Search results for: molecular dynamic simulation

Authors: A. Jomartov, A. Tuleshov, B. Tultaev

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One of the main tasks in the development of textile machinery is to increase the rapidity of automatic looms, and consequently, their productivity. With increasing automatic loom speeds, the dynamic loads on their separate mechanisms and moving joints sharply increase. Dynamic research allows us to determine the weakest mechanisms of the automatic loom. The modern automatic loom consists of a large number of structurally different mechanisms. These are cam, lever, gear, friction and combined cyclic mechanisms. The modern automatic loom contains various mechatronic devices: A device for the automatic removal of faulty weft, electromechanical drive warp yarns, electronic controllers, servos, etc. In the paper, we consider the multibody dynamic model of the automatic loom on the software complex SimulationX. SimulationX is multidisciplinary software for modeling complex physical and technical facilities and systems. The multibody dynamic model of the automatic loom allows consideration of: The transition processes, backlash at the joints and nodes, the force of resistance and electric motor performance.

Keywords: automatic loom, dynamics, model, multibody, SimulationX

Procedia PDF Downloads 348

Authors: Makhsud Bobojanov, Dauletbek Rismukhamedov, Furkat Tuychiev, Khusniddin Shamsutdionov

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The article presents the results of experimental study of a two-speed asynchronous motor 4A80B6/4U3 with pole-changing winding on a fan drive VSUN 160x74-0.55-4 in static and dynamic modes. A prototype of a pole-changing Motor was made based on the results of the calculation and the performance and mechanical characteristics of the Motor were removed at the experimental stand, as well as useful capacities and other parameters from both poles were determined. In dynamic mode, the curves of changes of torque and current of the stator were removed by direct start, constant speed operation, by switching of speeds and stopping.

Keywords: two speed motor, pole-changing motor, electric drive of fan, dynamic modes

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Authors: Heba Kamal, Ghada Saudi

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Due to The rapid expansion of energy and growing number of wind turbines construction in earthquake areas, a design method for simple and accurate evaluation of seismic load to ensure structural integrity is required. In Egypt, there are some appropriate places to build wind turbine towers lie in active seismically regions, so accurate analysis is necessary for prediction of seismic loads with consideration of intensity of the earthquake, soil and structural characteristics. In this research, seismic behavior of wind turbine towers Gamesa Type G52 in Zafarana Wind Farm Egypt is investigated using experimental work by ambient vibration test, and fully dynamic analysis based on time history from El Aqaba Earthquake 1995 using 3D by PLAXIS 3D software, including the soil structure interaction effect. The results obtained from dynamic analyses are discussed. From this study, it is concluded that, the fully dynamic seismic analysis based on used PLAXIS 3D with the aid of the full scale ambient vibration test gives almost good simulation for the seismic loads that can be applied to wind turbine tower design in Egypt.

Keywords: Wind turbine towers, Zafarana Wind Farm, Gamesa Type G52, ambient vibration test

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Authors: Kyeong Hoon Park, Taiji Mazuda

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High damping rubber (HDR) bearings are dissipating devices mainly used in seismic isolation systems and have a great damping performance. Although many studies have been conducted on the dynamic model of HDR bearings, few models can reflect phenomena such as dependency of experienced shear strain on initial history. In order to develop a model that can represent the dependency of experienced shear strain of HDR by Mullins effect, dynamic loading test was conducted using HDR specimen. The reaction of HDR was measured by applying a horizontal vibration using a hybrid actuator under a constant vertical load. Dynamic program analysis was also performed after dynamic loading test. The dynamic model applied in program analysis is a bilinear type double-target model. This model is modified from typical bilinear model. This model can express the nonlinear characteristics related to the initial history of HDR bearings. Based on the dynamic loading test and program analysis results, equivalent stiffness and equivalent damping ratio were calculated to evaluate the mechanical properties of HDR and the feasibility of the bilinear type double-target model was examined.

