Search results for: QM/MM simulations

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: Enrique Barbieri

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The basic disease-spread model described by three states denoting the susceptible (S), infectious (I), and removed (recovered and deceased) (R) sub-groups of the total population N, or SIR model, has been considered. Heuristic mitigating action profiles of the pharmaceutical and non-pharmaceutical types may be developed in a control design setting for the purpose of reducing the transmission rate or improving the recovery rate parameters in the model. Even though the transmission and recovery rates are not control inputs in the traditional sense, a linear observer and feedback controller can be tuned to generate an asymptotic estimate of the transmission rate for a linearized, discrete-time version of the SIR model. Then, a set of mitigating actions is suggested to steer the basic reproduction number toward unity, in which case the disease does not spread, and the infected population state does not suffer from multiple waves. The special case of piecewise constant transmission rate is described and applied to a seventh-order SEIQRDP model, which segments the population into four additional states. The offline simulations in discrete time may be used to produce heuristic policies implemented by public health and government organizations.

Keywords: control of SIR, observer, SEIQRDP, disease spread

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Authors: Renjie Liu, Junshuai Xue, Jiajia Yao, Guanlin Wu, Zumao L, Xueyan Yang, Fang Liu, Zhuang Guo

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Here, we report the study of the performance of AlN/GaN bipolar resonance tunneling diodes (BRTDs) using numerical simulations. The I-V characteristics of BRTDs show double negative differential resistance regions, which exhibit similar peak current density and peak-to-valley current ratio (PVCR). Investigations show that the PVCR can approach 4.6 for the first and 5.75 for the second negative resistance region. The appearance of the two negative differential resistance regions is realized by changing the collector material of conventional GaN RTD to P-doped GaN. As the bias increases, holes in the P-region and electrons in the N-region undergo resonant tunneling, respectively, resulting in two negative resistance regions. The appearance of two negative resistance regions benefits from the high AlN barrier and the precise regulation of the potential well thickness. This result shows the promise of GaN BRTDs in the development of multi-valued logic circuits.

Keywords: GaN bipolar resonant tunneling diode, double negative differential resistance regions, peak to valley current ratio, multi-valued logic

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Authors: Alexander Vandesompele, Joni Dambre

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The diversity in dendritic arborization, as first illustrated by Santiago Ramon y Cajal, has always suggested a role for dendrites in the functionality of neurons. In the past decades, thanks to new recording techniques and optical stimulation methods, it has become clear that dendrites are not merely passive electrical components. They are observed to integrate inputs in a non-linear fashion and actively participate in computations. Regardless, in simulations of neural networks dendritic structure and functionality are often overlooked. Especially in a machine learning context, when designing artificial neural networks, point neuron models such as the leaky-integrate-and-fire (LIF) model are dominant. These models mimic the integration of inputs at the neuron soma, and ignore the existence of dendrites. In this work, the LIF point neuron model is extended with a simple form of dendritic computation. This gives the LIF neuron increased capacity to discriminate spatiotemporal input sequences, a dendritic functionality as observed in another study. Simulations of the spiking neurons are performed using the Bindsnet framework. In the common LIF model, incoming synapses are independent. Here, we introduce a dependency between incoming synapses such that the post-synaptic impact of a spike is not only determined by the weight of the synapse, but also by the activity of other synapses. This is a form of short term plasticity where synapses are potentiated or depressed by the preceding activity of neighbouring synapses. This is a straightforward way to prevent inputs from simply summing linearly at the soma. To implement this, each pair of synapses on a neuron is assigned a variable,representing the synaptic relation. This variable determines the magnitude ofthe short term plasticity. These variables can be chosen randomly or, more interestingly, can be learned using a form of Hebbian learning. We use Spike-Time-Dependent-Plasticity (STDP), commonly used to learn synaptic strength magnitudes. If all neurons in a layer receive the same input, they tend to learn the same through STDP. Adding inhibitory connections between the neurons creates a winner-take-all (WTA) network. This causes the different neurons to learn different input sequences. To illustrate the impact of the proposed dendritic mechanism, even without learning, we attach five input neurons to two output neurons. One output neuron isa regular LIF neuron, the other output neuron is a LIF neuron with dendritic relationships. Then, the five input neurons are allowed to fire in a particular order. The membrane potentials are reset and subsequently the five input neurons are fired in the reversed order. As the regular LIF neuron linearly integrates its inputs at the soma, the membrane potential response to both sequences is similar in magnitude. In the other output neuron, due to the dendritic mechanism, the membrane potential response is different for both sequences. Hence, the dendritic mechanism improves the neuron’s capacity for discriminating spa-tiotemporal sequences. Dendritic computations improve LIF neurons even if the relationships between synapses are established randomly. Ideally however, a learning rule is used to improve the dendritic relationships based on input data. It is possible to learn synaptic strength with STDP, to make a neuron more sensitive to its input. Similarly, it is possible to learn dendritic relationships with STDP, to make the neuron more sensitive to spatiotemporal input sequences. Feeding structured data to a WTA network with dendritic computation leads to a significantly higher number of discriminated input patterns. Without the dendritic computation, output neurons are less specific and may, for instance, be activated by a sequence in reverse order.

