Search results for: trigonometric functions

Authors: A. N. Paithane, D. S. Bormane, S. D. Shirbahadurkar

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It has been seen that emotion recognition is an important research topic in the field of Human and computer interface. A novel technique for Feature Extraction (FE) has been presented here, further a new method has been used for human emotion recognition which is based on HHT method. This method is feasible for analyzing the nonlinear and non-stationary signals. Each signal has been decomposed into the IMF using the EMD. These functions are used to extract the features using fission and fusion process. The decomposition technique which we adopt is a new technique for adaptively decomposing signals. In this perspective, we have reported here potential usefulness of EMD based techniques.We evaluated the algorithm on Augsburg University Database; the manually annotated database.

Keywords: intrinsic mode function (IMF), Hilbert-Huang transform (HHT), empirical mode decomposition (EMD), emotion detection, electrocardiogram (ECG)

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Authors: Nkongho Ayuketang Arreyndip, Ebobenow Joseph

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In this paper, to model a real life wind turbine, a probabilistic approach is proposed to model the dynamics of the blade elements of a small axial wind turbine under extreme stochastic wind speeds conditions. It was found that the power and the torque probability density functions even though decreases at these extreme wind speeds but are not infinite. Moreover, we also found that it is possible to stabilize the power coefficient (stabilizing the output power) above rated wind speeds by turning some control parameters. This method helps to explain the effect of turbulence on the quality and quantity of the harness power and aerodynamic torque.

Keywords: probability, probability density function, stochastic, turbulence

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Authors: Humaira Irfan Khan

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The paper discusses that Pakistan is a multilingual, multicultural, and multiethnic society. The findings from quantitative and qualitative data collected in two public universities look at the importance of English language and the role and status of national and regional languages in the country. The evidence implies that postgraduate students having diverse linguistic, cultural, ethnic, socio-economic, and educational backgrounds display negative attitudes towards the use of English language for academic and interactive functions in universities. It is also discovered that language anxiety of postgraduate students is an outcome of their language learning difficulties. It is suggested that considering the academic needs of students, universities should introduce a language proficiency course to enable them to use English with confidence.

Keywords: Multilingualism, Ethnicity, Cultural Diversity, Importance of English, National language, Regional languages, Language Anxiety

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Authors: Yanmin Zhao, Siu Ming Yiu

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To claim the ownership for an executable program is a non-trivial task. An emerging direction is to add a watermark to the program such that the watermarked program preserves the original program’s functionality and removing the watermark would heavily destroy the functionality of the watermarked program. In this paper, the first watermarking signature scheme with the watermark and the constraint function hidden in the symmetric key setting is constructed. The scheme uses well-known techniques of lattice trapdoors and a lattice evaluation. The watermarking signature scheme is unforgeable under the Short Integer Solution (SIS) assumption and satisfies other security requirements such as the unremovability security property.

Keywords: short integer solution (SIS) problem, symmetric-key setting, watermarking schemes, watermarked signatures

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Authors: Stefania Arguelles Reyes, Octavio José Salcedo Parra, Alberto Acosta López

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This paper presents a web application for the improvement of images through recognition. The web application is based on the analysis of picture-based recognition methods that allow an improvement on the physical appearance of people posting in social networks. The basis relies on the study of tools that can correct or improve some features of the face, with the help of a wide collection of user images taken as reference to build a facial profile. Automatic facial profiling can be achieved with a deeper study of the Object Detection Library. It was possible to improve the initial images with the help of MATLAB and its filtering functions. The user can have a direct interaction with the program and manually adjust his preferences.