Keywords: base-isolation, bilinear model, high damping rubber, loading test

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Authors: T. Rajamäki

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In clean room environment molecular contamination in very small concentrations can cause significant harm for the components and processes. This is commonly referred as airborne molecular contamination (AMC). There is a shortage of high sensitivity continuous measurement data for existence and behavior of several of these contaminants. Accordingly, in most cases correlation between concentration of harmful molecules and their effect on processes is not known. In addition, the formation and distribution of contaminating molecules are unclear. In this work sensitive optical techniques are applied in clean room facilities for investigation of concentrations, forming mechanisms and effects of contaminating molecules. Special emphasis is on reactive acid and base gases ammonia (NH3) and hydrogen fluoride (HF). They are the key chemicals in several operations taking place in clean room processes.

Keywords: AMC, clean room, concentration, reactive gas

Procedia PDF Downloads 281

Authors: Michael K.O. Ayomoh, Khaled A. Abou-El-Hossein., Sameh F.M. Ghobashy

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This paper proposes a numerical modelling scheme for surface roughness prediction. The approach is premised on the use of 3D difference analysis method enhanced with the use of feedback control loop where a set of adaptive weights are generated. The surface roughness values utilized in this paper were adapted from [1]. Their experiments were carried out using S55C high carbon steel. A comparison was further carried out between the proposed technique and those utilized in [1]. The experimental design has three cutting parameters namely: depth of cut, feed rate and cutting speed with twenty-seven experimental sample-space. The simulation trials conducted using Matlab software is of two sub-classes namely: prediction of the surface roughness readings for the non-boundary cutting combinations (NBCC) with the aid of the known surface roughness readings of the boundary cutting combinations (BCC). The following simulation involved the use of the predicted outputs from the NBCC to recover the surface roughness readings for the boundary cutting combinations (BCC). The simulation trial for the NBCC attained a state of total stability in the 7th iteration i.e. a point where the actual and desired roughness readings are equal such that error is minimized to zero by using a set of dynamic weights generated in every following simulation trial. A comparative study among the three methods showed that the proposed difference analysis technique with adaptive weight from feedback control, produced a much accurate output as against the abductive and regression analysis techniques presented in this.

Keywords: Difference Analysis, Surface Roughness; Mesh- Analysis, Feedback control, Adaptive weight, Boundary Element

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Authors: Mosaab A. Omara, Layla O. Elmajdoubb, Mohammad Saleh Al-Aboodyc, Ahmed ElSifyd, Ahmed O. Elkhtamd

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The aim of this study is to present the molecular characterization of cysticercus tenuicolis of Taenia hydatigena from livestock isolates in Egypt, using the amplification of sequencing of the mt-CO1 gene. We introduce a detailed image of the Cysticercus tenuicolis infection in ruminant animals in Upper Egypt. Cysticercus tenuicolis inhabits such organs in ruminants as the omentum, viscera, and liver. In the present study, the infection rate of Cysticercus tenuicolis was found to be 16% and 19% in sheep and goat sample respectively. Firstly we report one larval stage of Taenia hydatigena detected in the camel liver in Egypt. Cysticercus tenuicolis infection manifested a higher prevalence in females than in males. Those above 2 years of age manifested a higher infection rate than younger animals. The preferred site for the infection was the omentum: a 70% preference in sheep and a 68% preference in goat samples. The molecular characterization using the mitochondrial cytochrome c oxidase subunit 1 (CO1) gene of isolates from sheep, goats and camels corresponded to T. hydatigena. For this study, molecular characterizations of T. hydatigena were done for the first time in Egypt. Molecular tools are of great assistance in characterizing the Cysticercus tenuicolis parasite especially when the morphological character cannot be detected because the metacestodes are frequently confused with infection by the Hydatid cyst, especially when these occur in the visceral organs. In the present study, Cysticercus tenuicolis manifested high identity in the goat and sheep samples, while differences were found more frequently in the camel samples (10 pairbase). Clearly molecular diagnosis for Cysticercus tenuicolis infection significantly helps to differentiate it from such other metacestodes.