Keywords: dendritic computation, spiking neural networks, point neuron model

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Authors: Jeong-Won Kang

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Graphene, a single-atom sheet, has been considered as the most promising material for making future nanoelectromechanical systems as well as purely electrical switching with graphene transistors. Graphene-based devices have advantages in scaled-up device fabrication due to the recent progress in large area graphene growth and lithographic patterning of graphene nanostructures. Here we investigated its mechanical responses of circular graphene nanoflake under the nanoindentation using classical molecular dynamics simulations. A correlation between the load and the indentation depth was constructed. The nanoindented force in this work was applied to the center point of the circular graphene nanoflake and then, the resonance frequency could be tuned by a nanoindented depth. We found the hardening or the softening of the graphene nanoflake during its nanoindented-deflections, and such properties were recognized by the shift of the resonance frequency. The calculated mechanical parameters in the force vs deflection plot were in good agreement with previous experimental and theoretical works. This proposed schematics can detect the pressure via the deflection change or/and the resonance frequency shift, and also have great potential for versatile applications in nanoelectromechanical systems.

Keywords: graphene, pressure sensor, circular graphene nanoflake, molecular dynamics

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Authors: Nouioua Wafa

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It is broadly accepted that the existence of postmodern individuals is distinguished by a predominant presence of skepticism, anxiety and loneliness. This social unrest is the consequence of a drastic shift in how reality and meaning are conceived, which has been replaced by something that is referred to in media theory and criticism as hyperreality. The purpose of this paper is to investigate the hyperreality that exists in the postmodern nihilistic American community that Don Delillo depicts in Zero K (2016) through the use of Jean Baudrillard's notions of Simulacra and Simulations. It is a troubled technological late capitalist society obsessed with immortality and fear of demise, and ergo it is an appropriate reading to implement Sigmund Freud’s theory of life drive (Eros), which refers to the life instinct fundamental to all humans and the urge to support productivity and construction. The results obtained from a qualitative analysis of Zero K indicate the presence of a clash between the character’s life drive and fear of mortality. In an effort to escape loneliness and death, the character Ross Lockhart undergoes, after a moment of hesitation, cryonic freezing in the convergence to preserve his life as well as that of his wife Artis, yet his son Jeffery is firmly convinced of the uselessness of combating the inevitable death.

Keywords: Don DeLillo, Eros, postmodernism Nihilism, Zero K

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Authors: Wafa Nouioua

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It is broadly accepted that the existence of postmodern individuals is distinguished by a predominant presence of skepticism, anxiety and loneliness. This social unrest is the consequence of a drastic shift in how reality and meaning are conceived, which has been replaced by something that is referred to in media theory and criticism as hyperreality. The purpose of this paper is to investigate the hyperreality that exists in the postmodern nihilistic American community that Don Delillo depicts in Zero K (2016) through the use of Jean Baudrillard notions of Simulacra and Simulations. It is a troubled technological late capitalist society obsessed with immortality and fear of demise, ergo it is an appropriate reading to implement Sigmund Freud’s theory of life drive (Eros), which refers to the life instinct fundamental to all humans and the urge to support productivity and construction. The results obtained from a qualitative analysis of Zero K indicate the presence of a clash between the character’s life drive and fear of mortality. In an effort to escape loneliness and death, the character Ross Lockhart undergoes, after a moment of hesitation, cryonic freezing in the convergence to preserve his life as well as that of his wife Artis, yet his son Jeffery is firmly convinced of the uselessness of combating the inevitable death.

