Search results for: molecular dynamics simulation.

Authors: Bright Chukwunwike Uzuegbunam, Wojciech Paslawski, Hans Agren, Christer Halldin, Wolfgang Weber, Markus Luster, Thomas Arzberger, Behrooz Hooshyar Yousefi

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There is a need to develop a PET tracer that will enable to diagnosis and track the progression of Alpha-synucleinopathies (Parkinson’s disease [PD], dementia with Lewy bodies [DLB], multiple system atrophy [MSA]) in living subjects over time. Alpha-synuclein aggregates (a-syn), which are present in all the stages of disease progression, for instance, in PD, are a suitable target for in vivo PET imaging. For this reason, we have developed some promising a-syn tracers based on a disarylbisthiazole (DABTA) scaffold. The precursors are synthesized via a modified Hantzsch thiazole synthesis. The precursors were then radiolabeled via one- or two-step radiofluorination methods. The ligands were initially screened using a combination of molecular dynamics and quantum/molecular mechanics approaches in order to calculate the binding affinity to a-syn (in silico binding experiments). Experimental in vitro binding assays were also performed. The ligands were further screened in other experiments such as log D, in vitro plasma protein binding & plasma stability, biodistribution & brain metabolite analyses in healthy mice. Radiochemical yields were up to 30% - 72% in some cases. Molecular docking revealed possible binding sites in a-syn and also the free energy of binding to those sites (-28.9 - -66.9 kcal/mol), which correlated to the high binding affinity of the DABTAs to a-syn (Ki as low as 0.5 nM) and selectivity (> 100-fold) over Aβ and tau, which usually co-exist with a-synin some pathologies. The log D values range from 2.88 - 2.34, which correlated with free-protein fraction of 0.28% - 0.5%. Biodistribution experiments revealed that the tracers are taken up (5.6 %ID/g - 7.3 %ID/g) in the brain at 5 min (post-injection) p.i., and cleared out (values as low as 0.39 %ID/g were obtained at 120 min p.i. Analyses of the mice brain 20 min p.i. Revealed almost no radiometabolites in the brain in most cases. It can be concluded that in silico study presents a new venue for the rational development of radioligands with suitable features. The results obtained so far are promising and encourage us to further validate the DABTAs in autoradiography, immunohistochemistry, and in vivo imaging in non-human primates and humans.

Keywords: alpha-synuclein aggregates, alpha-synucleinopathies, PET imaging, tracer development

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Authors: Ishiyaku Abdulkadir, Satish Kumar J

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Land Productivity is a measure of the greenness of above-ground biomass in health and potential gain and is not related to agricultural productivity. Monitoring land productivity dynamics is essential to identify, especially when and where the trend is characterized degraded for mitigation measures. This research aims to monitor the land productivity trend of Gombe State between 2001 and 2015. QGIS was used to compute NDVI from AVHRR/MODIS datasets in a cloud-based method. The result appears that land area with improving productivity account for 773sq.km with 4.31%, stable productivity traced to 4,195.6 sq.km with 23.40%, stable but stressed productivity represent 18.7sq.km account for 0.10%, early sign of decline productivity occupied 5203.1sq.km with 29%, declining productivity account for 7019.7sq.km, represent 39.2%, water bodies occupied 718.7sq.km traced to 4% of the state’s area.

Keywords: above-ground biomass, dynamics, land productivity, man-environment relationship

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Authors: Haowen Xi

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We propose and solve exactly a class of non-linear generalization of the Black-Scholes process of stochastic differential equations describing price bubble and crashes dynamics. As a result of nonlinear positive feedback, the faster-than-exponential price positive growth (bubble forming) and negative price growth (crash forming) are found to be the power-law finite-time singularity in which bubbles and crashes price formation ending at finite critical time tc. While most literature on the market bubble and crash process focuses on the nonlinear positive feedback mechanism aspect, very few studies concern the noise level on the same process. The present work adds to the market bubble and crashes literature by studying the external sources noise influence on the critical time tc of the bubble forming and crashes forming. Two main results will be discussed: (1) the analytical expression of expected value of the critical time is found and unexpected critical slowing down due to the coupling external noise is predicted; (2) numerical simulations of the nonlinear stochastic equation is presented, and the probability distribution of Prob(tc) is found to be the inverse gamma function.

