Search results for: Molecular Modeling

Authors: Manoj Kumar

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Ionization cross sections of molecules due to electron impact play an important role in chemical processes in various branches of applied physics, such as radiation chemistry, gas discharges, plasmas etching in semiconductors, planetary upper atmospheric physics, mass spectrometry, etc. In the present work, we have calculated the total ionization cross sections for Adenine (C₅H₅N₅), a biologically important molecule, by electron impact in the incident electron energy range from ionization threshold to 2 keV employing a well-known Jain-Khare semiempirical formulation based on Bethe and Möllor cross sections. In the non-availability of the experimental results, the present results are in good agreement qualitatively as well as quantitatively with available theoretical results. The present results drive our confidence for further investigation of complex bio-molecule with better accuracy. Notwithstanding, the present method can deduce reliable cross-sectional data for complex targets with adequate accuracy and may facilitate the acclimatization of calculated cross-sections into atomic molecular cross-section data sets for modeling codes and other applications.

Keywords: electron impact ionization cross-sections, oscillator strength, jain-khare semiempirical approach

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Authors: Fatemeh Yazdanmehr, Iulian Nistor

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The scope of the current study is the evaluation of the electric field effect on electrostatic desalting mathematical modeling with laboratory data. This research study was focused on developing a model for an existing operation desalting unit of one of the Iranian heavy oil field with a 75 MBPD production capacity. The high temperature of inlet oil to dehydration unit reduces the oil recovery, so the mathematical modeling of desalter operation parameters is very significant. The existing production unit operating data has been used for the accuracy of the mathematical desalting plant model. The inlet oil temperature to desalter was decreased from 110 to 80°C, and the desalted electrical field was increased from 0.75 to 2.5 Kv/cm. The model result shows that the desalter parameter changes meet the water-oil specification and also the oil production and consequently annual income is increased. In addition to that, changing desalter operation conditions reduces environmental footprint because of flare gas reduction. Following to specify the accuracy of selected electrostatic desalter electrical field, laboratory data has been used. Experimental data are used to ensure the effect of electrical field change on desalter. Therefore, the lab test is done on a crude oil sample. The results include the dehydration efficiency in the presence of a demulsifier and under electrical field (0.75 Kv) conditions at various temperatures. Comparing lab experimental and electrostatic desalter mathematical model results shows 1-3 percent acceptable error which confirms the validity of desalter specification and operation conditions changes.

Keywords: desalter, electrical field, demulsification, mathematical modeling, water-oil separation

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Authors: Eric Chabrol, Sidonia B.G. Eckle, Renate de Boer, James McCluskey, Jamie Rossjohn, Mirjam H.M. Heemskerk, Stephanie Gras

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αβ and γδ T-cells are disparate T-cell lineages that, via their use of either αβ or γδ T-cell antigen receptors (TCRs) respectively, can respond to distinct antigens. Here we characterise a new population of human T-cells, term δβ T-cells, that express TCRs comprising a TCR-δ variable gene fused to a Joining-α/Constant-α domain, paired with an array of TCR-β chains. We characterised the cellular, functional, biophysical and structural characteristic feature of this new T-cells population that reveal some new insight into TCR diversity. We provide molecular bases of how δβ T-cells can recognise viral peptide presented by Human Leukocyte Antigen (HLA) molecule. Our findings highlight how components from αβ and γδTCR gene loci can recombine to confer antigen specificity thus expanding our understanding of T-cell biology and TCR diversity.

Keywords: new delta-beta TCR, HLA, viral peptide, structural immunology

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Authors: Seyed Abolhasan Naeini, M. Mortezaee

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Various factors such as the method of installation, the pile type, the pile material and the pile shape, can affect the final bearing capacity of a pile executed in the soil; among them, the method of installation is of special importance. The physical modeling is among the best options in the laboratory study of the piles behavior. Therefore, the current paper first presents and reviews the frustum confining vesel (FCV) as a suitable tool for physical modeling of deep foundations. Then, by describing the loading tests of two open-ended and closed-end steel piles, each of which has been performed in two methods, “with displacement" and "without displacement", the effect of end conditions and installation method on the final bearing capacity of the pile is investigated. The soil used in the current paper is silty sand of Firoozkooh. The results of the experiments show that in general the without displacement installation method has a larger bearing capacity in both piles, and in a specific method of installation the closed ended pile shows a slightly higher bearing capacity.