Keywords: Matlab, make up, recognition methods, web application

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Authors: Shadi Janbabaei, Hossein Gharaee Garakani, Naser Mohammadzadeh

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Internet of things is a new concept that its emergence has caused ubiquity of sensors in human life, so that at any time, all data are collected, processed and transmitted by these sensors. In order to establish a secure connection, the first challenge is authentication between sensors. However, this challenge also requires some features so that the authentication is done properly. Anonymity, untraceability, and being lightweight are among the issues that need to be considered. In this paper, we have evaluated the authentication protocols and have analyzed the security vulnerabilities found in them. Then an improved light weight authentication protocol for sensor-to-sensor communications is presented which uses the hash function and logical operators. The analysis of protocol shows that security requirements have been met and the protocol is resistant against various attacks. In the end, by decreasing the number of computational cost functions, it is argued that the protocol is lighter than before.

Keywords: anonymity, authentication, Internet of Things, lightweight, un-traceability

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Authors: Ali Reza Tahavvor, Saeed Hosseini, Nazli Jowkar, Behnam Amiri

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Heat transfer of leaves is a crucial factor in optimal operation of metabolic functions in plants. In order to quantify this phenomenon in different leaves and investigate the influence of leaf shape on heat transfer, natural convection for pine, orange and olive leaves was simulated as representatives of different groups of leaf shapes. CFD techniques were used in this simulation with the purpose to calculate heat transfer of leaves in similar environmental conditions. The problem was simulated for steady state and three-dimensional conditions. From obtained results, it was concluded that heat fluxes of all three different leaves are almost identical, however, total rate of heat transfer have highest and lowest values for orange leaves and pine leaves, respectively.

Keywords: computational fluid dynamic, heat flux, heat transfer, natural convection

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Authors: Olga Karamalak

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The paper demonstrates a research about theoretical understanding of writing in the electronic environment as dynamic, interactive, dialogical, and distributed activity aimed at “other-orientation” and consensual domain creation. The purpose is to analyze the personal e-mail correspondence in the academic environment from this perspective. The focus is made on the dynamics of interaction between the correspondents such as contact setting, orientation and co-functions; and the text of an e-letter is regarded as indices of the write’s state or affordances in terms of ecological linguistics. The establishment of consensual domain of interaction brings about a new stage of cognition emergence which may lead to distributed learning. The research can play an important part in the series of works dedicated to writing in the electronic environment.

Keywords: consensual domain of interactions, distributed writing and learning, e-mail correspondence, interaction, orientation, co-function

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Authors: F. A. Al-Awadhi, D. Al-Hulail

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In this study, we applied the Bayesian hierarchical model to detect single and multiple change points for daily earthquake body wave magnitude. The change point analysis is used in both backward (off-line) and forward (on-line) statistical research. In this study, it is used with the backward approach. Different types of change parameters are considered (mean, variance or both). The posterior model and the conditional distributions for single and multiple change points are derived and implemented using BUGS software. The model is applicable for any set of data. The sensitivity of the model is tested using different prior and likelihood functions. Using Mb data, we concluded that during January 2002 and December 2003, three changes occurred in the mean magnitude of Mb in Kuwait and its vicinity.

Keywords: multiple change points, Markov Chain Monte Carlo, earthquake magnitude, hierarchical Bayesian mode

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Authors: A. Jameel, G. A. Harmain, Y. Anand, J. H. Masoodi, F. A. Najar

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The present study investigates the effect of inclusions on the shape and size of crack tip plastic zones in engineering materials subjected to static loads by employing the element free Galerkin method (EFGM). The modeling of the discontinuities produced by cracks and inclusions becomes independent of the grid chosen for analysis. The standard displacement approximation is modified by adding additional enrichment functions, which introduce the effects of different discontinuities into the formulation. The level set method has been used to represent different discontinuities present in the domain. The effect of inclusions on the extent of crack tip plastic zones is investigated by solving some numerical problems by the EFGM.

