Search results for: optimization modeling

Authors: Ian O'Loughlin

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Memory networks aim to integrate some of the recent successes in machine learning with a dynamic memory base that can be updated and deployed in artificial reasoning tasks. These models involve training networks to identify, update, and operate over stored elements in a large memory array in order, for example, to ably perform question and answer tasks parsing real-world and simulated discourses. This family of approaches still faces numerous challenges: the performance of these network models in simulated domains remains considerably better than in open, real-world domains, wide-context cues remain elusive in parsing words and sentences, and even moderately complex sentence structures remain problematic. This innovation, employing an array of stored and updatable ‘memory’ elements over which the system operates as it parses text input and develops responses to questions, is a compelling one for at least two reasons: first, it addresses one of the difficulties that standard machine learning techniques face, by providing a way to store a large bank of facts, offering a way forward for the kinds of long-term reasoning that, for example, recurrent neural networks trained on a corpus have difficulty performing. Second, the addition of a stored long-term memory component in artificial reasoning seems psychologically plausible; human reasoning appears replete with invocations of long-term memory, and the stored but dynamic elements in the arrays of memory networks are deeply reminiscent of the way that human memory is readily and often characterized. However, this apparent psychological plausibility is belied by a recent turn in the study of human memory in cognitive science. In recent years, the very notion that there is a stored element which enables remembering, however dynamic or reconstructive it may be, has come under deep suspicion. In the wake of constructive memory studies, amnesia and impairment studies, and studies of implicit memory—as well as following considerations from the cognitive neuroscience of memory and conceptual analyses from the philosophy of mind and cognitive science—researchers are now rejecting storage and retrieval, even in principle, and instead seeking and developing models of human memory wherein plasticity and dynamics are the rule rather than the exception. In these models, storage is entirely avoided by modeling memory using a recurrent neural network designed to fit a preconceived energy function that attains zero values only for desired memory patterns, so that these patterns are the sole stable equilibrium points in the attractor network. So although the array of long-term memory elements in memory networks seem psychologically appropriate for reasoning systems, they may actually be incurring difficulties that are theoretically analogous to those that older, storage-based models of human memory have demonstrated. The kind of emergent stability found in the attractor network models more closely fits our best understanding of human long-term memory than do the memory network arrays, despite appearances to the contrary.

Keywords: artificial reasoning, human memory, machine learning, neural networks

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Authors: I. Hosni, L. Bennaceur Farah, N. Saber, R Bennaceur

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Soil moisture content is a key variable in many environmental sciences. Even though it represents a small proportion of the liquid freshwater on Earth, it modulates interactions between the land surface and the atmosphere, thereby influencing climate and weather. Accurate modeling of the above processes depends on the ability to provide a proper spatial characterization of soil moisture. The measurement of soil moisture content allows assessment of soil water resources in the field of hydrology and agronomy. The second parameter in interaction with the radar signal is the geometric structure of the soil. Most traditional electromagnetic models consider natural surfaces as single scale zero mean stationary Gaussian random processes. Roughness behavior is characterized by statistical parameters like the Root Mean Square (RMS) height and the correlation length. Then, the main problem is that the agreement between experimental measurements and theoretical values is usually poor due to the large variability of the correlation function, and as a consequence, backscattering models have often failed to predict correctly backscattering. In this study, surfaces are considered as band-limited fractal random processes corresponding to a superposition of a finite number of one-dimensional Gaussian process each one having a spatial scale. Multiscale roughness is characterized by two parameters, the first one is proportional to the RMS height, and the other one is related to the fractal dimension. Soil moisture is related to the complex dielectric constant. This multiscale description has been adapted to two-dimensional profiles using the bi-dimensional wavelet transform and the Mallat algorithm to describe more correctly natural surfaces. We characterize the soil surfaces and sub-surfaces by a three layers geo-electrical model. The upper layer is described by its dielectric constant, thickness, a multiscale bi-dimensional surface roughness model by using the wavelet transform and the Mallat algorithm, and volume scattering parameters. The lower layer is divided into three fictive layers separated by an assumed plane interface. These three layers were modeled by an effective medium characterized by an apparent effective dielectric constant taking into account the presence of air pockets in the soil. We have adopted the 2D multiscale three layers small perturbations model including, firstly air pockets in the soil sub-structure, and then a vegetable canopy in the soil surface structure, that is to simulate the radar backscattering. A sensitivity analysis of backscattering coefficient dependence on multiscale roughness and new soil moisture has been performed. Later, we proposed to change the dielectric constant of the multilayer medium because it takes into account the different moisture values of each layer in the soil. A sensitivity analysis of the backscattering coefficient, including the air pockets in the volume structure with respect to the multiscale roughness parameters and the apparent dielectric constant, was carried out. Finally, we proposed to study the behavior of the backscattering coefficient of the radar on a soil having a vegetable layer in its surface structure.

Keywords: multiscale, bidimensional, wavelets, backscattering, multilayer, SPM, air pockets

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Authors: Hatem Abou-Senna, Essam Radwan

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With increasing traffic and limited resources, accommodating left-turning traffic has been a challenge for traffic engineers as they seek balance between intersection capacity and safety; these are two conflicting goals in the operation of a signalized intersection that are mitigated through signal phasing techniques. Hence, to increase the left-turn capacity and reduce the delay at the intersections, the Florida Department of Transportation (FDOT) moves forward with a vision of optimizing intersection control using innovative intersection designs through the Transportation Systems Management & Operations (TSM&O) program. These alternative designs successfully eliminate the left-turn phase, which otherwise reduces the conventional intersection’s (CI) efficiency considerably, and divide the intersection into smaller networks that would operate in a one-way fashion. This study focused on the Crossover Displaced Left-turn intersections (XDL), also known as Continuous Flow Intersections (CFI). The XDL concept is best suited for intersections with moderate to high overall traffic volumes, especially those with very high or unbalanced left turn volumes. There is little guidance on determining whether partial XDL intersections are adequate to mitigate the overall intersection condition or full XDL is always required. The primary objective of this paper was to evaluate the overall intersection performance in the case of different partial XDL designs compared to a full XDL. The XDL alternative was investigated for 4 different scenarios; partial XDL on the east-west approaches, partial XDL on the north-south approaches, partial XDL on the north and east approaches and full XDL on all 4 approaches. Also, the impact of increasing volume on the intersection performance was considered by modeling the unbalanced volumes with 10% increment resulting in 5 different traffic scenarios. The study intersection, located in Orlando Florida, is experiencing recurring congestion in the PM peak hour and is operating near capacity with volume to a capacity ratio closer to 1.00 due to the presence of two heavy conflicting movements; southbound and westbound. The results showed that a partial EN XDL alternative proved to be effective and compared favorably to a full XDL alternative followed by the partial EW XDL alternative. The analysis also showed that Full, EW and EN XDL alternatives outperformed the NS XDL and the CI alternatives with respect to the throughput, delay and queue lengths. Significant throughput improvements were remarkable at the higher volume level with percent increase in capacity of 25%. The percent reduction in delay for the critical movements in the XDL scenarios compared to the CI scenario ranged from 30-45%. Similarly, queue lengths showed percent reduction in the XDL scenarios ranging from 25-40%. The analysis revealed how partial XDL design can improve the overall intersection performance at various demands, reduce the costs associated with full XDL and proved to outperform the conventional intersection. However, partial XDL serving low volumes or only one of the critical movements while other critical movements are operating near or above capacity do not provide significant benefits when compared to the conventional intersection.

Keywords: continuous flow intersections, crossover displaced left-turn, microscopic traffic simulation, transportation system management and operations, VISSIM simulation model

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Authors: Hadi S. Hosseini, Larry A. Taber

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In the embryo, heart is initially a simple tubular structure that undergoes complex morphological changes as it transforms into a four-chambered pump. This work focuses on mechanisms that create heart tube (HT). The early embryo is composed of three relatively flat primary germ layers called endoderm, mesoderm, and ectoderm. Precardiac cells located within bilateral regions of the mesoderm called heart fields (HFs) fold and fuse along the embryonic midline to create the HT. The right and left halves of this plate fold symmetrically to bring their upper edges into contact along the midline, where they fuse. In a region near the fusion line, these layers then separate to generate the primitive HT and foregut, which then extend vertically. The anterior intestinal portal (AIP) is the opening at the caudal end of the foregut, which descends as the HT lengthens. The biomechanical mechanisms that drive this folding are poorly understood. Our central hypothesis is that folding is caused by differences in growth between the endoderm and mesoderm while subsequent extension is driven by contraction along the AIP. The feasibility of this hypothesis is examined using experiments with chick embryos and finite-element modeling (FEM). Fertilized white Leghorn chicken eggs were incubated for approximately 22-33 hours until appropriate Hamburger and Hamilton stage (HH5 to HH9) was reached. To inhibit contraction, embryos were cultured in media containing blebbistatin (myosin II inhibitor) for 18h. Three-dimensional models were created using ABAQUS (D. S. Simulia). The initial geometry consists of a flat plate including two layers representing the mesoderm and endoderm. Tissue was considered as a nonlinear elastic material with growth and contraction (negative growth) simulated using a theory, in which the total deformation gradient is given by F=F^*.G, where G is growth tensor and F* is the elastic deformation gradient tensor. In embryos exposed to blebbistatin, initial folding and AIP descension occurred normally. However, after HFs partially fused to create the upper part of the HT, fusion, and AIP descension stopped, and the HT failed to grow longer. These results suggest that cytoskeletal contraction is required only for the later stages of HT formation. In the model, a larger biaxial growth rate in the mesoderm compared to the endoderm causes the bilayered plate to bend ventrally, as the upper edge moves toward the midline, where it 'fuses' with the other half . This folding creates the upper section of the HT, as well as the foregut pocket bordered by the AIP. After this phase completes by stage HH7, contraction along the arch-shaped AIP pulls the lower edge of the plate downward, stretching the two layers. Results given by model are in reasonable agreement with experimental data for the shape of HT, as well as patterns of stress and strain. In conclusion, results of our study support our hypothesis for the creation of the heart tube.