Keywords: Don Dellilo, Eros, Postmodernism Nihilism, Zero K

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Authors: Rodrigo Lentini, Beatrice Ionascu, Friederike A. Eyssel, Scandar Copti, Mohamad Eid

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The haptic modality has brought a new dimension to human computer interaction by engaging the human sense of touch. However, designing appropriate haptic stimuli, and in particular tactile stimuli, for various applications is still challenging. To tackle this issue, we present an intuitive system that facilitates the authoring of tactile gestures for various applications. The system transforms a hand gesture into a tactile gesture that can be rendering using a home-made haptic jacket. A case study is presented to demonstrate the ability of the system to develop tactile gestures that are recognizable by human subjects. Four tactile gestures are identified and tested to intensify the following four emotional responses: high valence – high arousal, high valence – low arousal, low valence – high arousal, and low valence – low arousal. A usability study with 20 participants demonstrated high correlation between the selected tactile gestures and the intended emotional reaction. Results from this study can be used in a wide spectrum of applications ranging from gaming to interpersonal communication and multimodal simulations.

Keywords: tactile stimulation, tactile gesture, emotion reactions, arousal, valence

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Authors: Ioannis Binas, Marios Moschakis

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Electrical faults in transmission and distribution networks can have great impact on the electrical equipment used. Fault effects depend on the characteristics of the fault as well as the network itself. It is important to anticipate the network’s behavior during faults when planning a new equipment installation, as well as troubleshooting. Moreover, working backwards, we could be able to estimate the characteristics of the fault when checking the perceived effects. Different transformer winding connections dominantly used in the Greek power transfer and distribution networks and the effects of 1-phase to neutral, phase-to-phase, 2-phases to neutral and 3-phase faults on different locations of the network were simulated in order to present voltage sag characteristics. The study was performed on a generic network with three steps down transformers on two voltage level buses (one 150 kV/20 kV transformer and two 20 kV/0.4 kV). We found that during faults, there are significant changes both on voltage magnitudes and on phase angles. The simulations and short-circuit analysis were performed using the PSCAD simulation package. This paper presents voltage characteristics calculated for the simulated network, with different approaches on the transformer winding connections during symmetrical and asymmetrical faults on various locations.

Keywords: Phase angle shift, power quality, transformer winding connections, voltage sag propagation

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Authors: Florin Frunzulica, Alexandru Dumitrache, Octavian Preotu

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The Coanda effect consists of the tendency of a jet to remain attached to a sufficiently long/large convex surface. Flows deflected by a curved surface have caused great interest during last fifty years a major interest in the study of this phenomenon is caused by the possibility of using this effect to aircraft with short take-off and landing, for thrust vectoring. It is also used in applications involving mixing two of more fluids, noise attenuation, ventilation, etc. The paper proposes the numerical study of an aerodynamic configuration that can passively amplify the Coanda effect. On a wing flaps with predetermined configuration, a channel is applied between two particular zones, a low-pressure one and a high-pressure another one, respectively. The secondary flow through this channel yields a gap between the jet and the convex surface, maintaining the jet attached on a longer distance. The section altering-based active control of the secondary flow through the channel controls the attachment of the jet to the surface and automatically controls the deviation angle of the jet. The numerical simulations have been performed in Ansys Fluent for a series of wing flaps-channel configurations with varying jet velocity. The numerical results are in good agreement with experimental results.

Keywords: blowing jet, CFD, Coanda effect, circulation control

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Authors: Yingjie Zhang, Ming Li, Ying Zhang, Jing Zhang, Zuolei Hu

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In the actual start-up process of DC motors, the DC drive system often faces a conflict between energy consumption and acceleration performance. To resolve the conflict, this paper proposes a comprehensive performance index that energy consumption index is added on the basis of classical control performance index in the DC motor starting process. Taking the comprehensive performance index as the cost function, particle swarm optimization algorithm is designed to optimize the comprehensive performance. Then it conducts simulations on the optimization of the comprehensive performance of the DC motor on condition that the weight coefficient of the energy consumption index should be properly designed. The simulation results show that as the weight of energy consumption increased, the energy efficiency was significantly improved at the expense of a slight sacrifice of fastness indicators with the comprehensive performance index method. The energy efficiency was increased from 63.18% to 68.48% and the response time reduced from 0.2875s to 0.1736s simultaneously compared with traditional proportion integrals differential controller in energy saving.