Keywords: physical modeling, frustum confining vessel, pile, bearing capacity, installation method

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Authors: L. Hammadi, D. Boukhaloua

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In this study, a numerical model was developed to predict cavitation phenomena around a NACA0009 profile. The equations of the Rayleigh-Plesset and modified Rayleigh-Plesset are used to modeling the cavitation by bubble around a NACA0009 profile. The study shows that the distributions of pressures around extrados and intrados of profile for angle of incidence equal zero are the same. The study also shows that the increase in the angle of incidence makes it possible to differentiate the pressures on the intrados and the extrados.

Keywords: cavitation, NACA0009 profile, flow, pressure coefficient

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Authors: M. Abouelatta, A. Shaker, M. El-Banna, G. T. Sayah, C. Gontrand, A. Zekry

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In this paper, a methodology for physically modeling the intrinsic MOS part and the drift region of the n-channel Laterally Double-diffused MOSFET (LDMOS) is presented. The basic physical effects like velocity saturation, mobility reduction, and nonuniform impurity concentration in the channel are taken into consideration. The analytical model is implemented using MATLAB. A comparison of the simulations from technology computer aided design (TCAD) and that from the proposed analytical model, at room temperature, shows a satisfactory accuracy which is less than 5% for the whole voltage domain.

Keywords: LDMOS, MATLAB, RESURF, modeling, TCAD

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Authors: Zahira Belkacemi

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One of the most important tools in conservation biology is information on the geographic distribution of species and the variables determining those patterns. In this study, we used maximum-entropy niche modeling (Maxent) to predict the current and future distribution of Anthus pratensis using climatic variables. The results showed that the species would not be highly affected by the climate change in shifting its distribution; however, the results of this study should be improved by taking into account other predictors, and that the NATURA 2000 protected sites will be efficient at 42% in protecting the species.

Keywords: anthus pratensis, climate change, Europe, species distribution model

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Authors: Sebai Amal, Massuel Sylvain

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Groundwater is the key element of the development of most of the semi-arid areas where water resources are increasingly scarce due to an irregularity of precipitation, on the one hand, and an increasing demand on the other hand. This is the case of the watershed of the Central Tunisia Merguellil, object of the present study, which focuses on an implementation of an underground flows hydrodynamic model to understand the recharge processes of the Kairouan’s plain groundwater by aquifers boundary through the hydraulic threshold of El Haouareb. The construction of a conceptual geological 3D model by the Hydro GeoBuilder software has led to a definition of the aquifers geometry in the studied area thanks to the data acquired by the analysis of geologic sections of drilling and piezometers crossed shells partially or in full. Overall analyses of the piezometric Chronicles of different piezometers located at the level of the dam indicate that the influence of the dam is felt especially in the aquifer carbonate which confirms that the dynamics of this aquifer are highly correlated to the dam’s dynamic. Groundwater maps, high and low-water dam, show a flow that moves towards the threshold of El Haouareb to the discharge of the waters of Ain El Beidha discharge towards the plain of Kairouan. Software FEFLOW 5.2 steady hydrodynamic modeling to simulate the hydraulic threshold at the level of the dam El Haouareb in a satisfactory manner. However, the sensitivity study to the different parameters shows equivalence problems and a fix to calibrate the limestones’ permeability. This work could be improved by refining the timing steady and amending the representation of limestones in the model.

Keywords: Hydrodynamic modeling, lithological modeling, hydraulic, semi-arid, merguellil, central Tunisia

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Authors: J.Zambrano Nájera, M.Gómez Valentín

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Increases in urbanization during XX century, have brought as one major problem the increased of sediment production. Hydraulic erosion is one of the major causes of increasing of sediments in small urban catchments. Such increments in sediment yielding in header urban catchments can caused obstruction of drainage systems, making impossible to capture urban runoff, increasing runoff volumes and thus exacerbating problems of urban flooding. For these reasons, it is more and more important to study of sediment production in urban watershed for properly analyze and solve problems associated to sediments. The study of sediments production has improved with the use of mathematical modeling. For that reason, it is proposed a new physically based model applicable to small header urban watersheds that includes the advantages of distributed physically base models, but with more realistic data requirements. Additionally, in this paper the model proposed is compared with a lumped model, reviewing the results, the advantages and disadvantages between the both of them.

