Search results for: molecular logic gates

Authors: Indrajit Ghosh, Jaydip Roy

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Literacy rate is an important indicator for measurement of human development. But this is not a good one to capture the qualitative dimension of educational attainment of an individual or a society. The overall educational level of an area is an important issue beyond the literacy rate. The overall educational level can be thought of as an outcome of the educational levels of individuals. But there is no well-defined algorithm and mathematical model available to measure the overall educational level of an area. A heuristic approach based on accumulated experience of experts is effective one. It is evident that fuzzy logic offers a natural and convenient framework in modeling various concepts in social science domain. This work suggests the implementation of fuzzy logic to develop a mathematical model for measurement of educational attainment of an area in terms of Education Index. The contribution of the study is two folds: conceptualization of “Education Profile” and proposing a new mathematical model to measure educational attainment in terms of “Education Index”.

Keywords: education index, education profile, fuzzy logic, literacy

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Authors: S. Bouharati, F. Allag, M. Belmahdi, M. Bounechada

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In terms of ecology forecast effects of desertification, the purpose of this study is to develop a predictive model of growth and adaptation of species in arid environment and bioclimatic conditions. The impact of climate change and the desertification phenomena is the result of combined effects in magnitude and frequency of these phenomena. Like the data involved in the phytopathogenic process and bacteria growth in arid soil occur in an uncertain environment because of their complexity, it becomes necessary to have a suitable methodology for the analysis of these variables. The basic principles of fuzzy logic those are perfectly suited to this process. As input variables, we consider the physical parameters, soil type, bacteria nature, and plant species concerned. The result output variable is the adaptability of the species expressed by the growth rate or extinction. As a conclusion, we prevent the possible strategies for adaptation, with or without shifting areas of plantation and nature adequate vegetation.

Keywords: climate changes, dry soil, phytopathogenicity, predictive model, fuzzy logic

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Authors: A. Azari, S. S. K. Seyyedi

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One of the unaddressed and open challenges in the nano-networking is the characteristics of noise. The previous analysis, however, has concentrated on end-to-end communication model with no separate modelings for propagation channel and noise. By considering a separate signal propagation and noise model, the design and implementation of an optimum receiver will be much easier. In this paper, we justify consideration of a separate additive Gaussian noise model of a nano-communication system based on the molecular communication channel for which are applicable for MSK and MOSK modulation schemes. The presented noise analysis is based on the Brownian motion process, and advection molecular statistics, where the received random signal has a probability density function whose mean is equal to the mean number of the received molecules. Finally, the justification of received signal magnitude being uncorrelated with additive non-stationary white noise is provided.

Keywords: molecular, noise, diffusion, channel

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Authors: Maryam Ramezankhani

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The present research tries to study the possibility of formalizing the sense relation of hyponymy. It applied mathematical tools and also uses mathematical logic concepts especially those from propositional logic. In order to do so, firstly, it goes over the definitions of hyponymy presented in linguistic dictionaries and semantic textbooks. Then, it introduces a formal translation of the sense relation of hyponymy. Lastly, it examines the efficiency of the suggested formula by some examples of natural language.

Keywords: sense relations, hyponymy, formalizing, words’ sense relation, formalizing sense relations

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Authors: Yang Luo, Beibei Wang

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In this paper, we present a design methodology of lightweight register transfer level (RTL) hardware threat implemented based on a MAX II FPGA platform. The dynamic power consumed by the toggling of the various bit of registers as well as the dynamic power consumed per unit of logic circuits were analyzed. The hardware threat was designed taking advantage of the differences in dynamic power consumed per unit of logic circuits to hide the transfer information. The experiment result shows that the register hardware threat was successfully implemented by using different dynamic power consumed per unit of logic circuits to hide the key information of DES encryption module. It needs more than 100000 sample curves to reduce the background noise by comparing the sample space when it completely meets the time alignment requirement. In additional, an external trigger signal is playing a very important role to detect the hardware threat in this experiment.