Keywords: heart tube formation, FEM, chick embryo, biomechanics

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Authors: Giulia Fredi, Andrea Dorigato, Luca Fambri, Alessandro Pegoretti

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Thermal energy storage (TES) is the storage of heat for later use, thus filling the gap between energy request and supply. The most widely used materials for TES are the organic solid-liquid phase change materials (PCMs), such as paraffin. These materials store/release a high amount of latent heat thanks to their high specific melting enthalpy, operate in a narrow temperature range and have a tunable working temperature. However, they suffer from a low thermal conductivity and need to be confined to prevent leakage. These two issues can be tackled by confining PCMs with carbon nanotubes (CNTs). TES applications include the buildings industry, solar thermal energy collection and thermal management of electronics. In most cases, TES systems are an additional component to be added to the main structure, but if weight and volume savings are key issues, it would be advantageous to embed the TES functionality directly in the structure. Such multifunctional materials could be employed in the automotive industry, where the diffusion of lightweight structures could complicate the thermal management of the cockpit environment or of other temperature sensitive components. This work aims to produce epoxy/carbon structural laminates containing CNT-stabilized paraffin. CNTs were added to molten paraffin in a fraction of 10 wt%, as this was the minimum amount at which no leakage was detected above the melting temperature (45°C). The paraffin/CNT blend was cryogenically milled to obtain particles with an average size of 50 µm. They were added in various percentages (20, 30 and 40 wt%) to an epoxy/hardener formulation, which was used as a matrix to produce laminates through a wet layup technique, by stacking five plies of a plain carbon fiber fabric. The samples were characterized microstructurally, thermally and mechanically. Differential scanning calorimetry (DSC) tests showed that the paraffin kept its ability to melt and crystallize also in the laminates, and the melting enthalpy was almost proportional to the paraffin weight fraction. These thermal properties were retained after fifty heating/cooling cycles. Laser flash analysis showed that the thermal conductivity through the thickness increased with an increase of the PCM, due to the presence of CNTs. The ability of the developed laminates to contribute to the thermal management was also assessed by monitoring their cooling rates through a thermal camera. Three-point bending tests showed that the flexural modulus was only slightly impaired by the presence of the paraffin/CNT particles, while a more sensible decrease of the stress and strain at break and the interlaminar shear strength was detected. Optical and scanning electron microscope images revealed that these could be attributed to the preferential location of the PCM in the interlaminar region. These results demonstrated the feasibility of multifunctional structural TES composites and highlighted that the PCM size and distribution affect the mechanical properties. In this perspective, this group is working on the encapsulation of paraffin in a sol-gel derived organosilica shell. Submicron spheres have been produced, and the current activity focuses on the optimization of the synthesis parameters to increase the emulsion efficiency.

Keywords: carbon fibers, carbon nanotubes, lightweight materials, multifunctional composites, thermal energy storage

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Authors: B. Neethu, Diptesh Das

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The present study investigates the performance of a semi-active controller using magneto-rheological dampers (MR) for seismic response reduction of a multi-span bridge. The application of structural control to the structures during earthquake excitation involves numerous challenges such as proper formulation and selection of the control strategy, mathematical modeling of the system, uncertainty in system parameters and noisy measurements. These problems, however, need to be tackled in order to design and develop controllers which will efficiently perform in such complex systems. A control algorithm, which can accommodate un-certainty and imprecision compared to all the other algorithms mentioned so far, due to its inherent robustness and ability to cope with the parameter uncertainties and imprecisions, is the sliding mode algorithm. A sliding mode control algorithm is adopted in the present study due to its inherent stability and distinguished robustness to system parameter variation and external disturbances. In general a semi-active control scheme using an MR damper requires two nested controllers: (i) an overall system controller, which derives the control force required to be applied to the structure and (ii) an MR damper voltage controller which determines the voltage required to be supplied to the damper in order to generate the desired control force. In the present study a sliding mode algorithm is used to determine the desired optimal force. The function of the voltage controller is to command the damper to produce the desired force. The clipped optimal algorithm is used to find the command voltage supplied to the MR damper which is regulated by a semi active control law based on sliding mode algorithm. The main objective of the study is to propose a robust semi active control which can effectively control the responses of the bridge under real earthquake ground motions. Lumped mass model of the bridge is developed and time history analysis is carried out by solving the governing equations of motion in the state space form. The effectiveness of MR dampers is studied by analytical simulations by subjecting the bridge to real earthquake records. In this regard, it may also be noted that the performance of controllers depends, to a great extent, on the characteristics of the input ground motions. Therefore, in order to study the robustness of the controller in the present study, the performance of the controllers have been investigated for fourteen different earthquake ground motion records. The earthquakes are chosen in such a way that all possible characteristic variations can be accommodated. Out of these fourteen earthquakes, seven are near-field and seven are far-field. Also, these earthquakes are divided into different frequency contents, viz, low-frequency, medium-frequency, and high-frequency earthquakes. The responses of the controlled bridge are compared with the responses of the corresponding uncontrolled bridge (i.e., the bridge without any control devices). The results of the numerical study show that the sliding mode based semi-active control strategy can substantially reduce the seismic responses of the bridge showing a stable and robust performance for all the earthquakes.

Keywords: bridge, semi active control, sliding mode control, MR damper

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Authors: Zahide Tepeli Temiz, Itir Tari Comert

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Attachment patterns based on early emotional interactions between infant and primary caregiver continue to be influential in adult life, in terms of mental health and behaviors of individuals. Several studies reveal that infant-caregiver relationships have impressed the affect regulation, coping with stressful and negative situations, general satisfaction of life, and self image in adulthood, besides the attachment styles. The present study aims to examine the relationships between university students’ attachment style and their self-esteem, alexithymic features, satisfaction of life, and level of resilience. In line with this aim, the hypothesis of the prediction of attachment styles (anxious and avoidant) over life satisfaction, self-esteem, alexithymia, and psychological resilience was tested. Additionally, in this study Structural Equational Modeling was conducted to investigate the mediational role of self-esteem in the relationship between attachment styles and alexithymia, life satisfaction, and resilience. This model was examined with path analysis. The sample of the research consists of 425 university students who take education from several region of Turkey. The participants who sign the informed consent completed the Demographic Information Form, Experiences in Close Relationships-Revised, Rosenberg Self-Esteem Scale, The Satisfaction with Life Scale, Toronto Alexithymia Scale, and Resilience Scale for Adults. According to results, anxious, and avoidant dimensions of insecure attachment predicted the self-esteem score and alexithymia in positive direction. On the other hand, these dimensions of attachment predicted life satisfaction in negative direction. The results of linear regression analysis indicated that anxious and avoidant attachment styles didn’t predict the resilience. This result doesn’t support the theory and research indicating the relationship between attachment style and psychological resilience. The results of path analysis revealed the mediational role self esteem in the relation between anxious, and avoidant attachment styles and life satisfaction. In addition, SEM analysis indicated the indirect effect of attachment styles over alexithymia and resilience besides their direct effect. These findings support the hypothesis of this research relation to mediating role of self-esteem. Attachment theorists suggest that early attachment experiences, including supportive and responsive family interactions, have an effect on resilience to harmful situations in adult life, ability to identify, describe, and regulate emotions and also general satisfaction with life. Several studies examining the relationship between attachment styles and life satisfaction, alexithymia, and psychological resilience draw attention to mediational role of self-esteem. Results of this study support the theory of attachment patterns with the mediation of self-image influence the emotional, cognitive, and behavioral regulation of person throughout the adulthood. Therefore, it is thought that any intervention intended for recovery in attachment relationship will increase the self-esteem, life satisfaction, and resilience level, on the one side, decrease the alexithymic features, on the other side.

Keywords: alexithymia, anxious attachment, avoidant attachment, life satisfaction, path analysis, resilience, self-esteem, structural equation

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Authors: Tesfaldet Mekonnen Estifanos, Chen Hui, Afewerki Weldezgi

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Background: Intimate partner violence (hereafter IPV) is a major global public health challenge that tortures and disables women in the place where they are ought to be most secure within their own families. The fact that the family unit is commonly viewed as a private circle, violent acts towards women remains undermined. There are limited research and knowledge about the influencing factors linked to IPV in Sierra Leone. This study, therefore, estimates the prevalence rate and the predicting factors associated with IPV. Methods: Data were taken from Sierra-Leone Demographic and Health Survey (SDHS, 2013): the first in its form to incorporate information on domestic violence. Multistage cluster sampling research design was used, and information was gathered by a standard questionnaire. A total of 5185 respondents selected were interviewed, out of whom 870 were never been in union, thus excluded. To analyze the two dependent variables: experience of IPV, ‘ever’ and 'last 12 months prior to the survey', a total of 4315 (currently or formerly married) and 4029 women (currently in union) were included respectively. These dependent variables were constructed from the three forms of violence namely physical, emotional and sexual. Data analysis was applied using SPSS version 23, comprising three-step process. First, descriptive statistics were used to show the frequency distribution of both the outcome and explanatory variables. Second, bivariate analysis adopting chi-square test was applied to assess the individual relationship between the outcome and explanatory variables. Third, multivariate logistic regression analysis was undertaken using hierarchical modeling strategy to identify the influence of the explanatory variables on the outcome variables. Odds ratio (OR) and 95% confidence interval (CI) were utilized to examine the association of the variables considering p-values less than 0.05 statistically significant. Results: The prevalence of lifetime IPV among ever married women was 48.4%, while 39.8% of those currently married experienced IPV in the previous year preceding the survey. Women having 1 to 4 and more than 5 number of ever born babies were almost certain to encounter lifetime IPV. However, women who own a property, and those who referenced 3-5 reasons for which wife-beating is acceptable were less probably to experience lifetime IPV. Attesting parental violence, partner’s dominant marital behavior, and women afraid of their partner were the variables related to both experience of IPV ‘ever’ and ‘the previous year prior to the survey’. Respondents who concur that wife-beating is sensible in certain situations and occupations under the professional category had diminished chances of revealing IPV in the year prior to the data collection. Conclusion: This study indicated that factors significantly correlated with IPV in Sierra-Leone are mostly linked with husband related factors specifically, marital controlling behaviors. Addressing IPV in Sierra-Leone requires joint efforts that target men raise awareness to address controlling behavior and empower security in affiliations.