Keywords: erosion, hydrologic modeling, urban runoff, sediment modeling, sediment yielding, urban planning

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Authors: Gadiri Sabiha

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Introduction: Current allergy diagnostic tools using Multiplex technology have made it possible to increase the efficiency of the search for specific IgE. This opportunity is provided by the newly developed “Alex Biochip”, consisting of a panel of 282 allergens in native and molecular form, a CCD inhibitor, and the potential for detecting cross-reactive allergens. We evaluated the performance of this technology in detecting cross-reactivity in previously explored patients. Material/Method: The sera of 39 patients presenting sensitization and polysensitization profiles were explored. The search for specific IgE is carried out by the Alex ® IgE Biochip, and the results are analyzed by nature and by molecular family of allergens using specific software. Results/Discussion: The analysis gave a particular profile of cross-reactivity allergens: 33% for the Ole e1 family, 31% for NPC2, 26% for storage proteins, 20% for Tropomyosin, 10% for LTPs, 10% for Arginine Kinase and 10% for Uteroglobin CCDs were absent in all patients. The “Ole e1” allergen is responsible for a pollen-pollen cross allergy. The storage proteins found and LTP are not species-specific, causing cross-pollen-food allergy. The nDer p2 of the NPC2 family is responsible for cross-reactivity between mite species. Conclusion: The cross-reactivities responsible for mixed syndromes at diagnosis in our patients were dominated by pollen-pollen and pollen-food syndromes. They allow the identification of severity factors linked to the prognosis and the best-adapted immunotherapy.

Keywords: specific IgE, allergy, cross reactivity, molecular allergens

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Authors: Mohammad Javad Mollakazemi, Farhad Asadi, Aref Ghafouri

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Performance of different filtering approaches depends on modeling of dynamical system and algorithm structure. For modeling and smoothing the data the evaluation of posterior distribution in different filtering approach should be chosen carefully. In this paper different filtering approaches like filter KALMAN, EKF, UKF, EKS and smoother RTS is simulated in some trajectory tracking of path and accuracy and limitation of these approaches are explained. Then probability of model with different filters is compered and finally the effect of the noise variance to estimation is described with simulations results.

Keywords: Gaussian approximation, Kalman smoother, parameter estimation, noise variance

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Authors: Temnov D., Volgina E., Gerasimov D.

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Relaxation processes in polyvinylidene fluoride (PVDF) films were studied by the method of thermally stimulated fractional polarization currents (TSTF). The films were obtained by extrusion of a polymer melt followed by isometric annealing. PVDF granules of the Kynar-720 brand (Atofina Chemicals, USA) with a molecular weight of Mw=190,000 g•mol-1 were used for the manufacture of films. The annealing temperature was varied in the range from 120 °C to 170 °C in increments of 10 °C. The dependences of the degree of crystallinity of films (χ) and the intensity of thermally stimulated depolarization currents on the annealing temperature (Toc) are investigated. The TSTF spectra were obtained at the TSC II facility (Setaram, France). Measurements were carried out in a helium atmosphere, and the values of currents were determined by a Keithley electrometer. The annealed PVDF films were polarized at an electric field strength of 100 V/mm at a temperature of 31°C, after which they were cooled to 26°C, at which they were kept for 1 minute. During depolarization, the external field was removed, and the short-circuit sample was cooled to 0°C. The thermally stimulated short-circuit current was recorded during linear heating. Relaxation processes in PVDF films were studied in the temperature range from 0 – 70 °C. It is shown that the intensity curve of the peaks of TST FP has a course that is the reverse of the dependence of the degree of crystallinity on the annealing temperature. This allows us to conclude that the relaxation processes occurring in PVDF in the 35°C region are associated with the amorphous part of the structure of PVDF films between the layers of the spherulite crystalline phase.