Keywords: cysticercus tenuicolis, its2, genetic, qena, molecular and taenia hydatigena

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Authors: Cosmas Pandit Pagwiwoko, Ammar Khaled Abdelaziz Abdelsamia

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Flutter as a phenomenon of flow-induced and self-excited vibration has to be recognized considering its harmful effect on the structure especially in a stage of aircraft design. This phenomenon is also important for a wind energy harvester based on the fluttering surface due to its effective operational velocity range. This multi-physics occurrence can be presented by two governing equations in both fluid and structure simultaneously in respecting certain boundary conditions on the surface of the body. In this work, the equations are resolved separately by two distinct solvers, one-time step of each domain. The modelling and simulation of this flow-structure interaction in ANSYS show the effectiveness of this loosely coupled method in representing flutter phenomenon however the process is time-consuming for design purposes. Therefore, another technique using the same weak coupled aero-structure is proposed by using system dynamics approach. In this technique, the aerodynamic forces were calculated using singularity function for a range of frequencies and certain natural mode shapes are transformed into time domain by employing an approximation model of fraction rational function in Laplace variable. The representation of structure in a multi-degree-of-freedom coupled with a transfer function of aerodynamic forces can then be simulated in time domain on a block-diagram platform such as Simulink MATLAB. The dynamic response of flutter at certain velocity can be evaluated with another established flutter calculation in frequency domain k-method. In this method, a parameter of artificial structural damping is inserted in the equation of motion to assure the energy balance of flow and vibrating structure. The simulation in time domain is particularly interested as it enables to apply the structural non-linear factors accurately. Experimental tests on a fluttering airfoil in the wind tunnel are also conducted to validate the method.

Keywords: flutter, flow-induced vibration, flow-structure interaction, non-linear structure

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Authors: Abdulwahab Kammon, Tan Sheau Wei, Abdul Rahman Omar, Abdunaser Dayhum, Ibrahim Eldghayes, Monier Sharif

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Infectious bronchitis virus (IBV) is a very dynamic and evolving virus which causing major economic losses to the global poultry industry. Recently, the Libyan poultry industry faced severe outbreak of respiratory distress associated with high mortality and dramatic drop in egg production. Tracheal and cloacal swabs were analyzed for several poultry viruses. IBV was detected using SYBR Green I real-time PCR detection based on the nucleocapsid (N) gene. Sequence analysis of the partial N gene indicated high similarity (~ 94%) to IBV strain 3382/06 that was isolated from Taiwan. Even though the IBV strain 3382/06 is more similar to that of the Mass type H120, the isolate has been implicated associated with intertypic recombinant of 3 putative parental IBV strains namely H120, Taiwan strain 1171/92 and China strain CK/CH/LDL/97I. Complete sequencing and antigenicity studies of the Libya IBV strains are currently underway to determine the evolution of the virus and its importance in vaccine induced immunity. In this paper, we documented for the first time the presence of possibly variant IBV strain from Libya which required a dramatic change in the vaccination program.

Keywords: Libya, infectious bronchitis, molecular characterization, viruses, vaccine

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Authors: Jeong-Hwan Choi, Hyo-Sang Park, Tae-Hyung Lee

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The transmission tower is one of the crucial lifeline structures in a modern society, and it needs to be protected against extreme loading conditions. However, the transmission tower is a very complex structure and, therefore, it is very difficult to simulate the actual damage and the collapse behavior of the tower structure. In this study, the actual collapse behavior of the transmission tower due to lateral loading conditions such as wind load is evaluated through the computational simulation. For that, a progressive collapse procedure is applied to the simulation. In this procedure, after running the simulation, if a member of the tower structure fails, the failed member is removed and the simulation run again. The 154kV transmission tower is selected for this study. The simulation is performed by nonlinear static analysis procedure, namely pushover analysis, using OpenSEES, an earthquake simulation platform. Three-dimensional finite element models of those towers are developed.

Keywords: transmission tower, OpenSEES, pushover, progressive collapse

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Authors: Emad Khorshid, Habib Awada

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Newly developed Ergonomic speed control hump/Dip designs are conducted. The numerical simulation for the driver-vehicle-hump dynamic system will be performed using computer software. The design problem for which the speed hump or dip should provide: (1) discomfort feeling to the driver if speed is over the specified limit, and (2) normal/good comfort level to the driver (and or other passengers) if the speed is within the limit. For comparison reasons, different vehicles suspension systems (active, semi-active and non-active suspension) are used in the simulation. The measuring of the acceptable range of vibration will be referenced to the British standard BS6841, ISO 2631/1 and the new ISO 2631/5. All these standards are related to human health and comfort level in terms of acceptable range of whole body vibration exposure.