Keywords: bubble, crash, finite-time-singular, numerical simulation, price dynamics, stochastic differential equations

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Authors: Jiří Barta, Oldřich Svoboda

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This article deals with the issue of practical training of the management staff during emergency events in the frame of critical infrastructure. Critical infrastructure represents one of the possible targets of destructive activities as well as operational accidents and incidents which can seriously influence the functioning of the system of ensuring the basic needs of the inhabitants. Therefore, protection of critical infrastructure and training of the staff in dealing with emergencies becomes a broadly discussed topic. Nowadays, the market offers a wide range of simulation tools which proclaim that they are suitable for practical training of management staff and completing their tasks. Another group of programs declares that they are not primarily designed for this type of simulations. However, after some minor adaptations, for example by adding or changing users‘ roles, they are able to fulfil the needs of practical training as well as the process of emergency simulation. This paper characterises and selects simulators and programs for simulating emergency events.

Keywords: computer simulation, Symos´97, simulation software, harmful substances, Konstruktivní simulace, SIMEX

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Authors: Ehsan Gholamalizadeh, Jae Dong Chung

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Solar chimney power plant is a feasible solar thermal system which produces electricity from the Sun. The objective of this study is to investigate buoyancy-driven flow and heat transfer through a built pilot solar chimney system called 'Kerman Project'. The system has a chimney with the height and diameter of 60 m and 3 m, respectively, and the average radius of its solar collector is about 20 m, and also its average collector height is about 2 m. A three-dimensional simulation was conducted to analyze the system, using computational fluid dynamics (CFD). In this model, radiative transfer equation was solved using the discrete ordinates (DO) radiation model taking into account a non-gray radiation behavior. In order to modelling solar irradiation from the sun’s rays, the solar ray tracing algorithm was coupled to the computation via a source term in the energy equation. The model was validated with comparing to the experimental data of the Manzanares prototype and also the performance of the built pilot system. Then, based on the numerical simulations, velocity and temperature distributions through the system, the temperature profile of the ground surface and the system performance were presented. The analysis accurately shows the flow and heat transfer characteristics through the pilot system and predicts its performance.

Keywords: buoyancy-driven flow, computational fluid dynamics, heat transfer, renewable energy, solar chimney power plant

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Authors: Raneem Osama Salem, Ayesha Nuzhat, Fatimah Nasser Al Shehri, Nasser Al Hamdan

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Background: Recently, most medical schools around the globe are using simulation for teaching and assessing students’ clinical skills and competence. There are many obstacles that could face students and faculty when simulation sessions are introduced into undergraduate curriculum. Objective: The aim of this study is to obtain the opinion of undergraduate medical students and our faculty regarding the role of simulation in undergraduate curriculum, the simulation modalities used, and perceived barriers in implementing stimulation sessions. Methods: To address the role of simulation, modalities used, and perceived challenges to implementation of simulation sessions, a self-administered pilot tested questionnaire with 18 items using a 5 point Likert scale was distributed. Participants included undergraduate male medical students (n=125) and female students (n=70) as well as the faculty members (n=14). Result: Various learning outcomes are achieved and improved through the technology enhanced simulation sessions such as communication skills, diagnostic skills, procedural skills, self-confidence, and integration of basic and clinical sciences. The use of high fidelity simulators, simulated patients and task trainers was more desirable by our students and faculty for teaching and learning as well as an evaluation tool. According to most of the students,' institutional support in terms of resources, staff and duration of sessions was adequate. However, motivation to participate in the sessions and provision of adequate feedback by the staff was a constraint. Conclusion: The use of simulation laboratory is of great benefit to the students and a great teaching tool for the staff to ensure students learning of the various skills.