Keywords: molecular and supramolecular structure, thermally stimulated currents, polyvinylidene fluoride films, relaxation processes

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Authors: Javed Mohammed

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Right now, bio-medical infrastructure lags well behind the curve. Our healthcare system is dispersed and disjointed; medical records are a bit of a mess; and we do not yet have the capacity to store and process the crazy amounts of data coming our way from widespread whole-genome sequencing. And then there are privacy issues. Despite these infrastructure challenges, some researchers are plunging into bio medical Big Data now, in hopes of extracting new and actionable knowledge. They are doing delving into molecular-level data to discover bio markers that help classify patients based on their response to existing treatments; and pushing their results out to physicians in novel and creative ways. Computer scientists and bio medical researchers are able to transform data into models and simulations that will enable scientists for the first time to gain a profound under-standing of the deepest biological functions. Solving biological problems may require High-Performance Computing HPC due either to the massive parallel computation required to solve a particular problem or to algorithmic complexity that may range from difficult to intractable. Many problems involve seemingly well-behaved polynomial time algorithms (such as all-to-all comparisons) but have massive computational requirements due to the large data sets that must be analyzed. High-throughput techniques for DNA sequencing and analysis of gene expression have led to exponential growth in the amount of publicly available genomic data. With the increased availability of genomic data traditional database approaches are no longer sufficient for rapidly performing life science queries involving the fusion of data types. Computing systems are now so powerful it is possible for researchers to consider modeling the folding of a protein or even the simulation of an entire human body. This research paper emphasizes the computational biology's growing need for high-performance computing and Big Data. It illustrates this article’s indispensability in meeting the scientific and engineering challenges of the twenty-first century, and how Protein Folding (the structure and function of proteins) and Phylogeny Reconstruction (evolutionary history of a group of genes) can use HPC that provides sufficient capability for evaluating or solving more limited but meaningful instances. This article also indicates solutions to optimization problems, and benefits Big Data and Computational Biology. The article illustrates the Current State-of-the-Art and Future-Generation Biology of HPC Computing with Big Data.

Keywords: high performance, big data, parallel computation, molecular data, computational biology

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Authors: Amr A. EL Hanafy, Yasir Anwar, Saleh A. Mohamed, Saleh Mohamed Saleh Al-Garni, Jamal S. M. Sabir , Osama A. H. Abu Zinadah, Mohamed Morsi Ahmed

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In the vicinity of the red sea about 15 fungi species were isolated from oil contaminated sites. On the basis of aptitude to degrade the crude oil and DCPIP assay, two fungal isolates were selected amongst 15 oil degrading strains. Analysis of ITS-1, ITS-2 and amplicon pyrosequencing studies of fungal diversity revealed that these strains belong to Penicillium and Aspergillus species. Two strains that proved to be the most efficient in degrading crude oil was Aspergillus niger (54 %) and Penicillium commune (48 %) Subsequent to two weeks of cultivation in BHS medium the degradation rate were recorded by using spectrophotometer and GC-MS. Hence, it is cleared that these fungal strains has the capability of degradation and can be utilized for cleaning the Saudi Arabian environment.

Keywords: fungal strains, hydrocarbon contaminants, molecular identification, biodegradation, GC-MS

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Authors: Abdul Hadi Bin Abdol Rahim, Alhassan Salami Tijani

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Hydrogen produced by means of polymer electrolyte membrane electrolyzer (PEME) is one of the most promising methods due to clean and renewable energy source. In the process, some energy loss due to mass transfer through a PEM is caused by diffusion, electro-osmotic drag, and the pressure difference between the cathode channel and anode channel. In PEME water molecules and ionic particles transferred between the electrodes from anode to cathode, Extensive mixing of the hydrogen and oxygen at anode channel due to gases cross-over must be avoided. In recent times the consciousness of safety issue in high pressure PEME where the oxygen mix with hydrogen at anode channel could create, explosive conditions have generated a lot of concern. In this paper, the steady state and simulation analysis of gases crossover in PEME on the temperature and pressure effect are presented. The simulations have been analysis in MATLAB based on the well-known Fick’s Law of molecular diffusion. The simulation results indicated that as temperature increases, there is a significant decrease in operating voltage.