Keywords: side-channel analysis, hardware Trojan, register transfer level, dynamic power

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Authors: Paweł Stączek, Tomasz Plech, Aleksandra Strzelczyk, Katarzyna Dzitko, Monika Wujec, Edyta Kuśmierz, Piotr Paneth, Agata Paneth

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In this contribution, we will describe the inhibitory potency of nine thiosemicarbazide derivatives against bacterial type IIA topoisomerases, their antibacterial profile, and molecular modeling evaluation. We have found that one of the tested compounds, 4-benzoyl-1-(2-methyl-furan-3-ylcarbonyl) thiosemicarbazide, remarkably inhibits the activity of S. aureus DNA gyrase with the IC50 below 5 μM. Besides, this compound displays antibacterial activity on Staphylococcus spp. and E. faecalis at non-cytotoxic concentrations in mammalian cells, with minimal inhibitory concentrations (MICs) values at 25 μg/mL. Based on the enzymatic and molecular modeling studies we propose two factors, i.e. geometry of molecule and hydrophobic/hydrophilic balance as important molecular properties for developing thiosemicarbazide derivatives as potent Staphylococcus aureus DNA gyrase inhibitors.

Keywords: bioactivity, drug design, topoisomerase, molecular modeling

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Authors: Abhimanyu Kumar, Chirag Gupta

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This work presents a comprehensive study on the employment of Model Predictive Control (MPC) for a three-phase voltage-source inverter to regulate the output voltage efficiently. The inverter is modeled via the Clarke Transformation, considering a scenario where the load is unknown. An LC filter model is developed, demonstrating its efficacy in Total Harmonic Distortion (THD) reduction. The system, when implemented with fault-tolerant multilevel inverter topologies, ensures reliable operation even under fault conditions, a requirement that is paramount with the increasing dependence on renewable energy sources. The research also integrates a Fuzzy Logic based fault tolerance system which identifies and manages faults, ensuring consistent inverter performance. The efficacy of the proposed methodology is substantiated through rigorous simulations and comparative results, shedding light on the voltage prediction efficiency and the robustness of the model even under fault conditions.

Keywords: total harmonic distortion, fuzzy logic, renewable energy sources, MLI

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Authors: Jyoti Bharti, Navneet Manjhi, M. K.Gupta, Bimi Jain

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A reliable gait features are required to extract the gait sequences from an images. In this paper suggested a simple method for gait identification which is based on moments. Moment values are extracted on different number of frames of gray scale and silhouette images of CASIA database. These moment values are considered as feature values. Fuzzy logic and nearest neighbour classifier are used for classification. Both achieved higher recognition.

Keywords: gait, fuzzy logic, nearest neighbour, recognition rate, moments

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Authors: DoHyeung Kim, DaeHee Seo, ByungDoo Kim, ByungGil Lee

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As many recent researches being implemented in aviation and maritime aspects, strong doubts have been raised concerning the reliability of the estimation of collision risk. It is shown that using position and velocity of objects can lead to imprecise results. In this paper, therefore, a new approach to the estimation of collision risks using pose and shape of objects is proposed. Simulation results are presented validating the accuracy of the new criterion to adapt to collision risk algorithm based on fuzzy logic.

Keywords: collision risk, pose, shape, fuzzy logic

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Authors: Maricarmen Herrera, Pierre Chymkowitch, Joe Robertson, Jens Eriksson, Jorrit Enserink