Keywords: simulators, medical students, skills, simulated patients, performance, challenges, skill laboratory

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Authors: Koo-Yeon Kim, Eun-Hye Kim, Tae-Il Son

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Epidermal Growth Factor (EGF, Mw=6,045) has been reported to have high efficiency of wound repair and anti-wrinkle effect. However, the half-life of EGF in the body is too short to exert the biological activity effectively when applied in free form. Growth Factors can be stabilized by immobilization with carbohydrates from thermal and proteolytic degradation. Low molecular weight chitosan (LMCS) and its derivate prepared by hydrogen peroxide has high solubility. LM6A6DC was successfully prepared as a reactive carbohydrate for the stabilization of EGF by the reactions of LMCS with alkalization, tosylation, azidation and reduction. The structure of LM6A6DC was confirmed by FT-IR, 1H NMR and elementary analysis. For enhancing the stability of free EGF, EGF was attached with LM6A6DC by using water-soluble carbodiimide. EGF-LM6A6DC conjugates did not show any cytotoxicity on the Normal Human Dermal Fibroblast(NHDF) 3T3 proliferation at least under 100 ㎍/㎖. In the result, it was considered that LM6A6DC is suitable to immobilize of growth factor.

Keywords: epidermal growth factor (EGF), low-molecular-weight chitosan, immobilization

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Authors: Hakiki Kheira, Belhamiti Omar

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In this paper, we propose a new compartmental fractional order model for the simulation of epidemic obesity dynamics. Using the Legendre wavelet method combined with the decoupling and quasi-linearization technique, we demonstrate the validity and applicability of our model. We also present some fractional differential illustrative examples to demonstrate the applicability and efficiency of the method. The fractional derivative is described in the Caputo sense.

Keywords: Caputo derivative, epidemiology, Legendre wavelet method, obesity

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Authors: Josip Vasilj, Petar Sarajcev, Damir Jakus

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One of the major difficulties introduced with wind power penetration is the inherent uncertainty in production originating from uncertain wind conditions. This uncertainty impacts many different aspects of power system operation, especially the balancing power requirements. For this reason, in power system development planing, it is necessary to evaluate the potential uncertainty in future wind power generation. For this purpose, simulation models are required, reproducing the performance of wind power forecasts. This paper presents a wind power forecast error simulation models which are based on the stochastic process simulation. Proposed models capture the most important statistical parameters recognized in wind power forecast error time series. Furthermore, two distinct models are presented based on data availability. First model uses wind speed measurements on potential or existing wind power plant locations, while the seconds model uses statistical distribution of wind speeds.

Keywords: wind power, uncertainty, stochastic process, Monte Carlo simulation

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Authors: Gabriel Wainer

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Modeling and Simulation methods have been used to better analyze the behavior of complex physical systems, and it is now common to use simulation as a part of the scientific and technological discovery process. M&S advanced thanks to the improvements in computer technology, which, in many cases, resulted in the development of simulation software using ad-hoc techniques. Formal M&S appeared in order to try to improve the development task of very complex simulation systems. Some of these techniques proved to be successful in providing a sound base for the development of discrete-event simulation models, improving the ease of model definition and enhancing the application development tasks; reducing costs and favoring reuse. The DEVS formalism is one of these techniques, which proved to be successful in providing means for modeling while reducing development complexity and costs. DEVS model development is based on a sound theoretical framework. The independence of M&S tasks made possible to run DEVS models on different environments (personal computers, parallel computers, real-time equipment, and distributed simulators) and middleware. We will present a historical perspective of discrete-event M&S methodologies, showing different modeling techniques. We will introduce DEVS origins and general ideas, and compare it with some of these techniques. We will then show the current status of DEVS M&S, and we will discuss a technological perspective to solve current M&S problems (including real-time simulation, interoperability, and model-centered development techniques). We will show some examples of the current use of DEVS, including applications in different fields. We will finally show current open topics in the area, which include advanced methods for centralized, parallel or distributed simulation, the need for real-time modeling techniques, and our view in these fields.