Keywords: diffusion, gases crosover, steady state, Fick’s law

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Authors: K. Soldatova, Y. Galerkin

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A loading factor performance is necessary for the modeling of centrifugal compressor gas dynamic performance curve. Measured loading factors are linear function of a flow coefficient at an impeller exit. The performance does not depend on the compressibility criterion. To simulate loading factor performances, the authors present two parameters: a loading factor at zero flow rate and an angle between an ordinate and performance line. The calculated loading factor performances of non-viscous are linear too and close to experimental performances. Loading factor performances of several dozens of impellers with different blade exit angles, blade thickness and number, ratio of blade exit/inlet height, and two different type of blade mean line configuration. There are some trends of influence, which are evident – comparatively small blade thickness influence, and influence of geometry parameters is more for impellers with bigger blade exit angles, etc. Approximating equations for both parameters are suggested. The next phase of work will be simulating of experimental performances with the suggested approximation equations as a base.

Keywords: loading factor performance, centrifugal compressor, impeller, modeling

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Authors: A. Sebti Bouzid, S. Igoud, L. Aoudjit, H. Lebik

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Mathematical modeling and numerical simulation have emerged over the past two decades as one of the key tools for design and optimize performances of physical and chemical processes intended to water disinfection. Water photolysis is an efficient and economical technique to reduce bacterial contamination. It exploits the germicidal effect of solar ultraviolet irradiation to inactivate pathogenic microorganisms. The design of photo-reactor operating in continuous disinfection system, required tacking in account the hydrodynamic behavior of water in the reactor. Since the kinetic of disinfection depends on irradiation intensity distribution, coupling the hydrodynamic and solar radiation distribution is of crucial importance. In this work we propose a numerical simulation study for hydrodynamic and solar irradiation distribution in a tubular photo-reactor. We have used the Computational Fluid Dynamic code Fluent under the assumption of three-dimensional incompressible flow in unsteady turbulent regimes. The results of simulation concerned radiation, temperature and velocity fields are discussed and the effect of inclination angle of reactor relative to the horizontal is investigated.

Keywords: solar water disinfection, hydrodynamic modeling, solar irradiation modeling, CFD Fluent

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Authors: Amit Tribedi

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Genuine Quantumness present in Quantum Systems is the resource for implementing Quantum Information and Computation Protocols which can outperform the classical counterparts. These Quantumness measures encompass non-local ones known as quantum entanglement (QE) and quantum information theoretic (QIT) ones, e.g. Quantum Discord (QD). In this paper, some well-known measures of QE and QD in some wheel-like frustrated molecular magnetic systems have been studied. One of the systems has already been synthesized using coordination chemistry, and the other is hypothetical, where the dominant interaction is the spin-spin exchange interaction. Exact analytical methods and exact numerical diagonalization methods have been used. Some counter-intuitive non-trivial features, like non-monotonicity of quantum correlations with temperature, persistence of multipartite entanglement over bipartite ones etc. indicated by the behaviour of the correlations and the QIT measures have been found. The measures, being operational ones, can be used to realize the resource of Quantumness in experiments.

Keywords: 0D Magnets, discord, entanglement, frustration

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Authors: F. S. Alavi, D. Mowla, F. Esmaeilzadeh

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In this paper, the core of Sarkhoon Gas Condensate Reservoir located in the south of Iran was thermodynamically modeled in order to study the natural depletion process and methane injection phenomena for enhanced gas-condensate recovery using the Eclipse 300 compositional simulator. Modeling was performed for three different core lengths with different production and injection flow rates in both vertical and horizontal cases. According to the results, the final condensate in place value in the natural depletion process is approximately independent of the production rate for a given pressure drop. The final condensate in place value is lower in vertical cases compared to horizontal cases. An increase in the injection flow rate leads to a decrease in the percentage of gascondensate recovery. In cores of equal length, gas condensate recovery percent is higher in vertical cases in comparison to horizontal cases. For a constant injection rate, decreasing the core length leads to a decrease in gas condensate recovery.