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tRNA genes are transcribed by RNA polymerase III. During recent years, it has become clear that tDNA transcription fluctuates during the cell cycle. However, the mechanism by which the cell cycle controls the amplitude of tDNA transcription remains unknown. We found that the cyclin Clb5 recruits the cyclin dependent kinase Cdk1 to tRNA genes to sharply increase tRNA synthesis during a brief interval in the cell cycle. We show that Cdk1 promotes the interaction of TFIIIB with TFIIIC, that it stimulates the recruitment of TFIIIC to tRNA genes, that it prevents the formation of an overly stable TFIIIB-tDNA complex and that it augments the dynamics of RNA polymerase III. Furthermore, we identify Bdp1 as a novel Cdk1 substrate, and phosphorylation of Bdp1 is required for the cell cycle-dependent increase in tDNA transcription. In addition, we show that phosphorylation of the Cdk1 substrate Nup60 mediates formation of a Nup60-Nup2 complex at tRNA genes, which is also required for cell cycle-dependent tDNA transcription. Together, our findings indicate that Cdk1 activity gates tRNA synthesis by regulating the dynamics of the TFIIIB-TFIIIC-RNAPIII complex, and that it may promote the formation of a nuclear pore microenvironment conducive to efficient tDNA transcription.

Keywords: Cdk1, cell cycle, RNAPIII machinery, tRNA

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Authors: Hai Hoang, Thanh Xuan Nguyen Thi, Guillaume Galliero

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Coarse-Grained (CG) molecular simulations have shown to be an efficient way to estimate thermophysical (static and dynamic) properties of fluids. Several strategies have been developed and reported in the literature for defining CG molecular models. Among them, those based on a top-down strategy (i.e. CG molecular models related to macroscopic observables), despite being heuristic, have increasingly gained attention. This is probably due to its simplicity in implementation and its ability to provide reasonable results for not only simple but also complex systems. Regarding simple Force-Fields associated with these CG molecular models, it has been found that the four parameters Mie chain model is one of the best compromises to describe thermophysical static properties (e.g. phase diagram, saturation pressure). However, parameterization procedures of these Mie-chain GC molecular models given in literature are generally insufficient to simultaneously provide static and dynamic (e.g. viscosity) properties. To deal with such situations, we have extended the corresponding states by using a quantity associated with the liquid viscosity. Results obtained from molecular simulations have shown that our approach is able to yield good estimates for both static and dynamic thermophysical properties for various real non-associating fluids. In addition, we will show that on simple (e.g. phase diagram, saturation pressure) and complex (e.g. thermodynamic response functions, thermodynamic energy potentials) static properties, results of our scheme generally provides improved results compared to existing approaches.

Keywords: coarse-grained model, mie potential, molecular simulations, thermophysical properties, phase equilibria

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Authors: J. Al-Dmour, A. Sagahyroon, A. Al-Ali, S. Abusnana

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Radio Frequency Based Identification Systems have emerged as one of the possible valuable solutions that can be utilized in healthcare systems. Nowadays, RFID tags are available with built-in human vital signs sensors such as Body Temperature, Blood Pressure, Heart Rate, Blood Sugar level and Oxygen Saturation in Blood. This work proposes the design, implementation, and testing of an integrated mobile RFID-based health care system. The system consists of a wireless mobile vital signs data acquisition unit (RFID-DAQ) integrated with a fuzzy-logic–based software algorithm to monitor and assess patients conditions. The system is implemented and tested in ‘Rashid Center for Diabetes and Research’, Ajman, UAE. System testing results are compared with the Modified Early Warning System (MEWS) that is currently used in practice. We demonstrate that the proposed and implemented system exhibits an accuracy level that is comparable and sometimes better than the widely adopted MEWS system.

Keywords: healthcare, fuzzy logic, MEWS, RFID

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Authors: Manel Boulakoud, Abdelkader Chouaih, Fodil Hamzaoui

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In the present work we are interested in the determination of the Molecular electrostatic potential (MEP) in Z-3N(2-Ethoxyphenyl), 2-N’(2-Ethoxyphenyl) imino thiazolidin-4-one molecule by ab initio and Density Functional Theory (DFT) in the ground state. The MEP is related to the electronic density and is a very useful descriptor in understanding sites for electrophilic attack and nucleophilic reactions as well as hydrogen bonding interactions. First, geometry optimization was carried out using Hartree–Fock (HF) and DFT methods with 6-311G(d,p) basis set. In order to get more information on the molecule, its stability has been analyzed by natural bond orbital (NBO) analysis. Mulliken population analyses have been calculated. Finally, the molecular electrostatic potential (MEP) and HOMO-LUMO energy levels have been performed. The calculated HOMO and LUMO energies show also the charge transfer within the molecule. The energy gap obtained is about 4 eV which explain the stability of the studied compound. The obtained molecular electrostatic potential from the two methods confirms the nature of the electron charge transfer at the molecular shell and locate the electropositive part and the electronegative part in molecular scale of the title compound.