Keywords: modeling and simulation, discrete-event simulation, hybrid systems modeling, parallel and distributed simulation

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Authors: T. Godwin

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A call-taxi system is a type of taxi service where a taxi could be requested through a phone call or mobile app. A schematic functioning of a call-taxi system is modeled using Petri net, which provides the necessary conditions for a taxi to be assigned by a dispatcher to pick a customer as well as the conditions for the taxi to be released by the customer. A Petri net is a graphical modeling tool used to understand sequences, concurrences, and confluences of activities in the working of discrete event systems. It uses tokens on a directed bipartite multi-graph to simulate the activities of a system. The Petri net model is translated into a simulation model and a call-taxi system is simulated. The simulation model helps in evaluating the operation of a call-taxi system based on the fleet size as well as the operating policies for call-taxi assignment and empty call-taxi repositioning. The developed Petri net based simulation model can be used to decide the fleet size as well as the call-taxi assignment policies for a call-taxi system.

Keywords: call-taxi, discrete event system, petri net, simulation modeling

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Authors: D. S. Malatesh, K. J. Ananda, C. Ansar Kamran, K. Ganesh Udupa

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Dirofilaria repens is a mosquito-borne filarioid nematode of dogs and other carnivores and accidentally affects humans. D. repens is reported in many countries, including India. Subcutaneous dirofilariosis caused by D. repens is a zoonotic disease, widely distributed throughout Europe, Asia, and Africa, with higher prevalence reported in dogs from Sri Lanka (30-60%), Iran (61%) and Italy (21-25%). Dirofilariasis in dogs was diagnosed by detection of microfilariae in blood. Identification of different Dirofilaria species was done by using molecular methods like polymerase chain reaction (PCR). Even though many researchers reported molecular evidence of D. repens across India, to our best knowledge there is no data available on molecular diagnosis of D. repens in dogs and its zoonotic implication in Karnataka state a southern state in India. The aim of the present study was to identify the Dirofilaria species occurring in dogs from Karnataka, India. Out of 310 samples screened for the presence of microfilariae using traditional diagnostic methods, 99 (31.93%) were positive for the presence of microfilariae. Based on the morphometry, the microfilariae were identified as D. repens. For confirmation of species, the samples were subjected to PCR using pan filarial primers (DIDR-F1, DIDR-R1) for amplification of internal transcribed spacer region 2 (ITS2) of the ribosomal DNA. The PCR product of 484 base pairs on agarose gel was indicative of D. repens. Hence, a single PCR reaction using pan filarial primers can be used to differentiate filarial species found in dogs. The present study confirms that dirofilarial species occurring in dogs from Karnataka is D. repens and further sequencing studies are needed for genotypic characterization of D. repens.

Keywords: Dirofilaria repens, molecular characterization, polymerase chain reaction, Karnataka, India

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Authors: Amina Bouhaouche, Zineb Kaoua, Lila Lahreche, Sid Ali Kaoua, Kamel Daoud

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The objective of this study is to present a novel approach for analyzing the solid dispersion and mixing performance by a numerical simulation method using solid works software of a monodisperse particles for a large span of time reached 20 minutes. To assure the viability of a numerical simulation, an experimental study of a binary mixture of monodiperse particles taken as free flowing material in a V blender was developed on the basis of relative standard deviation curves, and the arrangement of the particles in the vessel. The experimental results were discussed and compared to the numerical simulation results.

Keywords: non-cohesive material, solid mixing, solid works, v-blender

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Authors: Shoaib Yousaf

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The main purpose of this research is to the empirical investigation of the bullwhip effect under sensitivity analysis in the two-tier supply chain. The simulation modeling technique has been applied in this research as a research methodology to see the sensitivity analysis of the bullwhip effect in the rice industry of Pakistan. The research comprises two case studies that have been chosen as a sample. The results of this research have confirmed that reduction in production delay reduces the bullwhip effect, which conforms to the time compressing paradigm and the significance of the reduction in production delay to lessen demand amplification. The result of this research also indicates that by increasing the value of time to adjust inventory decreases the bullwhip effect. Furthermore, by decreasing the value of alpha increases the damping effect of the exponential smoother, it is not surprising that it also reduces the bullwhip effect. Moreover, by reducing the value of time to work in progress also reduces the bullwhip effect. This research will help practitioners and operation managers to reduces the major costs of their products in three ways. They can reduce their i) inventory levels, ii) better utilize their capacity and iii) improve their forecasting techniques. However, this study is based on two tier supply chain, while in reality the supply chain has got many tiers. Hence, future work will be extended across more than two-tier supply chains.