Keywords: EFGM, stress intensity factors, crack tip plastic zones, inclusions

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Authors: A. Tavangari, N. Salehzadeh

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In the crack growth analysis, the Stress Intensity Factor (SIF) is a fundamental prerequisite. In the present study, the mode I stress intensity factor (SIF) of three-dimensional penny-Shaped crack is obtained in an isotropic elastic cylindrical medium with arbitrary dimensions under arbitrary loading at the top of the cylinder, by the semi-analytical method based on the Rayleigh-Ritz method. This method that is based on minimizing the potential energy amount of the whole of the system, gives a very close results to the previous studies. Defining the displacements (elastic fields) by hypothetical functions in a defined coordinate system is the base of this research. So for creating the singularity conditions at the tip of the crack the appropriate terms should be found.

Keywords: penny-shaped crack, stress intensity factor, fracture mechanics, Ritz method

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Authors: Mohammed Arif, Abdessalam Kifouche

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Speech is a very convenient way of communication between people and machines. It conveys information about the identity of the talker. Since speaker recognition technology is increasingly securing our everyday lives, the objective of this paper is to develop two automatic text-independent speaker verification systems (TI SV) using low-level spectral features and machine learning methods. (i) The first system is based on a support vector machine (SVM), which was widely used in voice signal processing with the aim of speaker recognition involving verifying the identity of the speaker based on its voice characteristics, and (ii) the second is based on Gaussian Mixture Model (GMM) and Universal Background Model (UBM) to combine different functions from different resources to implement the SVM based.

Keywords: speaker verification, text-independent, support vector machine, Gaussian mixture model, cepstral analysis

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Authors: Mihika Shivkumar, Krishna Kumar, C. Perisamy

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3D printing is a method of manufacturing wherein materials, such as plastic or metal, are deposited in layers one on top of the other to produce a three dimensional object. 3D printing is most commonly associated with creating engineering prototypes. However, its applications in the field of human health care have been frequently disregarded. Medical applications for 3D printing are expanding rapidly and are envisaged to revolutionize health care. Medical applications for 3D printing, both present and its potential, can be categorized broadly, including: creation of customized prosthetics tissue and organ fabrication; creation of implants, and anatomical models and pharmaceutical research regarding drug dosage forms. This piece breaks down bioprinting in the healthcare sector. It focuses on the better subtle elements of every particular point, including how 3D printing functions in the present, its impediments, and future applications in the health care sector.

Keywords: bio-printing, prototype, drug delivery, organ regeneration

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Authors: Klaudia Chmielewska, Krystyna Dzierzbicka, Iwona Inkielewicz-Stepniak

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Carnosine, an endogenous peptide consisting of β-alanine and L-histidine has a variety of functions to mention: antioxidant, antiglycation, and reducing the toxicity of metal ions. It has therefore been proposed to act as a therapeutic agent for many pathological states, although its therapeutic index is limited by quick enzymatic cleavage. To overcome this limitation, there’s an urge to create new derivatives which might become less potent to hydrolysis, while preserving the therapeutic effect. The poster summarizes the efficiency of two peptide synthesis methods, which were: (1) the mixed anhydride with isobutyl chloroformate and N-methylmorpholine (NMM) and (2) carbodiimide - mediated coupling method via appropriate reagent condensing, here – CDI. The methods were used to obtain dipeptides which were the derivatives of carnosine. Obtained dipeptides were made in the form of methyl esters and their structures will be confirmed 1H NMR, 13C NMR, MS and elemental analysis techniques. Later on, they will be analyzed for their antioxidant properties, in comparison to carnosine.

Keywords: carnosine, method, peptide, synthesis

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Authors: Onder Yakut, Serdar Solak, Emine Dogru Bolat

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Measuring the Electrocardiogram (ECG) signal is an essential process for the diagnosis of the heart diseases. The ECG signal has the information of the degree of how much the heart performs its functions. In medical diagnosis and treatment systems, Decision Support Systems processing the ECG signal are being developed for the use of clinicians while medical examination. In this study, a modular wireless ECG (WECG) measuring and recording system using a single board computer and e-Health sensor platform is developed. In this designed modular system, after the ECG signal is taken from the body surface by the electrodes first, it is filtered and converted to digital form. Then, it is recorded to the health database using Wi-Fi communication technology. The real time access of the ECG data is provided through the internet utilizing the developed web interface.