Keywords: husband behavior, married women, partner violence, Sierra Leone

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Authors: Abdelkhalek Bouchikhi, Elyes Benmokhtar, Sebastien Saletzki

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The aeronautical field is experiencing issues with RF spectrum congestion due to the constant increase in the number of flights, aircrafts and telecom systems on board. In addition, these systems are bulky in size, weight and energy consumption. The cognitive radio helps particularly solving the spectrum congestion issue by its capacity to detect idle frequency channels then, allowing an opportunistic exploitation of the RF spectrum. The present work aims to propose a new use case for aeronautical spectrum sharing and to study the performances of three different detection techniques: energy detector, matched filter and cyclostationary detector within the aeronautical use case. The spectrum in the proposed cognitive radio is allocated dynamically where each cognitive radio follows a cognitive cycle. The spectrum sensing is a crucial step. The goal of the sensing is gathering data about the surrounding environment. Cognitive radio can use different sensors: antennas, cameras, accelerometer, thermometer, etc. In IEEE 802.22 standard, for example, a primary user (PU) has always the priority to communicate. When a frequency channel witch used by the primary user is idle, the secondary user (SU) is allowed to transmit in this channel. The Distance Measuring Equipment (DME) is composed of a UHF transmitter/receiver (interrogator) in the aircraft and a UHF receiver/transmitter on the ground. While the future cognitive radio will be used jointly to alleviate the spectrum congestion issue in the aeronautical field. LDACS, for example, is a good candidate; it provides two isolated data-links: ground-to-air and air-to-ground data-links. The first contribution of the present work is a strategy allowing sharing the L-band. The adopted spectrum sharing strategy is as follow: the DME will play the role of PU which is the licensed user and the LDACS1 systems will be the SUs. The SUs could use the L-band channels opportunely as long as they do not causing harmful interference signals which affect the QoS of the DME system. Although the spectrum sensing is a key step, it helps detecting holes by determining whether the primary signal is present or not in a given frequency channel. A missing detection on primary user presence creates interference between PU and SU and will affect seriously the QoS of the legacy radio. In this study, first brief definitions, concepts and the state of the art of cognitive radio will be presented. Then, a study of three communication channel detection algorithms in a cognitive radio context is carried out. The study is made from the point of view of functions, material requirements and signal detection capability in the aeronautical field. Then, we presented a modeling of the detection problem by three different methods (energy, adapted filter, and cyclostationary) as well as an algorithmic description of these detectors is done. Then, we study and compare the performance of the algorithms. Simulations were carried out using MATLAB software. We analyzed the results based on ROCs curves for SNR between -10dB and 20dB. The three detectors have been tested with a synthetics and real world signals.

Keywords: aeronautic, communication, navigation, surveillance systems, cognitive radio, spectrum sensing, software defined radio

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Authors: Ksenia Volkova, Artur Petrosyan, Ignatii Dubyshkin, Alexei Ossadtchi

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Brain-computer interfaces are a growing research field producing many implementations that find use in different fields and are used for research and practical purposes. Despite the popularity of the implementations using non-invasive neuroimaging methods, radical improvement of the state channel bandwidth and, thus, decoding accuracy is only possible by using invasive techniques. Electrocorticography (ECoG) is a minimally invasive neuroimaging method that provides highly informative brain activity signals, effective analysis of which requires the use of machine learning methods that are able to learn representations of complex patterns. Deep learning is a family of machine learning algorithms that allow learning representations of data with multiple levels of abstraction. This study explores the potential of deep learning approaches for ECoG processing, decoding movement intentions and the perception of proprioceptive information. To obtain synchronous recording of kinematic movement characteristics and corresponding electrical brain activity, a series of experiments were carried out, during which subjects performed finger movements at their own pace. Finger movements were recorded with a three-axis accelerometer, while ECoG was synchronously registered from the electrode strips that were implanted over the contralateral sensorimotor cortex. Then, multichannel ECoG signals were used to track finger movement trajectory characterized by accelerometer signal. This process was carried out both causally and non-causally, using different position of the ECoG data segment with respect to the accelerometer data stream. The recorded data was split into training and testing sets, containing continuous non-overlapping fragments of the multichannel ECoG. A deep convolutional neural network was implemented and trained, using 1-second segments of ECoG data from the training dataset as input. To assess the decoding accuracy, correlation coefficient r between the output of the model and the accelerometer readings was computed. After optimization of hyperparameters and training, the deep learning model allowed reasonably accurate causal decoding of finger movement with correlation coefficient r = 0.8. In contrast, the classical Wiener-filter like approach was able to achieve only 0.56 in the causal decoding mode. In the noncausal case, the traditional approach reached the accuracy of r = 0.69, which may be due to the presence of additional proprioceptive information. This result demonstrates that the deep neural network was able to effectively find a representation of the complex top-down information related to the actual movement rather than proprioception. The sensitivity analysis shows physiologically plausible pictures of the extent to which individual features (channel, wavelet subband) are utilized during the decoding procedure. In conclusion, the results of this study have demonstrated that a combination of a minimally invasive neuroimaging technique such as ECoG and advanced machine learning approaches allows decoding motion with high accuracy. Such setup provides means for control of devices with a large number of degrees of freedom as well as exploratory studies of the complex neural processes underlying movement execution.

Keywords: brain-computer interface, deep learning, ECoG, movement decoding, sensorimotor cortex

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Authors: J. Ticona Chambi, E. A. De Almeida, C. A. Andrade Raymundo Gaiotto, A. M. Do Espírito Santo, L. Infantes, S. L. Cuffini

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The solubility of active pharmaceutical ingredients (APIs) is challenging for the pharmaceutical industry. The new multicomponent crystalline forms as cocrystal and solvates present an opportunity to improve the solubility of APIs. Commonly, the procedure to obtain multicomponent crystalline forms of a drug starts by screening the drug molecule with the different coformers/solvents. However, it is necessary to develop methods to obtain multicomponent forms in an efficient way and with the least possible environmental impact. The Hansen Solubility Parameters (HSPs) is considered a tool to obtain theoretical knowledge of the solubility of the target compound in the chosen solvent. H-Bond Propensity (HBP), Molecular Complementarity (MC), Coordination Values (CV) are tools used for statistical prediction of cocrystals developed by the Cambridge Crystallographic Data Center (CCDC). The HSPs and the CCDC tools are based on inter- and intra-molecular interactions. The curcumin (Cur), target molecule, is commonly used as an anti‐inflammatory. The demethoxycurcumin (Demcur) and bisdemethoxycurcumin (Bisdcur) are natural analogues of Cur from turmeric. Those target molecules have differences in their solubilities. In this way, the work aimed to analyze and compare different tools for multicomponent forms prediction (solvates) of Cur, Demcur and Biscur. The HSP values were calculated for Cur, Demcur, and Biscur using the chemical group contribution methods and the statistical optimization from experimental data. The HSPmol software was used. From the HSPs of the target molecules and fifty solvents (listed in the HSP books), the relative energy difference (RED) was determined. The probability of the target molecules would be interacting with the solvent molecule was determined using the CCDC tools. A dataset of fifty molecules of different organic solvents was ranked for each prediction method and by a consensus ranking of different combinations: HSP, CV, HBP and MC values. Based on the prediction, 15 solvents were selected as Dimethyl Sulfoxide (DMSO), Tetrahydrofuran (THF), Acetonitrile (ACN), 1,4-Dioxane (DOX) and others. In a starting analysis, the slow evaporation technique from 50°C at room temperature and 4°C was used to obtain solvates. The single crystals were collected by using a Bruker D8 Venture diffractometer, detector Photon100. The data processing and crystal structure determination were performed using APEX3 and Olex2-1.5 software. According to the results, the HSPs (theoretical and optimized) and the Hansen solubility sphere for Cur, Demcur and Biscur were obtained. With respect to prediction analyses, a way to evaluate the predicting method was through the ranking and the consensus ranking position of solvates already reported in the literature. It was observed that the combination of HSP-CV obtained the best results when compared to the other methods. Furthermore, as a result of solvent selected, six new solvates, Cur-DOX, Cur-DMSO, Bicur-DOX, Bircur-THF, Demcur-DOX, Demcur-ACN and a new Biscur hydrate, were obtained. Crystal structures were determined for Cur-DOX, Biscur-DOX, Demcur-DOX and Bicur-Water. Moreover, the unit-cell parameter information for Cur-DMSO, Biscur-THF and Demcur-ACN were obtained. The preliminary results showed that the prediction method is showing a promising strategy to evaluate the possibility of forming multicomponent. It is currently working on obtaining multicomponent single crystals.