Keywords: comprehensive performance index, energy consumption, acceleration performance, particle swarm optimal control

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Authors: Abas Mohsenzadeh, Tariq Bashir, Waseen Tahir, Ulf Stigh, Mikael Skrifvars, Kim Bolton

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The area of artificial muscles has received significant attention from many research domains including soft robotics, biomechanics and smart textiles in recent years. Poly(vinylidene fluoride) (PVDF) has been used to form artificial muscles since it contracts upon heating when under load. In this study, PVDF fibers were produced by melt spinning technique at different solid state draw ratios and then actuation mechanism for PVDF tie molecules within the semicrystalline region of PVDF polymer has been investigated using molecular dynamics simulations. Tie molecules are polymer chains that link two (or more) crystalline regions in semicrystalline polymers. The changes in fiber length upon heating have been investigated using a novel simulation technique. The results show that conformational changes of the tie molecules from the longer all-trans conformation at low temperature (β structure) to the shorter conformation (α structure) at higher temperature accrue by increasing the temperature. These results may be applied to understand the actuation observed for PVDF upon heating.

Keywords: poly(vinylidene fluoride), molecular dynamics, simulation, actuators, tie molecules, semicrystalline

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Authors: Carlos A. Domínguez Torres, Antonio Domínguez Delgado

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In this work we study the thermodynamic behavior of some ventilated facades under summer operating conditions in Southern Spain. Under these climatic conditions, indoor comfort implies a high energetic demand due to high temperatures that usually are reached in this season in the considered geographical area. The aim of this work is to determine if during summer operating conditions in Southern Spain, ventilated façades provide some energy saving compared to the non-ventilated façades and to deduce their behavior patterns in terms of energy efficiency. The modeling of the air flow in the channel has been performed by using Navier-Stokes equations for thermodynamic flows. Numerical simulations have been carried out with a 2D Finite Element approach. This way, we analyze the behavior of ventilated façades under different weather conditions as variable wind, variable temperature and different levels of solar irradiation. CFD computations show that the combined effect of the shading of the external wall and the ventilation by the natural convection into the air gap achieve a reduction of the heat load during the summer period. This reduction has been evaluated by comparing the thermodynamic performances of two ventilated and two unventilated façades with the same geometry and thermophysical characteristics.

Keywords: passive cooling, ventilated façades, energy-efficient building, CFD, FEM

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Authors: Mohammad Salehi, Mohammad Erfan Doraki

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In this paper, airflow analysis inside a desktop computer case is performed by simulating computational fluid dynamics. The purpose is to investigate the cooling process of the central processing unit (CPU) with thermal capacities of 80 and 130 watts. The airflow inside the computer enclosure, selected from the microATX model, consists of the main components of heat production such as CPU, hard disk drive, CD drive, floppy drive, memory card and power supply unit; According to the amount of thermal power produced by the CPU with 80 and 130 watts of power, two different geometries have been used for a direct and radial heat sink. First, the independence of the computational mesh and the validation of the solution were performed, and after ensuring the correctness of the numerical solution, the results of the solution were analyzed. The simulation results showed that changes in CPU temperature and other components linearly increased with increasing CPU heat output. Also, the ambient air temperature has a significant effect on the maximum processor temperature.

Keywords: computational fluid dynamics, CPU cooling, computer case simulation, heat sink

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Authors: Shun Horikoshi, Tohru Kawabe

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This study presents performance analysis results of SMC (Sliding mode control) with changing the chattering functions applied to slip suppression problem of electric vehicles (EVs). In SMC, chattering phenomenon always occurs through high frequency switching of the control inputs. It is undesirable phenomenon and degrade the control performance, since it causes the oscillations of the control inputs. Several studies have been conducted on this problem by introducing some general saturation function. However, study about whether saturation function was really best and the performance analysis when using the other functions, weren’t being done so much. Therefore, in this paper, several candidate functions for SMC are selected and control performance of candidate functions is analyzed. In the analysis, evaluation function based on the trade-off between slip suppression performance and chattering reduction performance is proposed. The analyses are conducted in several numerical simulations of slip suppression problem of EVs. Then, we can see that there is no difference of employed candidate functions in chattering reduction performance. On the other hand, in slip suppression performance, the saturation function is excellent overall. So, we conclude the saturation function is most suitable for slip suppression sliding mode control.