Keywords: ECG, e-health sensor shield, Raspberry Pi, wiFi technology

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Authors: R. O. Ocaya, J. J. Terblans

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The laws of Newtonian mechanics allow ab-initio molecular dynamics to model and simulate particle trajectories in material science by defining a differentiable potential function. This paper discusses some considerations for the coding of ab-initio programs for simulation on a standalone computer and illustrates the approach by C language codes in the context of embedded metallic atoms in the face-centred cubic structure. The algorithms use velocity-time integration to determine particle parameter evolution for up to several thousands of particles in a thermodynamical ensemble. Such functions are reusable and can be placed in a redistributable header library file. While there are both commercial and free packages available, their heuristic nature prevents dissection. In addition, developing own codes has the obvious advantage of teaching techniques applicable to new problems.

Keywords: C language, molecular dynamics, simulation, embedded atom method

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Authors: Ilya Kavalchuk, Mehdi Seyedmahmoudian, Ben Horan, Aman Than Oo, Alex Stojcevski

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The power electronic components within Electric Vehicles (EV) need to operate in several important modes. Some modes directly influence safety, while others influence vehicle performance. Given the variety of functions and operational modes required of the power electronics, it needs to meet efficiency requirements to minimize power losses. Another challenge in the control and construction of such systems is the ability to support bidirectional power flow. This paper considers the construction, operation, and feasibility of available converters for electric vehicles with feasible configurations of electrical buses and loads. This paper describes logic and control signals for the converters for different operations conditions based on the efficiency and energy usage bases.

Keywords: electric vehicles, electrical machines control, power electronics, powerflow regulations

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Authors: Moreblessings Shoko

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Polymersomes are materials which are considered as artificial counterparts of natural vesicles. The nanotechnology of such smart nanovesicles is very useful to enhance the efficiency of many therapeutic and diagnostic drugs. Those compounds show a higher stability, flexibility, and mechanical strength to the membrane compared to natural liposomes. Also, they can be designed in detail, the permeability of the membrane can be controlled by different stimuli, and the surface can be functionalized with different biological molecules to facilitate monitoring and target. For this purpose, this study demonstrates the formation of multifunctional and pH sensitive polymersomes and their functionalization with different reactive groups or biomolecules inside and outside of polymersomes´ membrane providing by crossing the membrane and docking/undocking processes for biomedical applications. Overall, they are highly versatile and thus present new opportunities for the design of targeted and selective recognition systems, for example, in mimicking cell functions and in synthetic biology.

Keywords: women, geomatics, challenges, capacity building

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Authors: F. Louati, H. Trabelsi, M. Jamei

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Desiccation cracks following drainage-humidification cycles. With water loss, mainly due to evaporation, suction in the soil increases, producing volumetric shrinkage and tensile stress. When the tensile stress reaches tensile strength, the soil cracks. Desiccation cracks networks can directly control soil hydraulic properties. The aim of this study was for quantifying the hydraulic properties for examples the water retention curve, the saturated hydraulic conductivity, the unsaturated hydraulic conductivity function, the shrinkage dynamics in Tibar soil- clay soil in the Northern of Tunisia. Then a numerical simulation of unsaturated hydraulic properties for a crack network has been attempted. The finite elements code ‘CODE_BRIGHT’ can be used to follow the hydraulic distribution in cracked porous media.

Keywords: desiccation, cracks, permeability, unsaturated hydraulic flow, simulation

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Authors: Muhammad Sohail Khan, Rehan Ali Shah

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The present paper applies the optimal homotopy perturbation method (OHPM) and the optimal homotopy asymptotic method (OHAM) introduced recently to obtain analytic approximations of the non-linear equations modeling the flow of polymer in case of wire coating of a corotational Maxwell fluid. Expression for the velocity field is obtained in non-dimensional form. Comparison of the results obtained by the two methods at different values of non-dimensional parameter l₁₀, reveal that the OHPM is more effective and easy to use. The OHPM solution can be improved even working in the same order of approximation depends on the choices of the auxiliary functions.