Keywords: reservoir simulation, methane injection, enhanced condensate recovery, reservoir core, modeling

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Authors: Sanjay Kumar, Lillie Dewan

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The study of complex dynamic systems has advanced through various scientific approaches with the help of computer modeling. The common design trends in aerospace system design can be applied to quadcopter design. A quadcopter is a nonlinear, under-actuated system with complex aerodynamics parameters and creates challenges that demand new, robust, and effective control approaches. The flight control stability can be improved by planning and tracking the trajectory and reducing the effect of sensors and the operational environment. This paper presents a modern design Simmechanics visual modeling approach for a mechanical model of a quadcopter with three degrees of freedom. The Simmechanics model, considering inertia, mass, and geometric properties of a dynamic system, produces multiple translation and rotation maneuvers. The proportional, integral, and derivative (PID) controller is integrated with the Simmechanics model to follow a predefined quadcopter rotational trajectory for a fixed time interval. The results presented are satisfying. The simulation of the quadcopter control performed operations successfully.

Keywords: nonlinear system, quadcopter model, simscape modelling, proportional-integral-derivative controller

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Authors: Farhad Asadi, Mohammad Javad Mollakazemi, Aref Ghafouri

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Recent research in neural networks science and neuroscience for modeling complex time series data and statistical learning has focused mostly on learning from high input space and signals. Local linear models are a strong choice for modeling local nonlinearity in data series. Locally weighted projection regression is a flexible and powerful algorithm for nonlinear approximation in high dimensional signal spaces. In this paper, different learning scenario of one and two dimensional data series with different distributions are investigated for simulation and further noise is inputted to data distribution for making different disordered distribution in time series data and for evaluation of algorithm in locality prediction of nonlinearity. Then, the performance of this algorithm is simulated and also when the distribution of data is high or when the number of data is less the sensitivity of this approach to data distribution and influence of important parameter of local validity in this algorithm with different data distribution is explained.

Keywords: local nonlinear estimation, LWPR algorithm, online training method, locally weighted projection regression method

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Authors: Bo Yan, Amy Y. M. Chow

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Bereavement is recognized as a universal challenging experience. It is important to gather research evidence on protective factors in bereavement. Hope is considered as one of the protective factors in previous coping studies. The present study aims to add knowledge by investigating hope at the first month after death to predict psychological symptoms altogether including complicated grief (CG), anxiety, and depressive symptoms at the seventh month. The data were collected via one-on-one interview survey in a longitudinal project with Hong Kong hospice users (sample size 105). Most participants were at their middle age (49-year-old on average), female (72%), with no religious affiliation (58%). Bayesian Structural Equation Modeling (BSEM) analysis was conducted on the longitudinal dataset. The BSEM findings show that hope at the first month of bereavement negatively predicts both CG and anxiety symptoms at the seventh month but not for depressive symptoms. Age and gender are controlled in the model. The overall model fit is good. The current study findings suggest assessing hope at the first month of bereavement. Hope at the first month after the loss is identified as an excellent predictor for complicated grief and anxiety symptoms at the seventh month. The result from this sample is clear, so it encourages cross-cultural research on replicated modeling and development of further clinical application. Particularly, practical consideration for early intervention to increase the level of hope has the potential to reduce the psychological symptoms and thus to improve the bereaved persons’ wellbeing in the long run.

Keywords: anxiety, complicated grief, depressive symptoms, hope, structural equational modeling

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Authors: Hamed Nazeri, Pierre Mertiny, Yongsheng Ma, Kajsa Duke

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The background of the present study is the use of environment-friendly biopolymer and biocomposite materials. Among the recently introduced biopolymers, poly (propylene carbonate) (PPC) has been gaining attention. This study focuses on the size of representative volume elements (RVE) in order to simulate PPC composites reinforced by cellulose nanocrystals (CNCs) as a bio-nanocomposite. Before manufacturing nanocomposites, numerical modeling should be implemented to explore and predict mechanical properties, which may be accomplished by creating and studying a suitable RVE. In other studies, modeling of composites with rod shaped fillers has been reported assuming that fillers are unidirectionally aligned. But, modeling of non-aligned filler dispersions is considerably more difficult. This study investigates the minimum RVE size to enable subsequent FEA modeling. The matrix and nano-fillers were modeled using the finite element software ABAQUS, assuming randomly dispersed fillers with a filler mass fraction of 1.5%. To simulate filler dispersion, a Monte Carlo technique was employed. The numerical simulation was implemented to find composite elastic moduli. After commencing the simulation with a single filler particle, the number of particles was increased to assess the minimum number of filler particles that satisfies the requirements for an RVE, providing the composite elastic modulus in a reliable fashion.