Keywords: curcumin, HSPs, prediction, solvates, solubility

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Authors: Lamiek Abraham, Xinli Du, Yohan Noh, Polin Hsu, Tingting Wu, Tom Logan, Ifan Yen

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In the field of minimally invasive, smart medical instruments such as catheters and guidewires are typically used at a remote distance to gain access to the diseased artery, often negotiating tortuous, complex, and diseased vessels in the process. Three optical fiber sensors with a diameter of 1.5mm each that are 120° apart from each other is proposed to be mounted into a catheter-based pump device with a diameter of 10mm. These sensors are configured to solve the challenges surgeons face during insertion through curvy major vessels such as the aortic arch. Moreover, these sensors deal with providing information on rubbing the walls and shape sensing. This study presents an experimental and mathematical models of the optical fiber sensors with 2 degrees of freedom. There are two eight gear-shaped tubes made up of 3D printed thermoplastic Polyurethane (TPU) material that are connected. The optical fiber sensors are mounted inside the first tube for protection from external light and used TPU material as a prototype for a catheter. The second tube is used as a flat reflection for the light intensity modulation-based optical fiber sensors. The first tube is attached to the linear guide for insertion and withdrawal purposes and can manually turn it 45° by manipulating the tube gear. A 3D hard material phantom was developed that mimics the aortic arch anatomy structure in which the test was carried out. During the insertion of the sensors into the 3D phantom, datasets are obtained in terms of voltage, distance, and position of the sensors. These datasets reflect the characteristics of light intensity modulation of the optical fiber sensors with a plane project of the aortic arch structure shape. Mathematical modeling of the light intensity was carried out based on the projection plane and experiment set-up. The performance of the system was evaluated in terms of its accuracy in navigating through the curvature and information on the position of the sensors by investigating 40 single insertions of the sensors into the 3D phantom. The experiment demonstrated that the sensors were effectively steered through the 3D phantom curvature and to desired target references in all 2 degrees of freedom. The performance of the sensors echoes the reflectance of light theory, where the smaller the radius of curvature, the more of the shining LED lights are reflected and received by the photodiode. A mathematical model results are in good agreement with the experiment result and the operation principle of the light intensity modulation of the optical fiber sensors. A prototype of a catheter using TPU material with three optical fiber sensors mounted inside has been developed that is capable of navigating through the different radius of curvature with 2 degrees of freedom. The proposed system supports operators with pre-scan data to make maneuverability and bendability through curvy major vessels easier, accurate, and safe. The mathematical modelling accurately fits the experiment result.

Keywords: Intensity modulated optical fiber sensor, mathematical model, plane projection, shape sensing.

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Authors: S. Pradhan, V. Kumaran

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Centrifugal gas separation processes effect separation by utilizing the difference in the mole fraction in a high speed rotating cylinder caused by the difference in molecular mass, and consequently the centrifugal force density. These have been widely used in isotope separation because chemical separation methods cannot be used to separate isotopes of the same chemical species. More recently, centrifugal separation has also been explored for the separation of gases such as carbon dioxide and methane. The efficiency of separation is critically dependent on the secondary flow generated due to temperature gradients at the cylinder wall or due to inserts, and it is important to formulate accurate models for this secondary flow. The widely used Onsager model for secondary flow is restricted to very long cylinders where the length is large compared to the diameter, the limit of high stratification parameter, where the gas is restricted to a thin layer near the wall of the cylinder, and it assumes that there is no mass difference in the two species while calculating the secondary flow. There are two objectives of the present analysis of the rarefied gas flow in a rotating cylinder. The first is to remove the restriction of high stratification parameter, and to generalize the solutions to low rotation speeds where the stratification parameter may be O (1), and to apply for dissimilar gases considering the difference in molecular mass of the two species. Secondly, we would like to compare the predictions with molecular simulations based on the direct simulation Monte Carlo (DSMC) method for rarefied gas flows, in order to quantify the errors resulting from the approximations at different aspect ratios, Reynolds number and stratification parameter. In this study, we have obtained analytical and numerical solutions for the secondary flows generated at the cylinder curved surface and at the end-caps due to linear wall temperature gradient and external gas inflow/outflow at the axis of the cylinder. The effect of sources of mass, momentum and energy within the flow domain are also analyzed. The results of the analytical solutions are compared with the results of DSMC simulations for three types of forcing, a wall temperature gradient, inflow/outflow of gas along the axis, and mass/momentum input due to inserts within the flow. The comparison reveals that the boundary conditions in the simulations and analysis have to be matched with care. The commonly used diffuse reflection boundary conditions at solid walls in DSMC simulations result in a non-zero slip velocity as well as a temperature slip (gas temperature at the wall is different from wall temperature). These have to be incorporated in the analysis in order to make quantitative predictions. In the case of mass/momentum/energy sources within the flow, it is necessary to ensure that the homogeneous boundary conditions are accurately satisfied in the simulations. When these precautions are taken, there is excellent agreement between analysis and simulations, to within 10 %, even when the stratification parameter is as low as 0.707, the Reynolds number is as low as 100 and the aspect ratio (length/diameter) of the cylinder is as low as 2, and the secondary flow velocity is as high as 0.2 times the maximum base flow velocity.

Keywords: rotating flows, generalized onsager and carrier-Maslen model, DSMC simulations, rarefied gas flow

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Authors: N. Šarlija, S. Pfeifer, M. Jeger, A. Bilandžić

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Enterprise growth is generally considered as a key driver of competitiveness, employment, economic development and social inclusion. As such, it is perceived to be a highly desirable outcome of entrepreneurship for scholars and decision makers. The huge academic debate resulted in the multitude of theoretical frameworks focused on explaining growth stages, determinants and future prospects. It has been widely accepted that enterprise growth is most likely nonlinear, temporal and related to the variety of factors which reflect the individual, firm, organizational, industry or environmental determinants of growth. However, factors that affect growth are not easily captured, instruments to measure those factors are often arbitrary, causality between variables and growth is elusive, indicating that growth is not easily modeled. Furthermore, in line with heterogeneous nature of the growth phenomenon, there is a vast number of measurement constructs assessing growth which are used interchangeably. Differences among various growth measures, at conceptual as well as at operationalization level, can hinder theory development which emphasizes the need for more empirically robust studies. In line with these highlights, the main purpose of this paper is twofold. Firstly, to compare structure and performance of three growth prediction models based on the main growth measures: Revenues, employment and assets growth. Secondly, to explore the prospects of financial indicators, set as exact, visible, standardized and accessible variables, to serve as determinants of enterprise growth. Finally, to contribute to the understanding of the implications on research results and recommendations for growth caused by different growth measures. The models include a range of financial indicators as lag determinants of the enterprises’ performances during the 2008-2013, extracted from the national register of the financial statements of SMEs in Croatia. The design and testing stage of the modeling used the logistic regression procedures. Findings confirm that growth prediction models based on different measures of growth have different set of predictors. Moreover, the relationship between particular predictors and growth measure is inconsistent, namely the same predictor positively related to one growth measure may exert negative effect on a different growth measure. Overall, financial indicators alone can serve as good proxy of growth and yield adequate predictive power of the models. The paper sheds light on both methodology and conceptual framework of enterprise growth by using a range of variables which serve as a proxy for the multitude of internal and external determinants, but are unlike them, accessible, available, exact and free of perceptual nuances in building up the model. Selection of the growth measure seems to have significant impact on the implications and recommendations related to growth. Furthermore, the paper points out to potential pitfalls of measuring and predicting growth. Overall, the results and the implications of the study are relevant for advancing academic debates on growth-related methodology, and can contribute to evidence-based decisions of policy makers.

Keywords: growth measurement constructs, logistic regression, prediction of growth potential, small and medium-sized enterprises

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Authors: Rob Leslie, Taher Karimian

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The blockage of cross drainage structures is a risk that needs to be understood and managed or lessened through the design. A blockage is a random event, influenced by site-specific factors, which needs to be quantified for design. Under and overestimation of blockage can have major impacts on flood risk and cost associated with drainage structures. The importance of this matter is heightened for those projects located within sensitive lands. It is a particularly complex problem for large linear infrastructure projects (e.g., rail corridors) located within floodplains where blockage factors can influence flooding upstream and downstream of the infrastructure. The selection of the appropriate blockage factors for hydraulic modeling has been subject to extensive research by hydraulic engineers. This paper has been prepared to review the current Australian Rainfall and Runoff 2019 (ARR 2019) methodology for blockage assessment by applying this method to a transport corridor brownfield upgrade case study in New South Wales. The results of applying the method are also validated against asset data and maintenance records. ARR 2019 – Book 6, Chapter 6 includes advice and an approach for estimating the blockage of bridges and culverts. This paper concentrates specifically on the blockage of cross drainage structures. The method has been developed to estimate the blockage level for culverts affected by sediment or debris due to flooding. The objective of the approach is to evaluate a numerical blockage factor that can be utilized in a hydraulic assessment of cross drainage structures. The project included an assessment of over 200 cross drainage structures. In order to estimate a blockage factor for use in the hydraulic model, a process has been advanced that considers the qualitative factors (e.g., Debris type, debris availability) and site-specific hydraulic factors that influence blockage. A site rating associated with the debris potential (i.e., availability, transportability, mobility) at each crossing was completed using the method outlined in ARR 2019 guidelines. The hydraulic results inputs (i.e., flow velocity, flow depth) and qualitative factors at each crossing were developed into an advanced spreadsheet where the design blockage level for cross drainage structures were determined based on the condition relating Inlet Clear Width and L10 (average length of the longest 10% of the debris reaching the site) and the Adjusted Debris Potential. Asset data, including site photos and maintenance records, were then reviewed and compared with the blockage assessment to check the validity of the results. The results of this assessment demonstrate that the estimated blockage factors at each crossing location using ARR 2019 guidelines are well-validated with the asset data. The primary finding of the study is that the ARR 2019 methodology is a suitable approach for culvert blockage assessment that has been validated against a case study spanning a large geographical area and multiple sub-catchments. The study also found that the methodology can be effectively coded within a spreadsheet or similar analytical tool to automate its application.