Keywords: corotational Maxwell model, optimal homotopy asymptotic method, optimal homotopy perturbation method, wire coating die

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Authors: Yahia Massinissa, Melakhessou Med Akram, Mezahdia Mehdi, Marref Salah Eddine

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Cytokines are natural proteins which act as true intercellular communication signals in immune and inflammatory responses. Reverse signaling pathways that activate cytokines help to regulate different functions at the target cell, causing its activation, its proliferation, the differentiation, its survival or death. It was shown that malfunctioning of the cytokine regulation, particularly over-expression, contributes to the onset and development of certain serious diseases such as chronic rheumatoid arthritis, Crohn's disease, psoriasis, lupus. The action mode of Kinoid® technology is based on the principle vaccine: The patient's immune system is activated so that it neutralizes itself and the factor responsible for the disease. When applied specifically to autoimmune diseases, therapeutic vaccination allows the body to neutralize cytokines (proteins) overproduced through a highly targeted stimulation of the immune system.

Keywords: cytokines, Kinoid tech, auto-immune diseases, vaccination

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Authors: Maryam Ghasemi

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One of the most significant components that provide comfort and protection is having a shelter called a house. Even if components and regions are changed or restored to meet new functions, the house's identity must be preserved. In the contemporary era, houses are increasingly being built regardless of cultural identity. This misunderstanding caused a sense of unease. This study analyses archaic and modern architecture to find semiotic areas and qualities in the latter, using the former as a reference. This study's technique used an exploratory assessment of architectural components from both periods. The Abbasid residence and the Ekbatan architectural complex were used as case studies. The identity of Iranian architecture does not correlate with current buildings. The other part is privacy, which is a missing link between traditional and modern Iranian architecture because it is directly related to the identities of homes based on the cultures of their residents.

Keywords: housing, traditional, contemporary, privacy, semiotic

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Authors: Siphethile Phiri

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Although a company is a legal entity with separate legal personality, the courts are empowered to review and set aside the personality of a company on the ground of ‘an unconscionable abuse’. The process is called piercing of the corporate veil. Of interesting note however, it is controversial as to what the concept of ‘unconscionable abuse’ entails. The purpose of this study is to explore this concept in an attempt to understand its proper meaning and how it bears on the powers of the company director to take decision on behalf of the company as a juristic entity. Given the confounding provision, an attempt is made to identify the circumstances in which the courts may pierce the corporate veil and also to investigate the extent to which the courts can do so. The results of this study show that the term unconscionable abuse is a legislative innovation to justify the court’s interference with the separate legal personality functions of a company.

Keywords: company law, unconscionable abuse, director, companies act

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Authors: Adrian Millea

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In hierarchical reinforcement learning, one of the main issues encountered is the discovery of subgoal states or options (which are policies reaching subgoal states) by partitioning the environment in a meaningful way. This partitioning usually requires an expensive global clustering operation or eigendecomposition of the Laplacian of the states graph. We propose a local solution to this issue, much more efficient than algorithms using global information, which successfully discovers subgoal states by computing a simple function, which we call heterogeneity for each state as a function of its neighbors. Moreover, we construct a value function using the difference in heterogeneity from one step to the next, as reward, such that we are able to explore the state space much more efficiently than say epsilon-greedy. The same principle can then be applied to higher level of the hierarchy, where now states are subgoals discovered at the level below.