Keywords: sliding mode control, chattering function, electric vehicle, slip suppression, performance analysis

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Authors: Randy Price, Harbir Antil, Rainald Löhner, Fumiya Togashi

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Chemically reacting flows are common in engineering applications such as hypersonic flow, combustion, explosions, manufacturing process, and environmental assessments. The number of reactions in combustion simulations can exceed 100, making a large number of flow and combustion problems beyond the capabilities of current supercomputers. Motivated by this, deep neural networks (DNNs) will be introduced with the goal of eventually replacing the existing chemistry software packages with DNNs. The DNNs used in this paper are motivated by the Residual Neural Network (ResNet) architecture. In the continuum limit, ResNets become an optimization problem constrained by an ODE. Such a feature allows the use of ODE control techniques to enhance the DNNs. In this work, DNNs are constructed, which update the species un at the nᵗʰ timestep to uⁿ⁺¹ at the n+1ᵗʰ timestep. Parallel DNNs are trained for each species, taking in uⁿ as input and outputting one component of uⁿ⁺¹. These DNNs are applied to multiple species and reactions common in chemically reacting flows such as H₂-O₂ reactions. Experimental results show that the DNNs are able to accurately replicate the dynamics in various situations and in the presence of errors.

Keywords: chemical reacting flows, computational fluid dynamics, ODEs, residual neural networks, ResNets

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Authors: Renalda El Samra, Elie Bou-Zeid, Hamza Kunhu Bangalath, Georgiy Stenchikov, Mutasem El Fadel

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The regional-scale impact of climate change over complex terrain was examined through high-resolution dynamic downscaling conducted using the Weather Research and Forecasting (WRF) model, with initial and boundary conditions from a High-Resolution Atmospheric Model (HiRAM). The analysis was conducted over the eastern Mediterranean, with a focus on the country of Lebanon, which is characterized by a challenging complex topography that magnifies the effect of orographic precipitation. Four year-long WRF simulations, selected based on HiRAM time series, were performed to generate future climate projections of extreme temperature and precipitation over the study area under the conditions of the Representative Concentration Pathway (RCP) 4.5. One past WRF simulation year, 2008, was selected as a baseline to capture dry extremes of the system. The results indicate that the study area might be exposed to a temperature increase between 1.0 and 3ºC in summer mean values by 2050, in comparison to 2008. For extreme years, the decrease in average annual precipitation may exceed 50% at certain locations in comparison to 2008.

Keywords: HiRAM, regional climate modeling, WRF, Representative Concentration Pathway (RCP)

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Authors: Israa Al-Neami, Ali J. Al-Askery, Martin Johnston, Charalampos Tsimenidis

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In this paper, we focus on the design of a multi-line copper wire (MLCW) communication system. First, we construct our proposed MLCW channel and verify its characteristics based on the Kolmogorov-Smirnov test. In addition, we apply Middleton class A impulsive noise (IN) to the copper channel for further investigation. Second, the MIMO G.fast system is adopted utilizing the proposed MLCW channel model and is compared to a single line G-fast system. Second, the performance of the coded system is obtained utilizing concatenated interleaved Reed-Solomon (RS) code with four-dimensional trellis-coded modulation (4D TCM), and compared to the single line G-fast system. Simulations are obtained for high quadrature amplitude modulation (QAM) constellations that are commonly used with G-fast communications, the results demonstrate that the bit error rate (BER) performance of the coded MLCW system shows an improvement compared to the single line G-fast systems.

Keywords: G.fast, Middleton Class A impulsive noise, mitigation techniques, Copper channel model

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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: Dmitry Dikarev, Ajit Nimbalker, Alexei Davydov

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Polar coding is a novel example of error correcting codes, which can achieve Shannon limit at block length N→∞ with log-linear complexity. Active research is being carried to adopt this theoretical concept for using in practical applications such as 5th generation wireless communication systems. Cyclic redundancy check (CRC) error detection code is broadly used in conjunction with successive cancellation list (SCL) decoding algorithm to improve finite-length polar code performance. However, there are two issues: increase of code block payload overhead by CRC bits and decrease of CRC error-detection capability. This paper proposes a method to control CRC overhead and false alarm rate of polar decoding. As shown in the computer simulations results, the proposed method provides the ability to use any set of CRC polynomials with any list size while maintaining the desired level of false alarm rate. This level of flexibility allows using polar codes in 5G New Radio standard.