Keywords: DFT, ab initio, HOMO-LUMO, organic compounds

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Authors: Varong Pongsai

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The objective of this paper is introducing a new method of accounting posting which is called Matrix Method Posting. This method is based on the Matrix operation of pure Mathematics. Although, accounting field is classified as one of the social-science knowledge, many of accounting operations are placed by Mathematics sign and operation. Through the operation applying, it seems to be that the operations of Mathematics should be applied to accounting possibly. So, this paper tries to over-lap Mathematics logic to accounting logic smoothly. According to the context of discovery, deductive approach is employed to prove a simultaneously logical concept of both Mathematics and Accounting. The result proves that the Matrix can be placed to operate accounting perfectly, because Matrix and accounting logic also have a similarity concept which is balancing 2 sides during operations. Moreover, the Matrix posting also has a lot of benefit. It can help financial analyst calculating financial ratios comfortably. Furthermore, the matrix determinant which is a signature operation itself also helps auditors checking out the correction of clients’ recording. If the determinant is not equaled to 0, it will point out that the recording process of clients getting into the problem. Finally, the Matrix should be easily determining a concept of merger and consolidation far beyond the present day concept.

Keywords: matrix method posting, deductive approach, determinant, accounting application

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Authors: Mohamed A. Moustafa Hassan, Omnia S .S. Hussian, Hany M. Elsaved

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This paper introduces the application of Fuzzy Logic Controller (FLC) to extract the Maximum Power Point Tracking (MPPT) from the PV panel. In addition, the proportional integral (PI) controller is used to be the strategy for battery charge control according to acceptable performance criteria. The parameters of the PI controller have been tuned via Modified Adaptive Accelerated Coefficient Particle Swarm Optimization (MAACPSO) technique. The simulation results, using MATLAB/Simulink tools, show that the FLC technique has advantages for use in the MPPT problem, as it provides a fast response under changes in environmental conditions such as radiation and temperature. In addition, the use of PI controller based on MAACPSO results in a good performance in terms of controlling battery charging with constant voltage and current to execute rapid charging.

Keywords: battery charging, fuzzy logic control, maximum power point tracking, PV system, PI controller, evolutionary technique

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Authors: Efendi Zaenudin, Chien-Hung Huang, Ka-Lok Ng

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Essential genes play an important role in the survival of an organism. It has been shown that cancer-associated essential genes are genes necessary for cancer cell proliferation, where these genes are potential therapeutic targets. Also, it was demonstrated that mutations of the cancer-associated essential genes give rise to the resistance of immunotherapy for patients with tumors. In the present study, we focus on studying the biological effects of the essential genes from a network perspective. We hypothesize that one can analyze a biological molecular network by decomposing it into both three-node and four-node digraphs (subgraphs). These network subgraphs encode the regulatory interaction information among the network’s genetic elements. In this study, the frequency of occurrence of the subgraph-associated essential genes in a molecular network was quantified by using the statistical parameter, odds ratio. Biological effects of subgraph-associated essential genes are discussed. In summary, the subgraph approach provides a systematic method for analyzing molecular networks and it can capture useful biological information for biomedical research.