Keywords: bullwhip effect, rice industry, supply chain dynamics, simulation, sensitivity analysis

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Authors: Eric Wilson Santos Cabral, Marta Monteiro Da Costa Cruz, Fabio Luis Maciel Machado, Henrique Andrade, Rodrigo Pirola Pestana, Vivian Andrea Parreira

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The large variation in the price of diesel in Brazil directly affects the variable cost of companies operating in the transportation sector. In rail transport, the great challenge is to overcome the annual budget, cargo and ore transported with cost reduction in relation to previous years, becoming more efficient every year. Some effective measures are necessary to achieve the reduction of the liter ratio consumed by KTKB (Gross Ton per Kilometer multiplied by thousand). This acronym represents the indicator of energy efficiency of some railroads in the world. This study is divided into two parts: the first, to identify using statistical tools, part of the controlled variables in the railways, which have a correlation with the energy efficiency indicator, seeking to aid decision-making. The second, with the use of the train dynamics simulator, within scenarios defined in the operational reality of a railroad, seeks to optimize the train formations and the train stop model for the change of train drivers. With the completion of the study, companies in the rail sector are expected to be able to reduce some of their transportation costs.

Keywords: railway transport, railway simulation, energy efficiency, fuel consumption

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Authors: Boda Sreenivas, Lyathakula Ravindranath, Kanugula Srishailam, Byru Venkatram Reddy

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Extensive research into the optimized structure and molecular properties of 3-Flouro-2-methylbenzoicacid(FMB), 3-Chloro-2-methoxybenzoicacid (CMB), and 3-Bromo-2-methylbenzoicacid (BMB) was carried out using FT-IR, FT-Raman and UV-Visible spectra, as well as theoretically using the DFT approach with B3LYPfunctional in conjunction with 6-311++G(d,p) basis set. The optimized structure was determined by evaluating torsional scans about free rotation bonds. Structure parameters, harmonic vibrational frequencies, potential energy distribution(PED), and infrared and Raman intensities were computed. The computational results from the DFT approach, such asFT-IR, FT-Raman, and UV-Visible spectra, were compared with the experimental results and found good agreement. Observed and calculated frequencies agreed with an rms error of 8.42, 6.60, and 6.95 cm-1 for FMB, CMB, and BMB, respectively. Unambiguous vibrational assignments were made for all fundamentals using PED and eigenvectors. The electronic HOMO-LUMO, H-bonding, and strong conjugative interactions across different molecular entities are discussed using experimental and simulated Ultraviolet-Visible spectra. The title molecules' molecular properties such as dipole moment, mean polarizability, and first-order hyperpolarizability, were calculated to study their non-linear optical (NLO) behavior. The chemical reactivity descriptors and mapped electrostatic surface potential (MESP) were also evaluated. Natural bond orbital (NBO) analysis was used to examine the stability of molecules resulting from hyperconjugative interactions and charge delocalization.

Keywords: ftir/raman spectra, DFT, NLO, homo-lumo, NBO, halogenated benzoic acids

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Authors: N. Guo, C. Xu, Z. C. Yang

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In order to ensure the high reliability of an aircraft, the accurate structural dynamics analysis has become an indispensable part in the design of an aircraft structure. Therefore, the structural finite element model which can be used to accurately calculate the structural dynamics and their transfer relations is the prerequisite in structural dynamic design. A dynamic finite element model updating method is presented to correct the uncertain parameters of the finite element model of a structure using measured modal parameters. The coordinate modal assurance criterion is used to evaluate the correlation level at each coordinate over the experimental and the analytical mode shapes. Then, the weighted summation of the natural frequency residual and the coordinate modal assurance criterion residual is used as the objective function. Moreover, the hybrid pattern search (HPS) optimization technique, which synthesizes the advantages of pattern search (PS) optimization technique and genetic algorithm (GA), is introduced to solve the dynamic FE model updating problem. A numerical simulation and a model updating experiment for GARTEUR aircraft model are performed to validate the feasibility and effectiveness of the present dynamic model updating method, respectively. The updated results show that the proposed method can be successfully used to modify the incorrect parameters with good robustness.