Keywords: 5G New Radio, channel coding, cyclic redundancy check, list decoding, polar codes

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Authors: B. J. Sonani, J. K. Ratnadhariya, Srinivas Palanki

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Cryogenic engineering is the fast growing branch of the modern technology. There are various applications of the cryogenic engineering such as liquefaction in gas industries, metal industries, medical science, space technology, and transportation. The low-temperature technology developed superconducting materials which lead to reduce the friction and wear in various components of the systems. The liquid oxygen, hydrogen and helium play vital role in space application. The liquefaction process is produced very low temperature liquid for various application in research and modern application. The air liquefaction system for oxygen plants in gas industries is based on the Claude cycle. The effect of process parameters on the overall system is difficult to be analysed by manual calculations, and this provides the motivation to use process simulators for understanding the steady state and dynamic behaviour of such systems. The parametric study of this system via MATLAB simulations provide useful guidelines for preliminary design of air liquefaction system based on the Claude cycle. Every organization is always trying for reduce the cost and using the optimum performance of the plant for the staying in the competitive market.

Keywords: cryogenic, liquefaction, low -temperature, oxygen, claude cycle, optimization, MATLAB

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Authors: Yi Yu, Vu Xuan Nguyen, Gaoxi Xiao

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Opinion formation in complex social networks may exhibit complex system dynamics even when based on some simplest system evolution models. An interesting and important issue is the effects of the initial state on the final steady-state opinion distribution. By carrying out extensive simulations and providing necessary discussions, we show that, while different initial opinion distributions certainly make differences to opinion evolution in social systems without noises, in systems with noises, given enough time, different initial states basically do not contribute to making any significant differences in the final steady state. Instead, it is the basal distribution of the preferred opinions that contributes to deciding the final state of the systems. We briefly explain the reasons leading to the observed conclusions. Such an observation contradicts with a long-term belief on the roles of system initial state in opinion formation, demonstrating the dominating role that opinion mutation can play in opinion formation given enough time. The observation may help to better understand certain observations of opinion evolution dynamics in real-life social networks.

Keywords: opinion formation, Deffuant model, opinion mutation, consensus making

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Authors: U. L. Fulco, E. L. Albuquerque, José X. Lima Neto, L. R. Da Silva

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The binding of the nonsteroidal anti-inflammatory drug ibuprofen (IBU) to human serum albumin (HSA) is investigated using density functional theory (DFT) calculations within a fragmentation strategy. Crystallographic data for the IBU–HSA supramolecular complex shows that the ligand is confined to a large cavity at the subdomain IIIA and at the interface between the subdomains IIA and IIB, whose binding sites are FA3/FA4 and FA6, respectively. The interaction energy between the IBU molecule and each amino acid residue of these HSA binding pockets was calculated using the Molecular Fractionation with Conjugate Caps (MFCC) approach employing a dispersion corrected exchange–correlation functional. Our investigation shows that the total interaction energy of IBU bound to HSA at binding sites of the fatty acids FA3/FA4 (FA6) converges only for a pocket radius of at least 8.5 °A, mainly due to the action of residues Arg410, Lys414 and Ser489 (Lys351, Ser480 and Leu481) and residues in nonhydrophobic domains, namely Ile388, Phe395, Phe403, Leu407, Leu430, Val433, and Leu453 (Phe206, Ala210, Ala213, and Leu327), which is unusual. Our simulations are valuable for a better understanding of the binding mechanism of IBU to albumin and can lead to the rational design and the development of novel IBU-derived drugs with improved potency.