Keywords: biological molecular networks, essential genes, graph theory, network subgraphs

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Authors: Mahdiyeh Gholaminezhad

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Context: The study focuses on the potential impact of Sorafenib on SOAT1 protein in liver cancer treatment, addressing the need for more effective therapeutic options. Research aim: To explore the effects of Sorafenib on the activity of SOAT1 protein in liver cancer cells. Methodology: Molecular docking was employed to analyze the interaction between Sorafenib and SOAT1 protein. Findings: The study revealed a significant effect of Sorafenib on the stability and activity of SOAT1 protein, suggesting its potential as a treatment for liver cancer. Theoretical importance: This research highlights the molecular mechanism underlying Sorafenib's anti-cancer properties, contributing to the understanding of its therapeutic effects. Data collection: Data on the molecular structure of Sorafenib and SOAT1 protein were obtained from computational simulations and databases. Analysis procedures: Molecular docking simulations were performed to predict the binding interactions between Sorafenib and SOAT1 protein. Question addressed: How does Sorafenib influence the activity of SOAT1 protein and what are the implications for liver cancer treatment? Conclusion: The study demonstrates the potential of Sorafenib as a targeted therapy for liver cancer by affecting the activity of SOAT1 protein. Reviewers' Comments: The study provides valuable insights into the molecular basis of Sorafenib's action on SOAT1 protein, suggesting its therapeutic potential. To enhance the methodology, the authors could consider validating the docking results with experimental data for further validation.

Keywords: liver cancer, sorafenib, SOAT1, molecular docking

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Authors: Ercan Kızılay, Mustafa Demi̇rel, Selçuk Coşkun

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Railway signaling systems consist of vital products that regulate railway traffic and provide safe route arrangements and maneuvers of trains. SIL 4 signal lamps are produced by many manufacturers today. There is a need for systems that enable these signal lamps to be controlled by commands from the interlocking. These systems should act as fail-safe and give error indications to the interlocking system when an unexpected situation occurs for the safe operation of railway systems from the RAMS perspective. In the past, driving and proving the lamp in relay-based systems was typically done via signaling relays. Today, the proving of lamps is done by comparing the current values read over the return circuit, the lower and upper threshold values. The purpose is an analog electronic object controller with the possibility of easy integration with vital systems and the signal lamp itself. During the study, the EN50126 standard approach was considered, and the concept, definition, risk analysis, requirements, architecture, design, and prototyping were performed throughout this study. FMEA (Failure Modes and Effects Analysis) and FTA (Fault Tree) Analysis) have been used for safety analysis in accordance with EN 50129. Concerning these analyzes, the 1oo2D reactive fail-safe hardware design of a controller has been researched. Electromagnetic compatibility (EMC) effects on the functional safety of equipment, insulation coordination, and over-voltage protection were discussed during hardware design according to EN 50124 and EN 50122 standards. As vital equipment for railway signaling, railway signal object controllers should be developed according to EN 50126 and EN 50129 standards which identify the steps and requirements of the development in accordance with the SIL 4(Safety Integrity Level) target. In conclusion of this study, an analog railway signal object controller, which takes command from the interlocking system, is processed in driver cards. Driver cards arrange the voltage level according to desired visibility by means of semiconductors. Additionally, prover cards evaluate the current upper and lower thresholds. Evaluated values are processed via logic gates which are composed as 1oo2D by means of analog electronic technologies. This logic evaluates the voltage level of the lamp and mitigates the risks of undue dimming.

Keywords: object controller, railway electronic, analog electronic, safety, railway signal

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Authors: Jianshu Yang, Delphine Sordes, Marek Kolmer, Christian Joachim

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Nanoelectronics, for example the calculating circuits integrating at molecule scale logic gates, atomic scale circuits, has been constructed and investigated recently. A major challenge is their functional properties characterization because of the connecting problem from atomic scale to micrometer scale. New experimental instruments and new processes have been proposed therefore. To satisfy a precisely measurement at atomic scale and then connecting micrometer scale electrical integration controller, the technique improvement is kept on going. Our new machine, a low temperature high vacuum four scanning tunneling microscope, as a customer required instrument constructed by Omicron GmbH, is expected to be scaling down to atomic scale characterization. Here, we will present our first testified results about the performance of this new instrument. The sample we selected is Au(111) surface. The measurements have been taken at 4.2 K. The atomic resolution surface structure was observed with each of four scanners with noise level better than 3 pm. With a tip-sample distance calibration by I-z spectra, the sample conductance has been derived from its atomic locally I-V spectra. Furthermore, the surface conductance measurement has been performed using two methods, (1) by landing two STM tips on the surface with sample floating; and (2) by sample floating and one of the landed tips turned to be grounding. In addition, single atom manipulation has been achieved with a modified tip design, which is comparable to a conventional LT-STM.