Keywords: model updating, modal parameter, coordinate modal assurance criterion, hybrid genetic/pattern search

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Authors: Abdallah H. Ramini, Alwathiqbellah I. Ibrahim, Mohammad I. Younis

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We investigate experimentally and theoretically the dynamics of a capacitive resonator under mixed frequency excitation of two AC harmonic signals. The resonator is composed of a proof mass suspended by two cantilever beams. Experimental measurements are conducted using a laser Doppler Vibrometer to reveal the interesting dynamics of the system when subjected to two-source excitation. A nonlinear single-degree-of-freedom model is used for the theoretical investigation. The results reveal combination resonances of additive and subtractive type, which are shown to be promising to increase the bandwidth of the resonator near primary resonance frequency. Our results also demonstrate the ability to shift the combination resonances to much lower or much higher frequency ranges. We also demonstrate the dynamic pull-in instability under mixed frequency excitation.

Keywords: electrostatically actuated resonator, multi-frequency excitation, nonlinear dynamics, AC harmonic signals

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Authors: Roberta Gentry

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The presentation will begin with a brief literature review of the use of computer simulation in teacher education programs. This information will be summarized. Additionally, based on the literature review, advantages and disadvantages of using computer simulation in higher education will be shared. Finally, a study in which computer simulations software was used with 50 initial licensure teacher candidates in both an introductory course and a behavior management course will be shared. Candidates reflected on their experiences with using computer simulation. The instructor of the course will also share lessons learned.

Keywords: simulations, teacher education, teacher preparation, educational research

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Authors: Wheyming Tina Song, Chi-Hao Hong, Peisyuan Lin

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An important performance measure for stochastic manufacturing networks is the system reliability, defined as the probability that the production output meets or exceeds a specified demand. The system parameters include the capacity of each workstation and numbers of the conforming parts produced in each workstation. We establish that eighteen archival publications, containing twenty-one examples, provide incorrect values of the system reliability. The author recently published the Song Rule, which provides the correct analytical system-reliability value; it is, however, computationally inefficient for large networks. In this paper, we use Monte Carlo simulation (implemented in C and Flexsim) to provide estimates for the above-mentioned twenty-one examples. The simulation estimates are consistent with the analytical solution for small networks but is computationally efficient for large networks. We argue here for three advantages of Monte Carlo simulation: (1) understanding stochastic systems, (2) validating analytical results, and (3) providing estimates even when analytical and numerical approaches are overly expensive in computation. Monte Carlo simulation could have detected the published analysis errors.

Keywords: Monte Carlo simulation, analytical results, leading digit rule, standard error

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Authors: Jesus Ruano, Asensi Oliva

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The hydrodynamic field generated by a jet expansion is computed via three dimensional compressible Large Eddy Simulation (LES). Finite Volume Method (FVM) will be the discretization used during this simulation as well as hybrid schemes based on Kinetic Energy Preserving (KEP) schemes and up-winding Godunov based schemes with instabilities detectors. Velocity and pressure fields will be stored at different surfaces near the jet, but far enough to enclose all the fluctuations, in order to use them as input for the acoustic solver. The acoustic field is obtained in the far-field region at several locations by means of a hybrid method based on Ffowcs-Williams and Hawkings (FWH) equation. This equation will be formulated in the spectral domain, via Fourier Transform of the acoustic sources, which are modeled from the results of the initial simulation. The obtained results will allow the study of the broadband noise generated as well as sound directivities.