Keywords: speed hump, speed dip, ergonomic design, human health, vehicle modeling

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Authors: Somayeh Akrami, Vali-Allah Mozaffarian, Habib Onsori

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The studied region in this research, watershed Kuhkamar river, is about 112.66 square kilometers, it is located between 45º 48' 9" to 45º 2' 20" N and 38º 34' 15" to 38º 40' 28" E. The gained results of the studies on flora combinations, proved 287 plant species in 190 genera and 51 families. Asteracea with 49 and Lamiaceae with 27 plant species are the major plant families. Among collected species one interesting plant was found and determined as a new record Anemone narcissiflora L. for flora of Iran. This plant is known as a complex species that shows intraspecific speciation and is classified into about 12 subspecies and 10 varieties in world. To identify the infraspecies taxons of this species, in addition to morphological characteristics, the use of appropriate molecular markers for the better isolation of the individuals were needed.

Keywords: Anemone narcissiflora, floristic Study, kuhkamar, molecular marker

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Authors: B. Chetti, W. A. Crosby

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The work described in this paper is an investigation of the static and dynamic characteristics of two-lobe journal bearings taking into consideration the thermal effects. A thermo-hydrodynamic solution of a finite two-lobe journal bearing is performed by solving the generalized form Reynolds equation with the energy equation, taking into consideration viscosity variation across the film thickness. The static and dynamic characteristics were numerically obtained. The results are evaluated for different values of viscosity-temperature coefficient and Peclet number. The results show that considering the thermal effects in the solution of the two-lobe journal bearing has a marked on the study of its stability.

Keywords: two-lobe bearing, thermal effect, static, dynamic characteristics

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Authors: Abdellatif Baba

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In order to facilitate medical images analysis by improving their quality and readability, we present in this paper a new dynamic band pass filter as a general and suitable operator for different types of medical images. Our objective is to enrich the details of any treated medical image to make it sufficiently clear enough to give an understood and simplified meaning even for unspecialized people in the medical domain.

Keywords: medical image enhancement, dynamic band pass filter, analysis improvement

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Authors: Héctor Rivera-Gómez, Eva Selene Hernández-Gress, Oscar Montaño-Arango, Jose Ramon Corona-Armenta

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This research studies the joint production, maintenance and subcontracting control policy for an unreliable deteriorating manufacturing system. Production activities are controlled by a derivation of the Hedging Point Policy, and given that the system is subject to deterioration, it reduces progressively its capacity to satisfy product demand. Multiple deterioration effects are considered, reflected mainly in the quality of the parts produced and the reliability of the machine. Subcontracting is available as support to satisfy product demand; also overhaul maintenance can be conducted to reduce the effects of deterioration. The main objective of the research is to determine simultaneously the production, maintenance and subcontracting rate which minimize the total incurred cost. A stochastic dynamic programming model is developed and solved through a simulation-based approach composed of statistical analysis and optimization with the response surface methodology. The obtained results highlight the strong interactions between production, deterioration and quality which justify the development of an integrated model. A numerical example and a sensitivity analysis are presented to validate our results.

Keywords: subcontracting, optimal control, deterioration, simulation, production planning

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Authors: Arijit Saha, Hassan Kassem, Leo Hoening

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Ongoing climate change demands the increasing use of renewable energies. Wind energy plays an important role in this context since it can be applied almost everywhere in the world. To reduce the costs of wind turbines and to make them more competitive, simulations are very important since experiments are often too costly if at all possible. The wind turbine on a vast open area experiences the turbulence generated due to the atmosphere, so it was of utmost interest from this research point of view to generate the turbulence through various Inlet Turbulence Generation methods like Precursor cyclic and Kaimal Spectrum Exponential Coherence (KSEC) in the computational simulation domain. To be able to validate computational fluid dynamic simulations of wind turbines with the experimental data, it is crucial to set up the conditions in the simulation as close to reality as possible. This present work, therefore, aims at investigating the turbulent inflow strategy and boundary conditions of KSEC and providing a comparative analysis alongside the Precursor cyclic method for Large Eddy Simulation within the context of wind energy applications. For the generation of the turbulent box through KSEC method, firstly, the constrained data were collected from an auxiliary channel flow, and later processing was performed with the open-source tool PyconTurb, whereas for the precursor cyclic, only the data from the auxiliary channel were sufficient. The functionality of these methods was studied through various statistical properties such as variance, turbulent intensity, etc with respect to different Bulk Reynolds numbers, and a conclusion was drawn on the feasibility of KSEC method. Furthermore, it was found necessary to verify the obtained data with DNS case setup for its applicability to use it as a real field CFD simulation.