Keywords: exploration, hierarchical reinforcement learning, locality, options, value functions

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Authors: M. Ghasemi, F. Eskandari, B. Hamzehei, A. R. Arshi

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Bioelectric activity of nervous cells might be changed causing by various factors. This alteration can lead to unforeseen circumstances in other organs of the body. Therefore, the purpose of this study was to model a single neuron and its behavior under an initial stimulation. This study was developed based on cable theory by means of the Bond Graph method. The numerical values of the parameters were derived from empirical studies of cellular electrophysiology experiments. Initial excitation was applied through square current functions, and the resulted action potential was estimated along the neuron. The results revealed that the model was developed in this research adapted with the results of experimental studies and demonstrated the electrical behavior of nervous cells properly.

Keywords: bond graph, stimulation, nervous cells, modeling

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Authors: A. L. Agarwal, D. A. Mahajan

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Construction industry tumbled along with other industry/sectors during recent economic crash. Construction business could not regain thereafter and still pass through slowdown phase, resulted many real estate as well as infrastructure projects not completed on schedule and within budget. There are many theories, tools, techniques with software packages available in the market to analyze construction schedule. This study focuses on the construction project schedule and uncertainties associated with construction activities. The infrastructure construction project has been considered for the analysis of uncertainty on project activities affecting project duration and analysis is done using @RISK software. Different simulation results arising from three probability distribution functions are compiled to benefit construction project managers to plan more realistic schedule of various construction activities as well as project completion to document in the contract and avoid compensations or claims arising out of missing the planned schedule.

Keywords: construction project, distributions, project schedule, uncertainty

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Authors: Seon-Hack Hong, Tae-Il Choi

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Interoperability is defined as systems, components, and devices developed by different entities smoothly exchanging information and functioning organically without mutual consultation, being able to communicate with each other and computer systems of the same type or different types, and exchanging information or the ability of two or more systems to exchange information and use the information exchanged without extra effort. Insufficiencies such as duplication of functions when developing systems and applications due to lack of interoperability in the electric power system and low efficiency due to a lack of mutual information transmission system between the inside of the application program and the design is improved, and the seamless linkage of newly developed systems is improved. Since it is necessary to secure interoperability for this purpose, we designed the smart grid-based interoperability standard model in this paper.

Keywords: interoperability, power system, common information model, SCADA, IEEE2030, Zephyr

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Authors: Wenhsuan Lee, Yachi Chang, Yingyih Shih

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In clinical practices, it is common that while facing the unknown progress of their disease, palliative care patients may easily feel anxious and depressed. These types of reactions are a cause of psychosomatic diseases and may also influence treatment results. However, the purpose of palliative care is to provide relief from all kinds of pains. Therefore, how to make patients more comfortable is an issue worth studying. This study adopted the “bio-psycho-social model” proposed by Engel and applied spontaneous breathing training, in the hope of seeing patients’ psychological state changes caused by their physiological state changes, improvements in their anxious conditions, corresponding adjustments of their cognitive functions, and further enhancement of their social functions and the social support system. This study will be a one-year study. Palliative care outpatients will be recruited and assigned to the experimental group or the control group for six outpatient visits (once a month), with 80 patients in each group. The patients of both groups agreed that this study can collect their physiological quantitative data using an HRV device before the first outpatient visit. They also agreed to answer the “Beck Anxiety Inventory (BAI)”, the “Taiwanese version of the WHOQOL-BREF questionnaire” before the first outpatient visit, to fill a self-report questionnaire after each outpatient visit, and to answer the “Beck Anxiety Inventory (BAI)”, the “Taiwanese version of the WHOQOL-BREF questionnaire” after the last outpatient visit. The patients of the experimental group agreed to receive the breathing training under HRV monitoring during the first outpatient visit of this study. Before each of the following three outpatient visits, they were required to fill a self-report questionnaire regarding their breathing practices after going home. After the outpatient visits, they were taught how to practice breathing through an HRV device and asked to practice it after going home. Later, based on the results from the HRV data analyses and the pre-tests and post-tests of the “Beck Anxiety Inventory (BAI)”, the “Taiwanese version of the WHOQOL-BREF questionnaire”, the influence of the breathing training in the bio, psycho, and social aspects were evaluated. The data collected through the self-report questionnaires of the patients of both groups were used to explore the possible interfering factors among the bio, psycho, and social changes. It is expected that this study will support the “bio-psycho-social model” proposed by Engel, meaning that bio, psycho, and social supports are closely related, and that breathing training helps to transform palliative care patients’ psychological feelings of anxiety and depression, to facilitate their positive interactions with others, and to improve the quality medical care for them.