Keywords: far-field noise, Ffowcs-Williams and Hawkings, finite volume method, large eddy simulation, jet noise

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Authors: Mohsen Solimani Babarsad, Payam Taheri

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Numerical results of vertical slot fishways with and without cylinders study are presented. The simulated results and the measured data in the fishways are compared to validate the application of the model. This investigation is made using FLUENT V.6.3, a Computational Fluid Dynamics solver. Advantages of using these types of numerical tools are the possibility of avoiding the St.-Venant equations’ limitations, and turbulence can be modeled by means of different models such as the k-ε model. In general, the present study has demonstrated that the CFD model could be useful for analysis and design of vertical slot fishways with cylinders.

Keywords: slot Fish-way, CFD, k-ε model, St.-Venant equations’

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Authors: J. D. Martínez-Vargas, C. Castro-Hoyos, G. Castellanos-Dominguez

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In this work, we propose a novel approach for measuring the stationarity level of a multichannel time-series. This measure is based on a stationarity definition over time-varying spectrum, and it is aimed to quantify the relation between local stationarity (single-channel) and global dynamic behavior (multichannel dynamics). To assess the proposed approach validity, we use a well known EEG-BCI database, that was constructed for separate between motor/imagery tasks. Thus, based on the statement that imagination of movements implies an increase on the EEG dynamics, we use as discriminant features the proposed measure computed over an estimation of the non-stationary components of input time-series. As measure of separability we use a t-student test, and the obtained results evidence that such measure is able to accurately detect the brain areas projected on the scalp where motor tasks are realized.

Keywords: stationary measure, entropy, sub-space projection, multichannel dynamics

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Authors: Melvin Ballera, Aldrich Olivar, Mary Soriano

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Digital computers nowadays must be able to have a utility that is capable of generating random numbers. Usually, computer-generated random numbers are not random given predefined values such as starting point and end points, making the sequence almost predictable. There are many applications of random numbers such business simulation, manufacturing, services domain, entertainment sector and other equally areas making worthwhile to design a unique method and to allow unpredictable random numbers. Applying stochastic simulation using linear congruential algorithm, it shows that as it increases the numbers of the seed and range the number randomly produced or selected by the computer becomes unique. If this implemented in an environment where random numbers are very much needed, the reliability of the random number is guaranteed.

Keywords: stochastic simulation, random numbers, linear congruential algorithm, pseudorandomness

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Authors: Mahdi Asghari

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The cavitation phenomenon is the formation and production of micro-bubbles and eventually the bursting of the micro-bubbles inside the liquid fluid, which results in localized high pressure and temperature, causing physical and chemical fluid changes. This pressure and temperature are predicted to be 2000 atmospheres and 5000 °C, respectively. As a result of small bubbles bursting from this process, temperature and pressure increase momentarily and locally, so that the intensity and magnitude of these temperatures and pressures provide the energy needed to break the molecular bonds of heavy compounds such as fuel oil. In this paper, we study the theory of cavitation and the methods of cavitation production by acoustic and hydrodynamic methods and the necessary mechanical equipment and reactors for industrial application of the hydrodynamic cavitation method to break down the molecular bonds of the fuel oil and convert it into useful and economical products.

Keywords: Cavitation, Hydrodynamic Cavitation, Cavitation Reactor, Fuel Oil

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Authors: Yao Jie, Yeo Khoon Seng

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In recent decades, flapping wing aerodynamics has attracted great interest. Understanding the physics of biological flyers such as birds and insects can help improve the performance of micro air vehicles. The present research focuses on the aerodynamics of insect-like flapping wing flight with the approach of numerical computation. Insect model of hawkmoth is adopted in the numerical study with rigid wing assumption currently. The numerical model integrates the computational fluid dynamics of the flow and active control of wing kinematics to achieve stable flight. The computation grid is a hybrid consisting of background Cartesian nodes and clouds of mesh-free grids around immersed boundaries. The generalized finite difference method is used in conjunction with single value decomposition (SVD-GFD) in computational fluid dynamics solver to study the dynamics of a free hovering hummingbird hawkmoth. The longitudinal dynamics of the hovering flight is governed by three control parameters, i.e., wing plane angle, mean positional angle and wing beating frequency. In present work, a PID controller works out the appropriate control parameters with the insect motion as input. The controller is adjusted to acquire desired maneuvering of the insect flight. The numerical scheme in present study is proven to be accurate and stable to simulate the flight of the hummingbird hawkmoth, which has relatively high Reynolds number. The PID controller is responsive to provide feedback to the wing kinematics during the hovering flight. The simulated hovering flight agrees well with the real insect flight. The present numerical study offers a promising route to investigate the free flight aerodynamics of insects, which could overcome some of the limitations of experiments.