Keywords: ARR 2019, blockage, culverts, methodology

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Authors: Linda Márcia Mendes Delazeri, Dênis Antônio Da Cunha

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Over the past few years, the evidence that human activities have altered the concentration of greenhouse gases in the atmosphere have become stronger, indicating that this accumulation is the most likely cause of climate change observed so far. The risks associated with climate change, although uncertain, have the potential to increase social vulnerability, exacerbating existing socioeconomic challenges. Developing countries are potentially the most affected by climate change, since they have less potential to adapt and are those most dependent on agricultural activities, one of the sectors in which the major negative impacts are expected. In Brazil, specifically, it is expected that the localities which form the semiarid region are among the most affected, due to existing irregularity in rainfall and high temperatures, in addition to economic and social factors endemic to the region. Given the strategic limitations to handle the environmental shocks caused by climate change, an alternative adopted in response to these shocks is migration. Understanding the specific features of migration flows, such as duration, destination and composition is essential to understand the impacts of migration on origin and destination locations and to develop appropriate policies. Thus, this study aims to examine whether climatic factors have contributed to rural-urban migration in semiarid municipalities in the recent past and how these migration flows will be affected by future scenarios of climate change. The study was based on microeconomic theory of utility maximization, in which, to decide to leave the countryside and move on to the urban area, the individual seeks to maximize its utility. Analytically, we estimated an econometric model using the modeling of Fixed Effects and the results confirmed the expectation that climate drivers are crucial for the occurrence of the rural-urban migration. Also, other drivers of the migration process, as economic, social and demographic factors were also important. Additionally, predictions about the rural-urban migration motivated by variations in temperature and precipitation in the climate change scenarios RCP 4.5 and 8.5 were made for the periods 2016-2035 and 2046-2065, defined by the Intergovernmental Panel on Climate Change (IPCC). The results indicate that there will be increased rural-urban migration in the semiarid region in both scenarios and in both periods. In general, the results of this study reinforce the need for formulations of public policies to avoid migration for climatic reasons, such as policies that give support to the productive activities generating income in rural areas. By providing greater incentives for family agriculture and expanding sources of credit for the farmer, it will have a better position to face climate adversities and to settle in rural areas. Ultimately, if migration becomes necessary, there must be the adoption of policies that seek an organized and planned development of urban areas, considering migration as an adaptation strategy to adverse climate effects. Thus, policies that act to absorb migrants in urban areas and ensure that they have access to basic services offered to the urban population would contribute to the social costs reduction of climate variability.

Keywords: climate change, migration, rural productivity, semiarid region

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Authors: Jasna Hrncic

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Poor family relations predict depression, but also to other mental health issues. Mediating effect of self-efficacy and differentiation of self and moderating effect of decreased accessibility and/or success of other adaptive and defensive mechanisms for overcoming social disadvantages could explain depression as a specific outcome of dysfunctional family relations. The present study analyzes the mediation effect of self-efficacy and differentiation of self from poor family functioning to depressive symptoms and the moderation effect of deprivation of liberty on the listed mediation effect. Deprivation of liberty has, as a general consequence, a decreased accessibility and/or success of many adaptive and defensive mechanisms. It is hypothesized that: 1) self-efficacy and differentiation of self will mediate between family functioning and depressiveness in the total sample, and 2) deprivation of liberty will moderate the stated relations. Cross-sectional study was conducted among 323 male juveniles in Serbia divided in three groups: 98 adolescents deprived of their liberty due to antisocial behavior (incarcerated antisocial group - IAG), 121 adolescents with antisocial behavior in their natural setting (antisocial control group - CAG) and 105 adolescents in general population (general control group - CGG). The CAG was included along with GCG to control the possible influence that comorbidity of antisocial behavior and depressiveness could have on results. Instruments for family relations assessment were: for a whole family of origin the emotional exchange scale and individuation scale from GRADIR by Knezevic, and for a relationship with mother PCS-YSR and CRPBI by barber, and intimacy, rejection, sacrifice, punishment, demands, control and internal control by Opacic and Kos. Differentiation of self (DOS) is measured by emotional self scale (Opacic), self-efficacy (SE) by general incompetence scale by Bezinovic, and depression by BDI (Back), CES-D (Radloff) and D6R (Momirovic). Two-path structural equation modeling based on most commonly reported fit indices, showed that the mediation model had unfavorable fit to our data for total sample [(χ2 (1, N = 324) = 13.73); RMSEA= .20 (90% CI= [.12, .30]); CFI= .98; NFI= .97; AIC=31.73]. Path model provided an adequate fit to the data only for AIG - and not to the data from ACG and GCG. SE and DOS mediated the relationship between PFF and depressiveness. Test of the indirect effects revealed that 23.85% of PFF influences on depressiveness is mediated by these two mediators (the quotient of mediated effect = .24). Test of specific indirect effects showed that SE mediates 22.17%, while DOS mediates 1.67% of PFF influence on depressiveness. Lack of expected mediation effect could be explained by missing other potential mediators (i.e., relationship with that father, social skills, self-esteem) and lower variability of both predictor and criterion variable due to their low levels on the whole sample and on control subsamples. Results suggested that inaccessibility and/or successfulness of other adaptive and defensive mechanisms for overcoming social disadvantages has a strong impact on the mediation effect of self/efficacy and differentiation of self from poor family functioning to depressive symptoms. Further researches could include other potential mediators and a sample of clinically depressed people.

Keywords: antisocial behavior, mediating effect, moderating effect, natural setting, incarceration

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Authors: Sinisa J. Vukicevic

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Edmonton is currently one of the youngest North American cities and has achieved significant growth over the past 40 years. Strong urban shift requires a new approach to how the city is envisioned, planned, and built. This approach is evidence-based scenario development, and an urban growth model was a key support tool in framing Edmonton development strategies, developing urban policies, and assessing policy implications. The urban growth model has been developed using the Metronamica software platform. The Metronamica land use model evaluated the dynamic of land use change under the influence of key development drivers (population and employment), zoning, land suitability, and land and activity accessibility. The model was designed following the Big City Moves ideas: become greener as we grow, develop a rebuildable city, ignite a community of communities, foster a healing city, and create a city of convergence. The Big City Moves were converted to three development scenarios: ‘Strong Central City’, ‘Node City’, and ‘Corridor City’. Each scenario has a narrative story that expressed scenario’s high level goal, scenario’s approach to residential and commercial activities, to transportation vision, and employment and environmental principles. Land use demand was calculated for each scenario according to specific density targets. Spatial policies were analyzed according to their level of importance within the policy set definition for the specific scenario, but also through the policy measures. The model was calibrated on the way to reproduce known historical land use pattern. For the calibration, we used 2006 and 2011 land use data. The validation is done independently, which means we used the data we did not use for the calibration. The model was validated with 2016 data. In general, the modeling process contain three main phases: ‘from qualitative storyline to quantitative modelling’, ‘model development and model run’, and ‘from quantitative modelling to qualitative storyline’. The model also incorporates five spatial indicators: distance from residential to work, distance from residential to recreation, distance to river valley, urban expansion and habitat fragmentation. The major finding of this research could be looked at from two perspectives: the planning perspective and technology perspective. The planning perspective evaluates the model as a tool for scenario development. Using the model, we explored the land use dynamic that is influenced by a different set of policies. The model enables a direct comparison between the three scenarios. We explored the similarities and differences of scenarios and their quantitative indicators: land use change, population change (and spatial allocation), job allocation, density (population, employment, and dwelling unit), habitat connectivity, proximity to objects of interest, etc. From the technology perspective, the model showed one very important characteristic: the model flexibility. The direction for policy testing changed many times during the consultation process and model flexibility in applying all these changes was highly appreciated. The model satisfied our needs as scenario development and evaluation tool, but also as a communication tool during the consultation process.

Keywords: urban growth model, scenario development, spatial indicators, Metronamica

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Authors: Jérémy Philippe, Lucien Baldas, Batoul Attar, Jean-Charles Mare

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The proposed communication deals with the research and development of a rotary direct-drive servo valve for aerospace applications. A key challenge of the project is to downsize the electromagnetic torque motor by reducing the torque required to drive the rotary spool. It is intended to optimize the spool and the sleeve geometries by combining a Computational Fluid Dynamics (CFD) approach with commercial optimization software. The present communication addresses an important phase of the project, which consists firstly of gaining confidence in the simulation results. It is well known that the force needed to pilot a sliding spool valve comes from several physical effects: hydraulic forces, friction and inertia/mass of the moving assembly. Among them, the flow force is usually a major contributor to the steady-state (or Root Mean Square) driving torque. In recent decades, CFD has gradually become a standard simulation tool for studying fluid-structure interactions. However, in the particular case of high-pressure valve design, the authors have experienced that the calculated overall hydraulic force depends on the parameterization and options used to build and run the CFD model. To solve this issue, the authors have selected the standard case of the linear spool valve, which is addressed in detail in numerous scientific references (analytical models, experiments, CFD simulations). The first CFD simulations run by the authors have shown that the evolution of the equivalent discharge coefficient vs. Reynolds number at the metering orifice corresponds well to the values that can be predicted by the classical analytical models. Oppositely, the simulated flow force was found to be quite different from the value calculated analytically. This drove the authors to investigate minutely the influence of the studied domain and the setting of the CFD simulation. It was firstly shown that the flow recirculates in the inlet and outlet channels if their length is not sufficient regarding their hydraulic diameter. The dead volume on the uncontrolled orifice side also plays a significant role. These examples highlight the influence of the geometry of the fluid domain considered. The second action was to investigate the influence of the type of mesh, the turbulence models and near-wall approaches, and the numerical solver and discretization scheme order. Two approaches were used to determine the overall hydraulic force acting on the moving spool. First, the force was deduced from the momentum balance on a control domain delimited by the valve inlet and outlet and the spool walls. Second, the overall hydraulic force was calculated from the integral of pressure and shear forces acting at the boundaries of the fluid domain. This underlined the significant contribution of the viscous forces acting on the spool between the inlet and outlet orifices, which are generally not considered in the literature. This also emphasized the influence of the choices made for the implementation of CFD calculation and results analysis. With the step-by-step process adopted to increase confidence in the CFD simulations, the authors propose a set of best practices and recommendations for the efficient use of CFD to design high-pressure spool valves.