Keywords: low temperature ultra-high vacuum four scanning tunneling microscope, nanoelectronics, point contact, single atom manipulation, tunneling resistance

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Authors: Y. Megrous, A. Chouaih, F. Hamzaoui

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The crystal structure of 4-Methyl-7-(salicylideneamino)coumarin C17H13NO3has been determined using X-ray diffraction to establish the configuration and stereochemistry of the molecule. This crystal is characterized by its nolinear activity. The molecular electron charge density distribution of the title compound is described accurately using the multipolar model of Hansen and Coppens. The net atomic charge and the molecular dipole moment in-crystal have been determined in order to understand the nature of inter-and intramolecular charge transfer. The study present the thermal motion and the structural analysis obtained from the least-square refinement on F2,this study has also allowed us to determine the electrostatic potential and therefore locate the electropositive part and the electronegative part in molecular scale of the title compound.

Keywords: electron charge density, net atomic charge, molecular dipole moment, X-ray diffraction

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Authors: Elmahdi Elgharbaoui, Tamou Nasser, Ahmed Essadki

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In the era of sustainable development, photovoltaic (PV) technology has shown significant potential as a renewable energy source. Photovoltaic generators (GPV) have a non-linear current-voltage characteristic, with a maximum power point (MPP) characterized by an optimal voltage, and depends on environmental factors such as temperature and irradiation. To extract each time the maximum power available at the terminals of the GPV and transfer it to the load, an adaptation stage is used, consisting of a boost chopper controlled by a maximum power point tracking technique (MPPT) through a stage of pulse width modulation (PWM). Our choice has focused on three techniques which are: the perturbation and observation method (P&O), the incremental conductance method (InCond) and the last is that of control using the fuzzy logic. The implementation and simulation of the system (photovoltaic generator, chopper boost, PWM and MPPT techniques) are then performed in the Matlab/Simulink environment.

Keywords: photovoltaic generator, technique MPPT, boost chopper, PWM, fuzzy logic, P&O, InCond

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Authors: Hamid Yasinian

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Random epistemologies and hash tables have garnered minimal interest from both security experts and experts in the last several years. In fact, few information theorists would disagree with the evaluation of expert systems. In our research, we discover how flip-flop gates can be applied to the study of superpages. Though such a hypothesis at first glance seems perverse, it is derived from known results.

Keywords: synthesis, multi-processors, interactive model, moor’s law

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Authors: Fang Liu, JiaJia Yao, GuanLin Wu, ZuMaoLi, XueYan Yang, HePeng Zhang, ZhiPeng Sun, JunShuai Xue

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The explosive increasing needs of data processing and information storage strongly drive the advancement of the binary logic system to multiple-valued logic system. Inherent negative differential resistance characteristic, ultra-high-speed switching time, and robust anti-irradiation capability make III-nitride resonant tunneling diode one of the most promising candidates for multi-valued logic devices. Here we report the monolithic integration of GaN resonant tunneling diodes in series to realize multiple negative differential resistance regions, obtaining at least three stable operating states. A multiply-by-three circuit is achieved by this combination, increasing the frequency of the input triangular wave from f0 to 3f0. The resonant tunneling diodes are grown by plasma-assistedmolecular beam epitaxy on free-standing c-plane GaN substrates, comprising double barriers and a single quantum well both at the atomic level. Device with a peak current density of 183kA/cm² in conjunction with a peak-to-valley current ratio (PVCR) of 2.07 is observed, which is the best result reported in nitride-based resonant tunneling diodes. Microwave oscillation event at room temperature was discovered with a fundamental frequency of 0.31GHz and an output power of 5.37μW, verifying the high repeatability and robustness of our device. The switching behavior measurement was successfully carried out, featuring rise and fall times in the order of picoseconds, which can be used in high-speed digital circuits. Limited by the measuring equipment and the layer structure, the switching time can be further improved. In general, this article presents a novel nitride device with multiple negative differential regions driven by the resonant tunneling mechanism, which can be used in high-speed multiple value logic field with reduced circuit complexity, demonstrating a new solution of nitride devices to break through the limitations of binary logic.