Keywords: ibuprofen, human serum albumin, density functional theory, binding energies

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Authors: Jiri Barta

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At the present time, awareness, education, computer simulation and information systems protection are very serious and relevant topics. The article deals with perspectives and possibilities of implementation of emergence or natural hazard threats into the system which is developed for communication among members of crisis management staffs. The Czech Hydro-Meteorological Institute with its System of Integrated Warning Service resents the largest usable base of information. National information systems are connected to foreign systems, especially to flooding emergency systems of neighboring countries, systems of European Union and international organizations where the Czech Republic is a member. Use of outputs of particular information systems and computer simulations on a single communication interface of information system for communication among members of crisis management staff and setting the site interoperability in the net will lead to time savings in decision-making processes in solving extraordinary events and crisis situations. Faster managing of an extraordinary event or a crisis situation will bring positive effects and minimize the impact of negative effects on the environment.

Keywords: computer simulation, communication, continuity, critical infrastructure, information systems, safety

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Authors: Adriano Z. Zambom, Preethi Ravikumar

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One of the biggest challenges in nonparametric regression is the curse of dimensionality. Additive models are known to overcome this problem by estimating only the individual additive effects of each covariate. However, if the model is misspecified, the accuracy of the estimator compared to the fully nonparametric one is unknown. In this work the efficiency of completely nonparametric regression estimators such as the Loess is compared to the estimators that assume additivity in several situations, including additive and non-additive regression scenarios. The comparison is done by computing the oracle mean square error of the estimators with regards to the true nonparametric regression function. Then, a backward elimination selection procedure based on the Akaike Information Criteria is proposed, which is computed from either the additive or the nonparametric model. Simulations show that if the additive model is misspecified, the percentage of time it fails to select important variables can be higher than that of the fully nonparametric approach. A dimension reduction step is included when nonparametric estimator cannot be computed due to the curse of dimensionality. Finally, the Boston housing dataset is analyzed using the proposed backward elimination procedure and the selected variables are identified.

Keywords: additive model, nonparametric regression, variable selection, Akaike Information Criteria

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Authors: A. Peyvan, D. Li, J. Komperda, F. Mashayek

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Turbulence can be observed in a variety fluid motions in nature and industrial applications. Recent investment in high-speed aircraft and propulsion systems has revitalized fundamental research on turbulent flows. In these systems, capturing chaotic fluid structures with different length and time scales is accomplished through the Direct Numerical Simulation (DNS) approach since it accurately simulates flows down to smallest dissipative scales, i.e., Kolmogorov’s scales. The discontinuous spectral element method (DSEM) is a high-order technique that uses spectral functions for approximating the solution. The DSEM code has been developed by our research group over the course of more than two decades. Recently, the code has been improved to run large cases in the order of billions of solution points. Running big simulations requires a considerable amount of RAM. Therefore, the DSEM code must be highly parallelized and able to start on multiple computational nodes on an HPC cluster with distributed memory. However, some pre-processing procedures, such as determining global element information, creating a global face list, and assigning global partitioning and element connection information of the domain for communication, must be done sequentially with a single processing core. A separate code has been written to perform the pre-processing procedures on a local machine. It stores the minimum amount of information that is required for the DSEM code to start in parallel, extracted from the mesh file, into text files (pre-files). It packs integer type information with a Stream Binary format in pre-files that are portable between machines. The files are generated to ensure fast read performance on different file-systems, such as Lustre and General Parallel File System (GPFS). A new subroutine has been added to the DSEM code to read the startup files using parallel MPI I/O, for Lustre, in a way that each MPI rank acquires its information from the file in parallel. In case of GPFS, in each computational node, a single MPI rank reads data from the file, which is specifically generated for the computational node, and send them to other ranks on the node using point to point non-blocking MPI communication. This way, communication takes place locally on each node and signals do not cross the switches of the cluster. The read subroutine has been tested on Argonne National Laboratory’s Mira (GPFS), National Center for Supercomputing Application’s Blue Waters (Lustre), San Diego Supercomputer Center’s Comet (Lustre), and UIC’s Extreme (Lustre). The tests showed that one file per node is suited for GPFS and parallel MPI I/O is the best choice for Lustre file system. The DSEM code relies on heavily optimized linear algebra operation such as matrix-matrix and matrix-vector products for calculation of the solution in every time-step. For this, the code can either make use of its matrix math library, BLAS, Intel MKL, or ATLAS. This fact and the discontinuous nature of the method makes the DSEM code run efficiently in parallel. The results of weak scaling tests performed on Blue Waters showed a scalable and efficient performance of the code in parallel computing.