Keywords: computational fluid dynamics, hydraulic forces, servovalve, rotary servovalve

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Authors: Antonella Falanga, Armando Cartenì

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Today, an unprecedented amount of data coming from several sources, including mobile devices, sensors, tracking systems, and online platforms, characterizes our lives. The term “big data” not only refers to the quantity of data but also to the variety and speed of data generation. These data hold valuable insights that, when extracted and analyzed, facilitate informed decision-making. The 4Vs of big data - velocity, volume, variety, and value - highlight essential aspects, showcasing the rapid generation, vast quantities, diverse sources, and potential value addition of these kinds of data. This surge of information has revolutionized many sectors, such as business for improving decision-making processes, healthcare for clinical record analysis and medical research, education for enhancing teaching methodologies, agriculture for optimizing crop management, finance for risk assessment and fraud detection, media and entertainment for personalized content recommendations, emergency for a real-time response during crisis/events, and also mobility for the urban planning and for the design/management of public and private transport services. Big data's pervasive impact enhances societal aspects, elevating the quality of life, service efficiency, and problem-solving capacities. However, during this transformative era, new challenges arise, including data quality, privacy, data security, cybersecurity, interoperability, the need for advanced infrastructures, and staff training. Within the transportation sector (the one investigated in this research), applications span planning, designing, and managing systems and mobility services. Among the most common big data applications within the transport sector are, for example, real-time traffic monitoring, bus/freight vehicle route optimization, vehicle maintenance, road safety and all the autonomous and connected vehicles applications. Benefits include a reduction in travel times, road accidents and pollutant emissions. Within these issues, the proper transport demand estimation is crucial for sustainable transportation planning. Evaluating the impact of sustainable mobility policies starts with a quantitative analysis of travel demand. Achieving transportation decarbonization goals hinges on precise estimations of demand for individual transport modes. Emerging technologies, offering substantial big data at lower costs than traditional methods, play a pivotal role in this context. Starting from these considerations, this study explores the usefulness impact of big data within transport demand estimation. This research focuses on leveraging (big) data collected during the COVID-19 pandemic to estimate the evolution of the mobility demand in Italy. Estimation results reveal in the post-COVID-19 era, more than 96 million national daily trips, about 2.6 trips per capita, with a mobile population of more than 37.6 million Italian travelers per day. Overall, this research allows us to conclude that big data better enhances rational decision-making for mobility demand estimation, which is imperative for adeptly planning and allocating investments in transportation infrastructures and services.

Keywords: big data, cloud computing, decision-making, mobility demand, transportation

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Authors: Rui Pedro de Sousa Guimarães Ferreira, Carlos Alberto Maia Domínguez

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Despite the ambitions to achieve climate neutrality by 2050, to fulfill the Paris Agreement's goals, the building and construction sector remains one of the most resource-intensive and greenhouse gas-emitting industries in the world, accounting for 40% of worldwide CO ₂ emissions. Over the past few decades, globalization and population growth have led to an exponential rise in demand in the housing market and, by extension, in the building industry. Considering this housing crisis, it is obvious that we will not stop building in the near future. However, the transition, which has already started, is challenging and complex because it calls for the worldwide participation of numerous organizations in altering how building systems, which have been a part of our everyday existence for over a century, are used. Wood is one of the alternatives that is most frequently used nowadays (under responsible forestry conditions) because of its physical qualities and, most importantly, because it produces fewer carbon emissions during manufacturing than steel or concrete. Furthermore, as wood retains its capacity to store CO ₂ after application and throughout the life of the building, working as a natural carbon filter, it helps to reduce greenhouse gas emissions. After a century-long focus on other materials, in the last few decades, technological advancements have made it possible to innovate systems centered around the use of wood. However, there are still some questions that require further exploration. It is necessary to standardize production and manufacturing processes based on prefabrication and modularization principles to achieve greater precision and optimization of the solutions, decreasing building time, prices, and waste from raw materials. In addition, this approach will make it possible to develop new architectural solutions to solve the rigidity and irreversibility of buildings, two of the most important issues facing housing today. Most current models are still created as inflexible, fixed, monofunctional structures that discourage any kind of regeneration, based on matrices that sustain the conventional family's traditional model and are founded on rigid, impenetrable compartmentalization. Adaptability and flexibility in housing are, and always have been, necessities and key components of architecture. People today need to constantly adapt to their surroundings and themselves because of the fast-paced, disposable, and quickly obsolescent nature of modern items. Migrations on a global scale, different kinds of co-housing, or even personal changes are some of the new questions that buildings have to answer. Designing with the reversibility of construction systems and materials in mind not only allows for the concept of "looping" in construction, with environmental advantages that enable the development of a circular economy in the sector but also unleashes multiple social benefits. In this sense, it is imperative to develop prefabricated and modular construction systems able to address the formalization of a reversible proposition that adjusts to the scale of time and its multiple reformulations, many of which are unpredictable. We must allow buildings to change, grow, or shrink over their lifetime, respecting their nature and, finally, the nature of the people living in them. It´s the ability to anticipate the unexpected, adapt to social factors, and take account of demographic shifts in society to stabilize communities, the foundation of real innovative sustainability.

Keywords: modular, timber, flexibility, housing

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Authors: Mehwish Jawaad

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Purpose: The concept of GrSCM (Green Supply Chain Management) in the academic and research field is still thought to be in the development stage especially in Asian Emerging Economies. The purpose of this paper is to contribute significantly to the first wave of empirical investigation on GrSCM Practices and Firm Performance measures in Pakistan. The aim of this research is to develop a more holistic approach towards investigating the impact of Green Supply Chain Management Practices (Ecodesign, Internal Environmental Management systems, Green Distribution, Green Purchasing and Cooperation with Customers) on multiple dimensions of Firm Performance Measures (Economic Performance, Environmental Performance and Operational Performance) with a mediating role of Investment Recovery and Competitiveness. This paper also serves as an initiative to identify if the relationship between Investment Recovery and Firm Performance Measures is mediated by Competitiveness. Design/ Methodology/Approach: This study is based on survey Data collected from 272, ISO (14001) Certified Textile Firms Based in Lahore, Faisalabad, and Karachi which are involved in Spinning, Dyeing, Printing or Bleaching. A Theoretical model was developed incorporating the constructs representing Green Activities and Firm Performance Measures of a firm. The data was analyzed using Partial Least Square Structural Equation Modeling. Senior and Mid-level managers provided the data reflecting the degree to which their organizations deal with both internal and external stakeholders to improve the environmental sustainability of their supply chain. Findings: Of the 36 proposed Hypothesis, 20 are considered valid and significant. The statistics result reveal that GrSCM practices positively impact Environmental Performance followed by Economic and Operational Performance. Investment Recovery acts as a strong mediator between Intra organizational Green activities and performance outcomes. The relationship of Reverse Logistics influencing outcomes is significantly mediated by Competitiveness. The pressure originating from customers exert significant positive influence on the firm to adopt Green Practices consequently leading to higher outcomes. Research Contribution/Originality: Underpinning the Resource dependence theory and as a first wave of investigating the impact of Green Supply chain on performance outcomes in Pakistan, this study intends to make a prominent mark in the field of research. Investment and Competitiveness together are tested as a mediator for the first time in this arena. Managerial implications: Practitioner is provided with a framework for assessing the synergistic impact of GrSCM practices on performance. Upgradation of Accreditations and Audit Programs on regular basis are the need of the hour. Making the processes leaner with the sale of excess inventories and scrap helps the firm to work more efficiently and productively.

Keywords: economic performance, environmental performance, green supply chain management practices, operational performance, sustainability, a textile sector of Pakistan

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Authors: Adriana Haulica

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Powered by Machine Learning, Precise medicine is tailored by now to use genetic and molecular profiling, with the aim of optimizing the therapeutic benefits for cohorts of patients. As the majority of Machine Language algorithms come from heuristics, the outputs have contextual validity. This is not very restrictive in the sense that medicine itself is not an exact science. Meanwhile, the progress made in Molecular Biology, Bioinformatics, Computational Biology, and Precise Medicine, correlated with the huge amount of human biology data and the increase in computational power, opens new healthcare challenges. A more accurate diagnosis is needed along with real-time treatments by processing as much as possible from the available information. The purpose of this paper is to present a deeper vision for the future of Artificial Intelligence in Precise medicine. In fact, actual Machine Learning algorithms use standard mathematical knowledge, mostly Euclidian metrics and standard computation rules. The loss of information arising from the classical methods prevents obtaining 100% evidence on the diagnosis process. To overcome these problems, we introduce MEDICOMPILLS, a new architectural concept tool of information processing in Precise medicine that delivers diagnosis and therapy advice. This tool processes poly-field digital resources: global knowledge related to biomedicine in a direct or indirect manner but also technical databases, Natural Language Processing algorithms, and strong class optimization functions. As the name suggests, the heart of this tool is a compiler. The approach is completely new, tailored for omics and clinical data. Firstly, the intrinsic biological intuition is different from the well-known “a needle in a haystack” approach usually used when Machine Learning algorithms have to process differential genomic or molecular data to find biomarkers. Also, even if the input is seized from various types of data, the working engine inside the MEDICOMPILLS does not search for patterns as an integrative tool. This approach deciphers the biological meaning of input data up to the metabolic and physiologic mechanisms, based on a compiler with grammars issued from bio-algebra-inspired mathematics. It translates input data into bio-semantic units with the help of contextual information iteratively until Bio-Logical operations can be performed on the base of the “common denominator “rule. The rigorousness of MEDICOMPILLS comes from the structure of the contextual information on functions, built to be analogous to mathematical “proofs”. The major impact of this architecture is expressed by the high accuracy of the diagnosis. Detected as a multiple conditions diagnostic, constituted by some main diseases along with unhealthy biological states, this format is highly suitable for therapy proposal and disease prevention. The use of MEDICOMPILLS architecture is highly beneficial for the healthcare industry. The expectation is to generate a strategic trend in Precise medicine, making medicine more like an exact science and reducing the considerable risk of errors in diagnostics and therapies. The tool can be used by pharmaceutical laboratories for the discovery of new cures. It will also contribute to better design of clinical trials and speed them up.