Keywords: GaN resonant tunneling diode, negative differential resistance, multiple-valued logic system, switching time, peak-to-valley current ratio

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Authors: Erin Lynne Plettenberg, Jeremy Vickery

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In an access-control situation, the role of a user determines whether a data request is appropriate. This paper combines vetted web mining and logic modeling to build a lightweight system for determining the role of a health care provider based only on their prior authorized requests. The model identifies provider roles with 100% recall from very little data. This shows the value of vetted web mining in AI systems, and suggests the impact of the ICD classification on medical practice.

Keywords: electronic medical records, information extraction, logic modeling, ontology, vetted web mining

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Authors: Yousfi Abdelkader, Chaker Abdelkader, Bot Youcef

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This article proposes a five-level shunt active power filter for power quality improvement using a interval type-2 fuzzy logic controller (IT2 FLC). The reference compensating current is extracted using the P-Q theory. The majority of works previously reported are based on two-level inverters with a conventional Proportional integral (PI) controller, which requires rigorous mathematical modeling of the system. In this paper, a IT2 FLC controlled five-level active power filter is proposed to overcome the problem associated with PI controller. The IT2 FLC algorithm is applied for controlling the DC-side capacitor voltage as well as the harmonic currents of the five-level active power filter. The active power filter with a IT2 FLC is simulated in MATLAB Simulink environment. The simulated response shows that the proposed shunt active power filter controller has produced a sinusoidal supply current with low harmonic distortion and in phase with the source voltage.

Keywords: power quality, shunt active power filter, interval type-2 fuzzy logic controller (T2FL), multilevel inverter

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Authors: I-Ling Chang, Jer-An Chen

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The elastic properties and fracture of two-dimensional graphene were calculated purely from the atomic bonding (stretching and bending) based on molecular mechanics method. Considering the representative unit cell of graphene under various loading conditions, the deformations of carbon bonds and the variations of the interlayer distance could be realized numerically under the geometry constraints and minimum energy assumption. In elastic region, it was found that graphene was in-plane isotropic. Meanwhile, the in-plane deformation of the representative unit cell is not uniform along armchair direction due to the discrete and non-uniform distributions of the atoms. The fracture of graphene could be predicted using fracture criteria based on the critical bond length, over which the bond would break. It was noticed that the fracture behavior were directional dependent, which was consistent with molecular dynamics simulation results.

Keywords: energy minimization, fracture, graphene, molecular mechanics

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Authors: Jing Zhao, Yongqing Bai, Qiaofang Shi, Huaihao Zhang

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Advances in software technology enable computational chemistry to be commonly applied in various research fields, especially in pedagogy. Thus, in order to expand and improve experimental instructions of computational chemistry for undergraduates, we designed an introductory experiment—research on acrylamide molecular structure and physicochemical properties. Initially, students construct molecular models of acrylamide and polyacrylamide in Gaussian and Materials Studio software respectively. Then, the infrared spectral data, atomic charge and molecular orbitals of acrylamide as well as solvation effect of polyacrylamide are calculated to predict their physicochemical performance. At last, rheological experiments are used to validate these predictions. Through the combination of molecular simulation (performed on Gaussian, Materials Studio) with experimental verification (rheology experiment), learners have deeply comprehended the chemical nature of acrylamide and polyacrylamide, achieving good learning outcomes.