Keywords: Inlet Turbulence Generation, CFD, precursor cyclic, KSEC, large Eddy simulation, PyconTurb

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Authors: Vaibhav Rana, Nicholas Balaresque

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The 3-cup anemometer is the most commonly used instrument for wind speed measurement and, consequently, for the wind resource assessment. Though the cup anemometer shows accurate measurement under quasi-static conditions, there is uncertainty in the measurement when subjected to field measurement. Sensitivity to the angle of attacks with respect to horizontal plane, dynamic response, and non-linear behavior in calibration due to friction. The presented work aimed to identify the sensitivity of anemometer to non-horizontal flow. The cup anemometer was investigated under low wind speed wind tunnel, first under the static flow direction changes and second under the dynamic direction changes, at a different angle of attacks, under the similar conditions of reference wind tunnel speeds. The cup anemometer response under both conditions was evaluated and compared. The results showed the anemometer under dynamic wind direction changes is highly sensitive compared to static conditions.

Keywords: wind energy, cup anemometer, directional sensitivity, dynamic behavior, wind tunnel

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Authors: G. Tamulevičius, A. Serackis, T. Sledevič, D. Navakauskas

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We consider the biggest challenge in speech recognition – noise reduction. Traditionally detected transient noise pulses are removed with the corrupted speech using pulse models. In this paper we propose to cope with the problem directly in Dynamic Time Warping domain. Bidirectional Dynamic Time Warping algorithm for the recognition of isolated words impacted by transient noise pulses is proposed. It uses simple transient noise pulse detector, employs bidirectional computation of dynamic time warping and directly manipulates with warping results. Experimental investigation with several alternative solutions confirms effectiveness of the proposed algorithm in the reduction of impact of noise on recognition process – 3.9% increase of the noisy speech recognition is achieved.

Keywords: transient noise pulses, noise reduction, dynamic time warping, speech recognition

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Authors: Juraj Camaj, Anna Dolinayova, Jana Lalinska, Miroslav Bariak

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Planning of infrastructure and processes in logistic center within the frame of various kinds of logistic hubs and technological activities in them represent quite complex problem. The main goal is to design appropriate layout, which enables to realize expected operation on the desired levels. The simulation software represents progressive contemporary experimental technique, which can support complex processes of infrastructure planning and all of activities on it. It means that simulation experiments, reflecting various planned infrastructure variants, investigate and verify their eligibilities in relation with corresponding expected operation. The inducted approach enables to make qualified decisions about infrastructure investments or measures, which derive benefit from simulation-based verifications. The paper represents simulation software for simulation infrastructural layout and technological activities in marshalling yard, intermodal terminal, warehouse and combination between them as the parts of logistic center.

Keywords: marshalling yard, intermodal terminal, warehouse, transport technology, simulation

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Authors: Kun-Peng Jin, Jin Liang, Ti-Jun Xiao

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In this work, we are concerned with the dynamic behaviors of solutions to some coupled systems with infinite memory, which consist of two partial differential equations where only one partial differential equation has damping. Such coupled systems are good mathematical models to describe the deformation and stress characteristics of some viscoelastic materials affected by temperature change, external forces, and other factors. By using the theory of operator semigroups, we give wellposedness results for the Cauchy problem for these coupled systems. Then, with the help of some auxiliary functions and lemmas, which are specially designed for overcoming difficulties in the proof, we show that the solutions of the coupled systems decay to zero in a strong way under a few basic conditions. The results in this dynamic analysis of coupled systems are generalizations of many existing results.

Keywords: dynamic analysis, coupled system, infinite memory, damping.