Keywords: bio-semantic units, multiple conditions diagnosis, NLP, omics

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Authors: Marina Shakleina, Konstantin Shaklein, Stanislav Yakiro

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The digitalization of modern human life over the last decade has facilitated the acquisition, storage, and processing of data, which are used to detect changes in consumer preferences and to improve the internal efficiency of the production process. This emerging trend has attracted academic interest in the use of big data in research. The study focuses on modeling the social comfort of the Russian population for the period 2010-2021 using big data. Big data provides enormous opportunities for understanding human interactions at the scale of society with plenty of space and time dynamics. One of the most popular big data sources is Google Trends. The methodology for assessing social comfort using big data involves several steps: 1. 574 words were selected based on the Harvard IV-4 Dictionary adjusted to fit the reality of everyday Russian life. The set of keywords was further cleansed by excluding queries consisting of verbs and words with several lexical meanings. 2. Search queries were processed to ensure comparability of results: the transformation of data to a 10-point scale, elimination of popularity peaks, detrending, and deseasoning. The proposed methodology for keyword search and Google Trends processing was implemented in the form of a script in the Python programming language. 3. Block and summary integral indicators of social comfort were constructed using the first modified principal component resulting in weighting coefficients values of block components. According to the study, social comfort is described by 12 blocks: ‘health’, ‘education’, ‘social support’, ‘financial situation’, ‘employment’, ‘housing’, ‘ethical norms’, ‘security’, ‘political stability’, ‘leisure’, ‘environment’, ‘infrastructure’. According to the model, the summary integral indicator increased by 54% and was 4.631 points; the average annual rate was 3.6%, which is higher than the rate of economic growth by 2.7 p.p. The value of the indicator describing social comfort in Russia is determined by 26% by ‘social support’, 24% by ‘education’, 12% by ‘infrastructure’, 10% by ‘leisure’, and the remaining 28% by others. Among 25% of the most popular searches, 85% are of negative nature and are mainly related to the blocks ‘security’, ‘political stability’, ‘health’, for example, ‘crime rate’, ‘vulnerability’. Among the 25% most unpopular queries, 99% of the queries were positive and mostly related to the blocks ‘ethical norms’, ‘education’, ‘employment’, for example, ‘social package’, ‘recycling’. In conclusion, the introduction of the latent category ‘social comfort’ into the scientific vocabulary deepens the theory of the quality of life of the population in terms of the study of the involvement of an individual in the society and expanding the subjective aspect of the measurements of various indicators. Integral assessment of social comfort demonstrates the overall picture of the development of the phenomenon over time and space and quantitatively evaluates ongoing socio-economic policy. The application of big data in the assessment of latent categories gives stable results, which opens up possibilities for their practical implementation.

Keywords: big data, Google trends, integral indicator, social comfort

Procedia PDF Downloads 177

Authors: Sumedha Weerasekara, Morgan Miles, Mark Morrison, Branka Krivokapic-Skoko

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This paper is aimed at exploring the interrelationships among entrepreneurial ecosystem factors and entrepreneurial cognition in regional and metropolitan ecosystems. Entrepreneurial ecosystem factors examined include: culture, infrastructure, access to finance, informal networks, support services, access to universities, and the depth and breadth of the talent pool. Using a multivariate approach we explore the impact of these ecosystem factors or elements on entrepreneurial cognition. In doing so, the existing body of knowledge from the literature on entrepreneurial ecosystem and cognition have been blended to explore the relationship between entrepreneurial ecosystem factors and cognition in a way not hitherto investigated. The concept of the entrepreneurial ecosystem has received increased attention as governments, universities and communities have started to recognize the potential of integrated policies, structures, programs and processes that foster entrepreneurship activities by supporting innovation, productivity and employment growth. The notion of entrepreneurial ecosystems has evolved and grown with the advancement of theoretical research and empirical studies. Importance of incorporating external factors like culture, political environment, and the economic environment within a single framework will enhance the capacity of examining the whole systems functionality to better understand the interaction of the entrepreneurial actors and factors within a single framework. The literature on clusters underplays the role of entrepreneurs and entrepreneurial management in creating and co-creating organizations, markets, and supporting ecosystems. Entrepreneurs are only one actor following a limited set of roles and dependent upon many other factors to thrive. As a consequence, entrepreneurs and relevant authorities should be aware of the other actors and factors with which they engage and rely, and make strategic choices to achieve both self and also collective objectives. The study uses stratified random sampling method to collect survey data from 12 different regions in regional and metropolitan regions of NSW, Australia. A questionnaire was administered online among 512 Small and medium enterprise owners operating their business in selected 12 regions in NSW, Australia. Data were analyzed using descriptive analyzing techniques and partial least squares - structural equation modeling. The findings show that even though there is a significant relationship between each and every entrepreneurial ecosystem factors, there is a weak relationship between most entrepreneurial ecosystem factors and entrepreneurial cognition. In the metropolitan context, the availability of finance and informal networks have the largest impact on entrepreneurial cognition while culture, infrastructure, and support services having the smallest impact and the talent pool and universities having a moderate impact on entrepreneurial cognition. Interestingly, in a regional context, culture, availability of finance, and the talent pool have the highest impact on entrepreneurial cognition, while informal networks having the smallest impact and the remaining factors – infrastructure, universities, and support services have a moderate impact on entrepreneurial cognition. These findings suggest the need for a location-specific strategy for supporting the development of entrepreneurial cognition.

Keywords: academic achievement, colour response card, feedback

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Authors: Domenico Palladino, Nicolandrea Calabrese, Francesca Caffari, Giulia Centi, Francesca Margiotta, Giovanni Murano, Laura Ronchetti, Paolo Signoretti, Lisa Volpe, Silvia Di Turi

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The aim to achieve a fully decarbonized building stock by 2050 stands as one of the most challenging issues within the spectrum of energy and climate objectives. Numerous strategies are imperative, particularly emphasizing the reduction and optimization of energy demand. Ensuring the high energy performance of buildings emerges as a top priority, with measures aimed at cutting energy consumptions. Concurrently, it is imperative to decrease greenhouse gas emissions by using renewable energy sources for the on-site energy production, thereby striving for an energy balance leading towards zero-emission buildings. Italy's predominant building stock comprises ancient buildings, many of which hold historical significance and are subject to stringent preservation and conservation regulations. Attaining high levels of energy efficiency and reducing CO2 emissions in such buildings poses a considerable challenge, given their unique characteristics and the imperative to adhere to principles of conservation and restoration. Additionally, conducting a meticulous analysis of these buildings' current state is crucial for accurately quantifying their energy performance and predicting the potential impacts of proposed renovation strategies on energy consumption reduction. Within this framework, the paper presents a pilot case in Rome, outlining a methodological approach for the renovation of historic buildings towards achieving Zero Emission Building (ZEB) objective. The building has a mixed function with offices, a conference hall, and an exposition area. The building envelope is made of historical and precious materials used as cladding which must be preserved. A thorough understanding of the building's current condition serves as a prerequisite for analyzing its energy performance. This involves conducting comprehensive archival research, undertaking on-site diagnostic examinations to characterize the building envelope and its systems, and evaluating actual energy usage data derived from energy bills. Energy simulations and audit are the first step in the analysis with the assessment of the energy performance of the actual current state. Subsequently, different renovation scenarios are proposed, encompassing advanced building techniques, to pinpoint the key actions necessary for improving mechanical systems, automation and control systems, and the integration of renewable energy production. These scenarios entail different levels of renovation, ranging from meeting minimum energy performance goals to achieving the highest possible energy efficiency level. The proposed interventions are meticulously analyzed and compared to ascertain the feasibility of attaining the Zero Emission Building objective. In conclusion, the paper provides valuable insights that can be extrapolated to inform a broader approach towards energy-efficient refurbishment of historical buildings that may have limited potential for renovation in their building envelopes. By adopting a methodical and nuanced approach, it is possible to reconcile the imperative of preserving cultural heritage with the pressing need to transition towards a sustainable, low-carbon future.