Keywords: computational fluid dynamics, direct numerical simulation, spectral element, turbulent flow

Procedia PDF Downloads 119

Authors: Doyoung Kim, Hyo Seon Park

Abstract:

Studies of System Identification(SI) based on Structural Health Monitoring(SHM) have actively conducted for structural safety. Recently SI techniques have been rapidly developed with output-only SI paradigm for estimating modal parameters. The features of these output-only SI methods consist of Frequency Domain Decomposition(FDD) and Stochastic Subspace Identification(SSI) are using the algorithms based on orthogonal decomposition such as singular value decomposition(SVD). But the SVD leads to high level of computational complexity to estimate modal parameters. This paper proposes the technique to estimate mode shape with lower computational cost. This technique shows pseudo modal Operating Deflections Shape(ODS) through bandpass filter and suggests time history Modal Assurance Criterion(MAC). Finally, mode shape could be estimated from pseudo modal ODS and time history MAC. Analytical simulations of vibration measurement were performed and the results with mode shape and computation time between representative SI method and proposed method were compared.

Keywords: modal assurance criterion, mode shape, operating deflection shape, system identification

Procedia PDF Downloads 391

Authors: Leandro Marcos Alves Vaz

Abstract:

The teaching of physics in Brazilian public schools emphasizes strongly the theoretical aspects of this science, showing its philosophical and mathematical basis, but neglecting its experimental character. Perhaps the lack of science laboratories explains this practice. In this work, we present a method of teaching physics using the computer. As alternatives to real experiments, we have the trials through simulators, many of which are free software available on the internet. In order to develop a study on the use of simulators in teaching, knowing the impossibility of simulations on all topics in a given subject, we combined these programs with phenomenological and/or experimental texts in order to mitigate this limitation. This study proposes the use of simulators and the debate using phenomenological/experimental texts on electrostatic theme in groups of the 3rd year of EJA (Adult and Youth Education) in order to verify the advantages of this methodology. Some benefits of the hybridization of the traditional method with the tools used were: Greater motivation of the students in learning, development of experimental notions, proactive socialization to learning, greater easiness to understand some concepts and the creation of collaborative activities that can reduce timidity of part of the students.

Keywords: experimentation, learning physical, simulators, youth and adult

Procedia PDF Downloads 265

Authors: Kaddari Faiza, Mazari Benyounes, Mihoub Youcef, Safa Ahmed

Abstract:

Active filtering of electric power has now become a mature technology for reactive power and harmonic compensation caused by the proliferation of power electronics devices used for industrial, commercial and residential purposes. The aim of this study is to enhance the power quality by improving the performances of shunt active power filter in harmonic mitigation to obtain sinusoidal source currents with very weak ripples. A power circuit configuration and control scheme for shunt active power filter are described with an improved method for harmonics compensation using self-tuning-filter for harmonics identification and fuzzy logic control to generate reference current. Simulation results (using MATLAB/SIMULINK) illustrates the compensation characteristics of the proposed control strategy. Analysis of these results proves the feasibility and effectiveness of this method to improve the power quality and also show the performances of fuzzy logic control which provides flexibility, high precision and fast response. The total harmonic distortion (THD %) for the simulations found to be within the recommended imposed IEEE 519-1992 harmonic standard.

Keywords: Active Powers Filter (APF), Self-Tuning-Filter (STF), fuzzy logic control, hysteresis-band control

Procedia PDF Downloads 709

Authors: Kumaresh Selvakumar, Man Young Kim

Abstract:

In selective catalytic reduction (SCR) unit, the injection system is provided with unique dosing pump to govern the urea injection phenomenon. The urea based operating liquid from the AdBlue tank links up directly with the dosing pump unit to furnish appropriate high pressure for examining the flow characteristics inside the liquid pump. This work aims in demonstrating the importance of external gear pump to provide pertinent high pressure and respective mass flow rate for each rotation. Numerical simulations are conducted using immersed solid method technique for better understanding of unsteady flow characteristics within the pump. Parametric analyses have been carried out for the gear speed and mass flow rate to find the behavior of pressure fluctuations. In the simulation results, the outlet pressure achieves maximum magnitude with the increase in rotational speed and the fluctuations grow higher.

Keywords: AdBlue tank, external gear pump, immersed solid method, selective catalytic reduction

Procedia PDF Downloads 253