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Authors: Yasser Gaber, Mohamed Ismail, Serena Bisagni, Mohamad Takwa, Rajni Hatti-Kaul

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Enzymes are safe and selective catalysts. They skillfully catalyze chemical reactions; however, the native form is not usually suitable for industrial applications. Enzymes are therefore engineered by several techniques to meet the required catalytic task. Clopidogrel is recorded among the five best selling pharmaceutical in 2010 under the brand name Plavix. The commonly used route for production of the drug on an industrial scale is the synthesis of the racemic mixture followed by diastereomeric resolution to obtain the pure S isomer. The process consumes a lot of solvents and chemicals. We have evaluated a biocatalytic cleaner approach for asymmetric hydrolysis of racemic clopidogrel. Initial screening of a selected number of hydrolases showed only one enzyme EST to exhibit activity and selectivity towards the desired stereoisomer. As the crude EST is a mixture of several isoenzymes, a homology model of EST-1 was used in molecular dynamic simulations to study the interaction of the enzyme with R and S isomers of clopidogrel. Analysis of the geometric hindrances of the tetrahedral intermediates revealed a potential site for mutagenesis in order to improve the activity and the selectivity. Single point mutation showed dramatic increase in activity and inversion of the enantioselectivity (400 fold change in E value).

Keywords: biocatalysis, biotechnology, enzyme, protein engineering, molecular modeling

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Authors: N. Massoum, B. Bouazza

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In this paper, we have developed a numerical simulation model to describe the electrical properties of GaInP MESFET with submicron gate (Lg = 0.5 µm). This model takes into account the three-dimensional (3D) distribution of the load in the short channel and the law effect of mobility as a function of electric field. Simulation software based on a stochastic method such as Monte Carlo has been established. The results are discussed and compared with those of the experiment. The result suggests experimentally that, in a very small gate length in our devices (smaller than 40 nm), short-channel tunneling explains the degradation of transistor performance, which was previously enhanced by velocity overshoot.

Keywords: Monte Carlo simulation, transient electron transport, MESFET device, simulation software

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Authors: Milica Karadžić, Lidija Jevrić, Sanja Podunavac-Kuzmanović, Strahinja Kovačević, Anamarija Mandić, Aleksandar Oklješa, Andrea Nikolić, Marija Sakač, Katarina Penov Gaši

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Using chemometric approach, the relationships between the chromatographic lipophilicity and in silico molecular descriptors for twenty-nine selected steroid derivatives were studied. The chromatographic lipophilicity was predicted using artificial neural networks (ANNs) method. The most important in silico molecular descriptors were selected applying stepwise selection (SS) paired with partial least squares (PLS) method. Molecular descriptors with satisfactory variable importance in projection (VIP) values were selected for ANN modeling. The usefulness of generated models was confirmed by detailed statistical validation. High agreement between experimental and predicted values indicated that obtained models have good quality and high predictive ability. Global sensitivity analysis (GSA) confirmed the importance of each molecular descriptor used as an input variable. High-quality networks indicate a strong non-linear relationship between chromatographic lipophilicity and used in silico molecular descriptors. Applying selected molecular descriptors and generated ANNs the good prediction of chromatographic lipophilicity of the studied steroid derivatives can be obtained. This article is based upon work from COST Actions (CM1306 and CA15222), supported by COST (European Cooperation and Science and Technology).

Keywords: artificial neural networks, chemometrics, global sensitivity analysis, liquid chromatography, steroids

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Authors: Rauan Sakenov, Peter Bukovics, Peter Gaszler, Veronika Tokacs-Kollar, Beata Bugyi