Keywords: energy conservation and transition, energy efficiency in historical buildings, buildings energy performance, energy retrofitting, zero emission buildings, energy simulation

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Authors: Hanan Begali, Shahi Dost, Annett Ziegler, Markus Cornberg, Maria-Esther Vidal, Anke R. M. Kraft

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Chronic hepatitis B virus (HBV) infection can be treated with nucleot(s)ide analog (NA), for example, which inhibits HBV replication. However, they have hardly any influence on the functional cure of HBV, which is defined by hepatitis B surface antigen (HBsAg) loss. NA needs to be taken life-long, which is not available for all patients worldwide. Additionally, NA-treated patients are still at risk of developing cirrhosis, liver failure, or hepatocellular carcinoma (HCC). Although each patient has the same components of the immune system, immune responses vary between patients. Therefore, a deeper understanding of the immune response against HBV in different patients is necessary to understand the parameters leading to HBV cure and to use this knowledge to optimize HBV therapies. This requires seamless integration of an enormous amount of diverse and fine-grained data from viral markers, e.g., hepatitis B core-related antigen (HBcrAg) and hepatitis B surface antigen (HBsAg). The data integration system relies on the assumption that profiling human immune systems requires the analysis of various variables (e.g., demographic data, treatments, pre-existing conditions, immune cell response, or HLA-typing) rather than only one. However, the values of these variables are collected independently. They are presented in a myriad of formats, e.g., excel files, textual descriptions, lab book notes, and images of flow cytometry dot plots. Additionally, patients can be identified differently in these analyses. This heterogeneity complicates the integration of variables, as data management techniques are needed to create a unified view in which individual formats and identifiers are transparent when profiling the human immune systems. The proposed study (HBsRE) aims at integrating heterogeneous data sets of 87 chronically HBV-infected patients, e.g., clinical data, immune cell response, and HLA-typing, with knowledge encoded in biomedical ontologies and open-source databases into a knowledge-driven framework. This new technique enables us to harmonize and standardize heterogeneous datasets in the defined modeling of the data integration system, which will be evaluated in the knowledge graph (KG). KGs are data structures that represent the knowledge and data as factual statements using a graph data model. Finally, the analytic data model will be applied on top of KG in order to develop a deeper understanding of the immune profiles among various patients and to evaluate factors playing a role in a holistic profile of patients with HBsAg level loss. Additionally, our objective is to utilize this unified approach to stratify patients for new effective treatments. This study is developed in the context of the project “Transforming big data into knowledge: for deep immune profiling in vaccination, infectious diseases, and transplantation (ImProVIT)”, which is a multidisciplinary team composed of computer scientists, infection biologists, and immunologists.

Keywords: chronic hepatitis B infection, immune response, knowledge graphs, ontology

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Authors: Natalia V. Naryzhnaya, Alexandr V. Mukhomedzyanov, Ivan A. Derkachev, Boris K. Kurbatov, Leonid N. Maslov

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Background: Techniques of adaptation to hypoxia and remote postconditioning (RPost) have great prospects for use in the clinic. However, recent studies have shown low efficacy of remote postconditioning in patients with AMI. We hypothesize that the reasons for this inefficiency may be metabolic disorders, which are very common, especially in patients with cardiovascular disease, and age of patients. The purpose of the study was to reveal the effectiveness of adaptation to chronic hypoxia and RPost. To determine the possible relationship between the decrease in the effectiveness of projective impacts and disorders of carbohydrate and lipid metabolism. Design: The study was carried out on Wistar rats 60 day old. MetS was induced by high-carbohydrate, high-fat diet (HСHFD). Modeling MS led to the formation of obesity, hypertension, impaired lipid and carbohydrate metabolism, hyperleptinemia, and moderate stress. Groups with adaptation to chronic hypoxia were subjected to hypoxia for 21 days at 12% O2 and 0.3% CO2 after complete of HСHFD. All animals were subjected to 45 min coronary occlusion and 120 min reperfusion. Groups with RPost, immediately after the end of ischemia, tourniquets were applied to the hind limbs in the area of the hip joint (3 times in the mode of 5 min ischemia, 5 min reperfusion). Results: RPost led to a twofold reduction of infarct size in rats with intact metabolism (р < 0.0001), while in rats with MetS, a decrease in infarct size during RPost was 25 % (p = 0.00003). A direct correlation was found between of infarct size during RPost and the serum leptin level of rats with MetC (r = 0.85). The presented data suggested that a decrease in the efficiency of remote postconditioning in rats with diet-induced metabolic syndrome depends on serum leptin. Chronic hypoxia resulted in a 38% reduced in infarct size in metabolically intact rats. The decrease of cardioprotection was observed in rats with chronic hypoxia and MetS. Infarct size showed a direct correlation with impaired glucose tolerance (AUC, glucose tolerance test, r = 0.034) and serum triglyceride levels (r = 0.39). Our study showed the dependence of cardioprotection in rats with metabolic syndrome during chronic hypoxia and DPost on opioids in the blood serum and myocardium, protein kinase C and NO synthase activity. Conclusion: The results obtained showed that the infarct-limiting efficiency of adaptation to hypoxia and remote postconditioning is reduced or completely absent in animals with metabolic syndrome. The increase in the infarction, in this case, directly depends on the disturbances in carbohydrate. lipid metabolism and opioids signaling. Funding: Investigation of effectiveness of chronic hypoxia at the metabolic syndrome was carried out within the support of Russian Science Foundation Grant 22-15-00048. Studies of the mechanisms of arterial hypertension in induced metabolic syndrome were carried out within the framework of the state assignment (122020300042-4). The work was performed using the Center for Collective Use "Medical Genomics".

Keywords: chronic hypoxia, opioids, remote postconditioning, metabolic syndrome

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Authors: Antonella Falanga, Armando Cartenì

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"Big data" refers to extremely vast and complex sets of data, encompassing extraordinarily large and intricate datasets that require specific tools for meaningful analysis and processing. These datasets can stem from diverse origins like sensors, mobile devices, online transactions, social media platforms, and more. The utilization of big data is pivotal, offering the chance to leverage vast information for substantial advantages across diverse fields, thereby enhancing comprehension, decision-making, efficiency, and fostering innovation in various domains. Big data, distinguished by its remarkable attributes of enormous volume, high velocity, diverse variety, and significant value, represent a transformative force reshaping the industry worldwide. Their pervasive impact continues to unlock new possibilities, driving innovation and advancements in technology, decision-making processes, and societal progress in an increasingly data-centric world. The use of these technologies is becoming more widespread, facilitating and accelerating operations that were once much more complicated. In particular, big data impacts across multiple sectors such as business and commerce, healthcare and science, finance, education, geography, agriculture, media and entertainment and also mobility and logistics. Within the transportation sector, which is the focus of this study, big data applications encompass a wide variety, spanning across optimization in vehicle routing, real-time traffic management and monitoring, logistics efficiency, reduction of travel times and congestion, enhancement of the overall transportation systems, but also mitigation of pollutant emissions contributing to environmental sustainability. Meanwhile, in public administration and the development of smart cities, big data aids in improving public services, urban planning, and decision-making processes, leading to more efficient and sustainable urban environments. Access to vast data reservoirs enables deeper insights, revealing hidden patterns and facilitating more precise and timely decision-making. Additionally, advancements in cloud computing and artificial intelligence (AI) have further amplified the potential of big data, enabling more sophisticated and comprehensive analyses. Certainly, utilizing big data presents various advantages but also entails several challenges regarding data privacy and security, ensuring data quality, managing and storing large volumes of data effectively, integrating data from diverse sources, the need for specialized skills to interpret analysis results, ethical considerations in data use, and evaluating costs against benefits. Addressing these difficulties requires well-structured strategies and policies to balance the benefits of big data with privacy, security, and efficient data management concerns. Building upon these premises, the current research investigates the efficacy and influence of big data by conducting an overview of the primary and recent implementations of big data in transportation systems. Overall, this research allows us to conclude that big data better provide to enhance rational decision-making for mobility choices and is imperative for adeptly planning and allocating investments in transportation infrastructures and services.

Keywords: big data, public transport, sustainable mobility, transport demand, transportation planning

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Authors: B. K. Kanungo, Monika Thakur, Minati Baral

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8-hydroxyquinoline, (8HQ), experiences a renaissance due to its utility as a building block in metallosupramolecular chemistry and its versatile use of its derivatives in various fields of analytical chemistry, materials science, and pharmaceutics. It forms stable complexes with a variety of metal ions. Assembly of more than one such unit to form a polydentate chelator enhances its coordinating ability and the related properties due to the chelate effect resulting in high stability constant. Keeping in view the above, a nonadentate chelator N-[3,5-bis(8-hydroxyquinoline-2-amido)cyclohexyl]-8-hydroxyquinoline-2-carboxamide, (TACH2OX), containing a central cis,cis-1,3,5-triaminocyclohexane appended to three 8-hydroxyquinoline at 2-position through amide linkage is developed, and its solution thermodynamics, photophysical and Density Functional Theory (DFT) studies were undertaken. The synthesis of TACH2OX was carried out by condensation of cis,cis-1,3,5-triaminocyclohexane, (TACH) with 8‐hydroxyquinoline‐2‐carboxylic acid. The brown colored solid has been fully characterized through melting point, infrared, nuclear magnetic resonance, electrospray ionization mass and electronic spectroscopy. In solution, TACH2OX forms protonated complexes below pH 3.4, which consecutively deprotonates to generate trinegative ion with the rise of pH. Nine protonation constants for the ligand were obtained that ranges between 2.26 to 7.28. The interaction of the chelator with two trivalent metal ion Fe3+ and Al3+ were studied in aqueous solution at 298 K. The metal-ligand formation constants (ML) obtained by potentiometric and spectrophotometric method agree with each other. The protonated and hydrolyzed species were also detected in the system. The in-silico studies of the ligand, as well as the complexes including their protonated and deprotonated species assessed by density functional theory technique, gave an accurate correlation with each observed properties such as the protonation constants, stability constants, infra-red, nmr, electronic absorption and emission spectral bands. The nature of electronic and emission spectral bands in terms of number and type were ascertained from time-dependent density functional theory study and the natural transition orbitals (NTO). The global reactivity indices parameters were used for comparison of the reactivity of the ligand and the complex molecules. The natural bonding orbital (NBO) analysis could successfully describe the structure and bonding of the metal-ligand complexes specifying the percentage of contribution in atomic orbitals in the creation of molecular orbitals. The obtained high value of metal-ligand formation constants indicates that the newly synthesized chelator is a very powerful synthetic chelator. The minimum energy molecular modeling structure of the ligand suggests that the ligand, TACH2OX, in a tripodal fashion firmly coordinates to the metal ion as hexa-coordinated chelate displaying distorted octahedral geometry by binding through three sets of N, O- donor atoms, present in each pendant arm of the central tris-cyclohexaneamine tripod.

Keywords: complexes, DFT, formation constant, TACH2OX

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