Keywords: biocomposite, Monte Carlo method, nanocomposite, representative volume element

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Authors: Ahmed M. Ashteyat

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Artificial Neural Network (ANN) models have been widely used in material modeling, inter-correlations, as well as behavior and trend predictions when the nonlinear relationship between system parameters cannot be quantified explicitly and mathematically. In this paper, ANN was used to predict the residual modulus of elasticity (RME) of self compacted concrete (SCC) damaged by heat. The ANN model was built, trained, tested and validated using a total of 112 experimental data sets, gathered from available literature. The data used in model development included temperature, relative humidity conditions, mix proportions, filler types, and fiber type. The result of ANN training, testing, and validation indicated that the RME of SCC, exposed to different temperature and relative humidity levels, could be predicted accurately with ANN techniques. The reliability between the predicated outputs and the actual experimental data was 99%. This show that ANN has strong potential as a feasible tool for predicting residual elastic modulus of SCC damaged by heat within the range of input parameter. The ANN model could be used to estimate the RME of SCC, as a rapid inexpensive substitute for the much more complicated and time consuming direct measurement of the RME of SCC.

Keywords: residual modulus of elasticity, artificial neural networks, self compacted-concrete, material modeling

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Authors: Alexander de Tomás, Miquel Sierra, Stefan Pfenninger, Francesco Lombardi, Ines Campos, Cristina Madrid

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Environmental parameters are key in the definition of sustainable energy systems yet excluded from most energy system optimization models. Still, decision-making may be misleading without considering them. Environmental analyses of the energy transition are a key part of industrial ecology but often are performed without any input from the users of the information. This work assesses the systemic impacts of energy transition pathways in Portugal. Using the Calliope energy modeling framework, 250+ optimized energy system pathways are generated. A Delphi study helps to identify the relevant criteria for the stakeholders as regards the environmental assessment, which is performed with ENBIOS, a python package that integrates life cycle assessment (LCA) with a metabolic analysis based on complex relations. Furthermore, this study focuses on how the uncertainty propagates through the model’s consortium. With the aim of doing so, a soft link between the Calliope/ENBIOS cascade and Brightway’s data capabilities is built to perform Monte Carlo simulations. These findings highlight the relevance of including uncertainty analysis as a range of values rather than informing energy transition results with a single value.

Keywords: energy transition, energy modeling, uncertainty, sustainability

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Authors: G. Levacic, A. Zupan

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Application of new technological solutions and installation of new elements into the network requires special attention when investigating its interaction with the existing power system. Special attention needs to be devoted to the occurrence of harmonic resonance. Sources of increasing harmonic penetration could be wind power plants, Flexible Alternating Current Transmission System (FACTS) devices, underground and submarine cable installations etc. Calculation in frequency domain with various software, for example, the software for power systems transients EMTP-RV presents one of the most common ways to obtain the harmonic impedance of the system. Along calculations in frequency domain, such software allows performing of different type of calculations as well as steady-state domain. This paper describes a power system modeling with software EMTP-RV based on data from SCADA/EMS system. The power flow results on 220 kV and 400 kV voltage levels retrieved from EMTP-RV are verified by comparing with power flow results from power transmissions system planning software PSS/E. The determination of the harmonic impedance for the case of remote power plant connection with cable up to 2500 Hz is presented as an example of calculations in frequency domain.

Keywords: power system modeling, frequency domain, steady state, EMTP-RV, PSS/E

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Authors: Hongfang Ma, Mingchuan Zhou, Haitao Zhang, Weiyong Ying

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One dimensional pseudo-homogenous modeling has been performed for methanol steam reforming reactor. The results show that the models can well predict the industrial data. The reactor had minimum temperature along axial because of endothermic reaction. Hydrogen productions and temperature profiles along axial were investigated regarding operation conditions such as inlet mass flow rate and mass fraction of methanol, inlet temperature of external thermal oil. Low inlet mass flow rate of methanol, low inlet temperature, and high mass fraction of methanol decreased minimum temperature along axial. Low inlet mass flow rate of methanol, high mass fraction of methanol, and high inlet temperature of thermal oil made cold point forward. Low mass fraction, high mass flow rate, and high inlet temperature of thermal oil increased hydrogen production. One dimensional models can be a guide for industrial operation.