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FH2 (formin homology-2) domains of several proteins, collectively known as formins, including DAAM, DAAM1 and mDia1, promote G-actin nucleation and elongation. FH2 domains of these formins exist as oligomers. Chain dimerization by ring structure formation serves as a structural basis for actin polymerization function of FH2 domain. Proper single chain configuration and specific interactions between its various regions are necessary for individual chains to form a dimer functional in G-actin nucleation and elongation. FH1 and WH2 domain-containing formins were shown to behave as intrinsically disordered proteins. Thus, the aim of this research was to study structural dynamics of FH2 domain of DAAM. To investigate structural features of FH2 domain of DAAM, molecular dynamics simulation of chain A of FH2 domain of DAAM solvated in water box in 50 mM NaCl was conducted at temperatures from 293.15 to 353.15K, with VMD 1.9.2, NAMD 2.14 and Amber Tools 21 using 2z6e and 1v9d PDB structures of DAAM was obtained on I-TASSER webserver. Calcium and ATP bound G-actin 3hbt PDB structure was used as a reference protein with well-described structural dynamics of denaturation. Topology and parameter information of CHARMM 2012 additive all-atom force fields for proteins, carbohydrate derivatives, water and ions were used in NAMD 2.14 and ff19SB force field for proteins in Amber Tools 21. The systems were energy minimized for the first 1000 steps, equilibrated and produced in NPT ensemble for 1ns using stochastic Langevin dynamics and the particle mesh Ewald method. Our root-mean square deviation (RMSD) analysis of molecular dynamics of chain A of FH2 domains of DAAM revealed similar insignificant changes of total molecular average RMSD values of FH2 domain of these formins at temperatures from 293.15 to 353.15K. In contrast, total molecular average RMSD values of G-actin showed considerable increase at 328K, which corresponds to the denaturation of G-actin molecule at this temperature and its transition from native, ordered, to denatured, disordered, state which is well-described in the literature. RMSD values of lasso and tail regions of chain A of FH2 domain of DAAM exhibited higher than total molecular average RMSD at temperatures from 293.15 to 353.15K. These regions are functional in intra- and interchain interactions and contain highly conserved tryptophan residues of lasso region, highly conserved GNYMN sequence of post region and amino acids of the shell of hydrophobic pocket of the salt bridge between Arg171 and Asp321, which are important for structural stability and ordered state of FH2 domain of DAAM and its functions in FH2 domain dimerization. In conclusion, higher than total molecular average RMSD values of lasso and post regions of chain A of FH2 domain of DAAM may explain disordered state of FH2 domain of DAAM at temperatures from 293.15 to 353.15K. Finally, absence of marked transition, in terms of significant changes in average molecular RMSD values between native and denatured states of FH2 domain of DAAM at temperatures from 293.15 to 353.15K, can make it possible to attribute these formins to the group of intrinsically disordered proteins rather than to the group of intrinsically ordered proteins such as G-actin.

Keywords: FH2 domain, DAAM, formins, molecular modelling, computational biophysics

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Authors: C. Patrascioiu, Cao Minh Ahn

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The paper presents the research evolution in the propylene – propane distillation process, especially for the distillation columns equipped with heat pump. The paper is structured in three parts: separation of the propylene-propane mixture, steady state process modeling, and quality control systems. The first part is dedicated to state of art of the two distillation processes. The second part continues the author’s researches of the steady state process modeling. There has been elaborated a software simulation instrument that may be used to dynamic simulation of the process and to design the quality control systems. The last part presents the research of the control systems, especially for quality control systems.

Keywords: absorption, distillation, heat pump, Unisim design

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Authors: Mahmoud A. Abdulhamid

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Poly(ether-ether-ketone) (PEEK) has received increased attention due to its outstanding performance in different membrane applications including gas and liquid separation. However, it suffers from a semi-crystalline morphology, bad solubility and low porosity. To fabricate membranes from PEEK, the usage of harsh acid such as sulfuric acid is essential, regardless its hazardous properties. In this work, we report the molecular design of poly(ether-ether-ketones) (iPEEKs) with intrinsic porosity character, by incorporating kinked units into PEEK backbone such as spirobisindane, Tröger's base, and triptycene. The porous polymers were used to fabricate stable membranes for organic solvent nanofiltration application. To better understand the mechanism, we conducted molecular dynamics simulations to evaluate the possible interactions between the polymers and the solvents. Notable enhancement in separation performance was observed confirming the importance of molecular engineering of high-performance polymers. The iPEEKs demonstrated good solubility in polar aprotic solvents, a high surface area of 205–250 m² g⁻¹, and excellent thermal stability. Mechanically flexible nanofiltration membranes were prepared from N-methyl-2-pyrrolidone dope solution at iPEEK concentrations of 19–35 wt%. The molecular weight cutoff of the membranes was fine-tuned in the range of 450–845 g mol⁻¹ displaying 2–6 fold higher permeance (3.57–11.09 L m⁻² h⁻¹ bar⁻¹) than previous reports. The long-term stabilities were demonstrated by a 7 day continuous cross-flow filtration.