Keywords: palliative care, breathing training, bio-psycho-social model, heart rate variability

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Authors: Fatemeh Zeinali Sehrig

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This study aimed to evaluate the expression of miR-299-3p, DNMT1, DNMT3A, and DNMT3B in breast cancer samples and investigate their diagnostic significance. Using the GSE40525 and GSE45666, the miR-299-3p expression level was studied in breast cancer tissues. Also, the expression levels of DNMT1, DNMT3A, and DNMT3B were investigated by analyzing GSE61725, GSE86374, and GSE37751 datasets. The target genes were studied in terms of biological processes of molecular functions and cellular components. Consistent with the in silico results, miR-299-3p expression was substantially decreased in breast cancer tissues, and the expression levels of DNMT1, DNMT3A, and DNMT3B were considerably upregulated in breast cancer samples. It was found that the expression levels of miR-299-3p and DNMT1, DNMT3A, and DNMT3B could be valuable diagnostic tools for detecting breast cancer. Also, miR-299-3p downregulation may play a role in DNMT1, DNMT3A, and DNMT3B upregulation in breast cancer.

Keywords: breast cancer, miR-299-3p, DNMTs, GEO database

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Authors: Maria Fontenele, Claude-Gilles Dussap, Vincent Dumouilla, Baptiste Boit

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Roquette Frères is a producer of plant-based ingredients that employs many processes to extract relevant molecules and often transforms them through chemical and physical processes to create desired ingredients with specific functionalities. In this context, Roquette encounters numerous multi-component complex systems in their processes, including fibers, proteins, and carbohydrates, in an aqueous environment. To develop, control, and optimize both new and old processes, Roquette aims to develop new in silico tools. Currently, Roquette uses process modelling tools which include specific thermodynamic models and is willing to develop computational methodologies such as molecular dynamics simulations to gain insights into the complex interactions in such complex media, and especially hydrogen bonding interactions. The issue at hand concerns aqueous mixtures of polyols with high dry matter content. The polyols mannitol and sorbitol molecules are diastereoisomers that have nearly identical chemical structures but very different physicochemical properties: for example, the solubility of sorbitol in water is 2.5 kg/kg of water, while mannitol has a solubility of 0.25 kg/kg of water at 25°C. Therefore, predicting liquid-solid equilibrium properties in this case requires sophisticated solution models that cannot be based solely on chemical group contributions, knowing that for mannitol and sorbitol, the chemical constitutive groups are the same. Recognizing the significance of solvation phenomena in polyols, the GePEB (Chemical Engineering, Applied Thermodynamics, and Biosystems) team at Institut Pascal has developed the COSMO-UCA model, which has the structural advantage of using quantum mechanics tools to predict formation and phase equilibrium properties. In this work, we use molecular dynamics simulations to elucidate the behavior of polyols in aqueous solution. Specifically, we employ simulations to compute essential metrics such as radial distribution functions and hydrogen bond autocorrelation functions. Our findings illuminate a fundamental contrast: sorbitol and mannitol exhibit disparate hydrogen bond lifetimes within aqueous environments. This observation serves as a cornerstone in elucidating the divergent physicochemical properties inherent to each compound, shedding light on the nuanced interplay between their molecular structures and water interactions. We also present a methodology to predict the physicochemical properties of complex solutions, taking as sole input the three-dimensional structure of the molecules in the medium. Finally, by developing knowledge models, we represent some physicochemical properties of aqueous solutions of sorbitol and mannitol.

Keywords: COSMO models, hydrogen bond, molecular dynamics, thermodynamics

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