Keywords: aerodynamics, flight control, computational fluid dynamics (CFD), flapping-wing flight

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Authors: Bakhtishod Matmuratov, Sakhiba Madraximova, Rakhmat Esanov, Alimjan Matchanov

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Studies have been performed to obtain complexes of glycyrrhizic acid and kinetins in a 2:1 ratio. The complex of glycyrrhizic acid and kinetins in a 2:1 ratio was considered evidence of the formation of a molecular complex by determining the molecular masses using chromato-mass spectroscopy and analyzing the IR spectra.

Keywords: monoammonium salt of glycyrrhizic acid, glycyrrhizic acid, supramolecular complex, isomolar series, IR spectroscopy

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Authors: Ali Mustafa Elshawesh, Mohamed Abdulali

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The paper presents an approach to dimension circuit switched networks and find the relationship between the parameters of the circuit switched networks on the condition of specific probability of call blocking. Our work is creating a Simulation code based on Erlang (B) formula to draw graphs which show two curves for each graph; one of simulation and the other of calculated. These curves represent the relationships between average number of calls and average call duration with the probability of call blocking. This simulation code facilitates to select the appropriate parameters for circuit switched networks.

Keywords: Erlang B formula, call blocking, telephone system dimension, Markov model, link capacity

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Authors: M. Shahina, K. Fakruddin, C. M. Subhan, S. Rangappa

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In this work, two mixtures with equal concentrations of 1) 4ꞌ-(6-(4-(pentylamino) methyl)-3-hydroxyphenoxy) hexyloxy) biphenyl-4-carbonitrile+-4-((4-(hexyloxy) benzylidene) amino) phenyl 4-butoxy benzoate and 2) 4ꞌ - (6-(4-(hexylamino) methyl)-3-hydroxyphenoxy) hexyloxy) biphenyl-4-carbonitrile+-4-((4-(octyloxy) benzylidene) amino) phenyl 4-butoxy benzoate, have been prepared. The transition temperature and optical texture are observed by using thermal microscopy. Density and birefringence studies are carried out on the above liquid crystalline mixtures. Using density and refractive indices data, the molecular polarizabilities are evaluated by using well-known Vuks and Neugebauer models. The molecular polarizability is also evaluated theoretically by Lippincott δ function model. The results reveal that the polarizability values are same in both experimental and theoretical methods.

Keywords: liquid crystals, optical textures, transition temperature, birefringence, polarizability

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Authors: Noureddine Benharkat, Abdelkader Chouaih, Nourdine Boukabcha

Abstract:

A thiourea derivative compound was synthesized and subjected to structural analysis using single-crystal X-ray diffraction (XRD). The crystallographic data unveiled its crystallization in the P21/c space group within the monoclinic system. Examination of the dihedral angles indicated a notable non-planar structure. To support and interpret these resulats, density functional theory (DFT) calculations were conducted utilizing the B3LYP functional along with a 6–311 G (d, p) basis set. Additionally, to assess the contribution of intermolecular interactions, Hirshfeld surface analysis and 2D fingerprint plots were employed. Various types of interactions, whether weak intramolecular or intermolecular, within a molecule can significantly impact its stability. The distinctive signature of non-covalent interactions can be detected solely through electron density analysis. The NCI-RDG analysis was employed to investigate both repulsive and attractive van der Waals interactions while also calculating the energies associated with intermolecular interactions and their characteristics. Additionally, a molecular docking study was studied to explain the structure-activity relationship, revealing that the title compound exhibited an affinity energy of -6.8 kcal/mol when docked with B-DNA (1BNA).

Keywords: computational chemistry, density functional theory, crystallography, molecular docking, molecular structure, powder x-ray diffraction, single crystal x-ray diffraction

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