Keywords: molecular engineering, polymer synthesis, membrane fabrication, liquid separation

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Authors: O. Hinrichs, H. Franz, G. Reiter

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Electron guns have a key function in a series of thermal processes, like EB (electron beam) melting, evaporation or welding. These techniques need a high-intensity continuous electron beam that defocuses itself due to high space charge forces. A proper beam transport throughout the magnetic focusing system can be ensured by a space charge compensation via residual gas ions. The different pressure stages in the EB gun cause various degrees of compensation. A numerical model was installed to simulate realistic charge distributions within the beam by using CST-Particle Studio code. We will present current status of beam dynamic simulations. This contribution will focus on the creation of space charge ions and their influence on beam and gun components. Furthermore, the beam transport in the gun will be shown for different beam parameters. The electron source allows to produce beams with currents of 3 A to 15 A and energies of 40 keV to 45 keV.

Keywords: beam dynamic simulation, space charge compensation, thermionic electron source, EB melting, EB thermal processing

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Authors: Yaowen Sheng, Jiuxian Liu

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In order to analyze the pedestrian bridge dynamic characteristics and degree of comfortability, the finite element method and live load time history method is used to calculate the dynamic response of the bridge. The example bridge’s dynamic characteristics and degree of human comfortability need to be analyzed. The project background is a three-way intersection. The intersection has three side blocks. An intersection bridge is designed to help people cross the streets. The finite element model of the bridge is established by the Midas/Civil software, and the analysis of the model is done. The strength, stiffness, and stability checks are also completed. Apart from the static analysis of the bridge, the dynamic analysis of the bridge is also completed to avoid the problems resulted from vibrations. The results show that the pedestrian bridge has different dynamic characteristics compared to other normal bridges. The degree of human comfortability satisfies the requirements of Chinese and British specifications. The live load time history method can be used to calculate the dynamic response of the bridge.

Keywords: pedestrian bridge, steel box girder, human-induced vibration, finite element analysis, degree of human comfortability

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Authors: M. Salih Taci, N. Tayebi, I. Bozkır

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This paper investigates the operation of a sinusoidal supplied autotransformer on the different states of magnetic polarity of primary and secondary terminals for four different step-up and step-down analytical conditions. In this paper, a new analytical modeling and equations for dot-marked and polarity-based step-up and step-down autotransformer are presented. These models are validated by the simulation of current and voltage waveforms for each state. PSpice environment was used for simulation.

Keywords: autotransformer modeling, autotransformer simulation, step-up autotransformer, step-down autotransformer, polarity

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Authors: Hongshan Guo

Abstract:

Ground-source heat pumps provide stable and reliable heating and cooling when designed properly. The confounding effect of the borehole depth for a GSHP system, however, is rarely taken into account for any optimization: the determination of the borehole depth usually comes prior to the selection of corresponding system components and thereafter any optimization of the GSHP system. The depth of the borehole is important to any GSHP system because the shallower the borehole, the larger the fluctuation of temperature of the near-borehole soil temperature. This could lead to fluctuations of the coefficient of performance (COP) for the GSHP system in the long term when the heating/cooling demand is large. Yet the deeper the boreholes are drilled, the more the drilling cost and the operational expenses for the circulation. A controller that reads different building load profiles, optimizing for the smallest costs and temperature fluctuation at the borehole wall, eventually providing borehole depth as the output is developed. Due to the nature of the nonlinear dynamic nature of the GSHP system, it was found that between conventional optimal controller problem and model predictive control problem, the latter was found to be more feasible due to a possible history of both the trajectory during the iteration as well as the final output could be computed and compared against. Aside from a few scenarios of different weighting factors, the resulting system costs were verified with literature and reports and were found to be relatively accurate, while the temperature fluctuation at the borehole wall was also found to be within acceptable range. It was therefore determined that the MPC is adequate to optimize for the investment as well as the system performance for various outputs.

Keywords: geothermal borehole, MPC, dynamic modeling, simulation

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