Keywords: upper-division undergraduate, computer-based learning, laboratory instruction, molecular modeling

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Authors: Sakina Fatima, Joseph-Patrick W. E. Clarke, Patricia A. Thibault, Subha Kalyaanamoorthy, Michael Levin, Aravindhan Ganesan

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Heteronuclear ribonucleoprotein (hnRNPA1 or A1) is associated with the pathology of different diseases, including neurological disorders and cancers. In particular, the aggregation and dysfunction of A1 have been identified as a critical driver for neurodegeneration (NDG) in Multiple Sclerosis (MS). Structurally, A1 includes a low-complexity domain (LCD) and two RNA-recognition motifs (RRMs), and their interdomain coordination may play a crucial role in A1 aggregation. Previous studies propose that RNA-inhibitors or nucleoside analogs that bind to RRMs can potentially prevent A1 self-association. Therefore, molecular-level understanding of the structures, dynamics, and nucleotide interactions with A1 RRMs can be useful for developing therapeutics for NDG in MS. In this work, a combination of computational modelling and biochemical experiments were employed to analyze a set of RNA-A1 RRM complexes. Initially, the atomistic models of RNA-RRM complexes were constructed by modifying known crystal structures (e.g., PDBs: 4YOE and 5MPG), and through molecular docking calculations. The complexes were optimized using molecular dynamics simulations (200-400 ns), and their binding free energies were computed. The binding affinities of the selected complexes were validated using a thermal shift assay. Further, the most important molecular interactions that contributed to the overall stability of the RNA-A1 RRM complexes were deduced. The results highlight that adenine and guanine are the most suitable nucleotides for high-affinity binding with A1. These insights will be useful in the rational design of nucleotide-analogs for targeting A1 RRMs.

Keywords: hnRNPA1, molecular docking, molecular dynamics, RNA-binding proteins

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Authors: Fayssal Amrane, Azeddine Chaiba

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In this paper, type-2 fuzzy logic control (T2FLC) and neuro-fuzzy control (NFC) for a doubly fed induction generator (DFIG) based on direct power control (DPC) with a fixed switching frequency is proposed for wind generation application. First, a mathematical model of the doubly-fed induction generator implemented in d-q reference frame is achieved. Then, a DPC algorithm approach for controlling active and reactive power of DFIG via fixed switching frequency is incorporated using PID. The performance of T2FLC and NFC, which is based on the DPC algorithm, are investigated and compared to those obtained from the PID controller. Finally, simulation results demonstrate that the NFC is more robust, superior dynamic performance for wind power generation system applications.

Keywords: doubly fed induction generator (DFIG), direct power control (DPC), neuro-fuzzy control (NFC), maximum power point tracking (MPPT), space vector modulation (SVM), type 2 fuzzy logic control (T2FLC)

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Authors: Seyedmirsajad Mokhtarimousavi, Danial Talebi, Hamidreza Asgari

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Assigning aircrafts’ activities to appropriate gates is one the most challenging issues in airport authorities’ multiple criteria decision making. The potential financial loss due to imbalances of demand and supply in congested airports, higher occupation rates of gates, and the existing restrictions to expand facilities provide further evidence for the need for an optimal supply allocation. Passengers walking distance, towing movements, extra fuel consumption (as a result of awaiting longer to taxi when taxi conflicts happen at the apron area), etc. are the major traditional components involved in GAP models. In particular, the total cost associated with gate assignment problem highly depends on the airport terminal layout. The study herein presents a well-elaborated literature review on the topic focusing on major concerns, applicable variables and objectives, as well as proposing a three-objective mathematical model for the gate assignment problem. The model has been tested under different concourse layouts in order to check its performance in different scenarios. Results revealed that terminal layout pattern is a significant parameter in airport and that the proposed model is capable of dealing with key constraints and objectives, which supports its practical usability for future decision making tools. Potential solution techniques were also suggested in this study for future works.

Keywords: airport management, terminal layout, gate assignment problem, mathematical modeling

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