Keywords: reactor, modeling, methanol, steam reforming

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Authors: Sanja O. Podunavac-Kuzmanović, Strahinja Z. Kovačević, Lidija R. Jevrić, Stela Jokić

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The subject of this paper is to correlate antibacterial behavior of benzimidazole derivatives with their molecular characteristics using chemometric QSAR (Quantitative Structure–Activity Relationships) approach. QSAR analysis has been carried out on the inhibitory activity of benzimidazole derivatives against Staphylococcus aureus. The data were processed by linear least squares (LLS) and artificial neural network (ANN) procedures. The LLS mathematical models have been developed as a calibration models for prediction of the inhibitory activity. The quality of the models was validated by leave one out (LOO) technique and by using external data set. High agreement between experimental and predicted inhibitory acivities indicated the good quality of the derived models. These results are part of the CMST COST Action No. CM1306 "Understanding Movement and Mechanism in Molecular Machines".

Keywords: Antibacterial, benzimidazoles, chemometric, QSAR.

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Authors: Hamzeh Alipour, Masoumeh Bagheri, Abbasali Raz, Javad Dadgar Pakdel, Kourosh Azizi, Aboozar Soltani, Mohammad Djaefar Moemenbellah-Fard

Abstract:

Background: Maggot debridement therapy is an appropriate, effective, and controlled method using sterilized larvae of Luciliasericata (L.sericata) to treat wounds. Netrin-A is an enzyme in the Laminins family which secreted from salivary gland of L.sericata with a central role in neural regeneration and angiogenesis. This study aimed to production of new recombinant Netrin-A protein of Luciliasericata larvae by baculovirus expression vector system (BEVS) in SF9. Material and methods: In the first step, gene structure was subjected to the in silico studies, which were include determination of Antibacterial activity, Prion formation risk, homology modeling, Molecular docking analysis, and Optimization of recombinant protein. In the second step, the Netrin-A gene was cloned and amplified in pTG19 vector. After digestion with BamH1 and EcoR1 restriction enzymes, it was cloned in pFastBac HTA vector. It was then transformed into DH10Bac competent cells, and the recombinant Bacmid was subsequently transfected into insect Sf9 cells. The expressed recombinant Netrin-A was thus purified in the Ni-NTA agarose. This protein evaluation was done using SDS-PAGE and western blot, respectively. Finally, its concentration was calculated with the Bradford assay method. Results: The Bacmid vector structure with Netrin-A was successfully constructed and then expressed as Netrin-A protein in the Sf9 cell lane. The molecular weight of this protein was 52 kDa with 404 amino acids. In the in silico studies, fortunately, we predicted that recombinant LSNetrin-A have Antibacterial activity and without any prion formation risk.This molecule hasa high binding affinity to the Neogenin and a lower affinity to the DCC-specific receptors. Signal peptide located between amino acids 24 and 25. The concentration of Netrin-A recombinant protein was calculated to be 48.8 μg/ml. it was confirmed that the characterized gene in our previous study codes L. sericata Netrin-A enzyme. Conclusions: Successful generation of the recombinant Netrin-A, a secreted protein in L.sericata salivary glands, and because Luciliasericata larvae are used in larval therapy. Therefore, the findings of the present study could be useful to researchers in future studies on wound healing.

Keywords: blowfly, BEVS, gene, immature insect, recombinant protein, Sf9

Procedia PDF Downloads 85

Authors: J. G. Batista, T. S. Santiago, E. A. Ribeiro, G. A. P. Thé

Abstract:

This work deals with parameter identification of permanent magnet motors, a class of ac motor which is particularly important in industrial automation due to characteristics like applications high performance, are very attractive for applications with limited space and reducing the need to eliminate because they have reduced size and volume and can operate in a wide speed range, without independent ventilation. By using experimental data and genetic algorithm we have been able to extract values for both the motor inductance and the electromechanical coupling constant, which are then compared to measure and/or expected values.

Keywords: modeling, AC servomotor, permanent magnet synchronous motor-PMSM, genetic algorithm, vector control, robotic manipulator, control

Procedia PDF Downloads 514