Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 4821

Search results for: modeling and simulation

4821 Modelling and Simulation of the Freezing Systems and Heat Pumps Using Unisim® Design

Authors: C. Patrascioiu

Abstract:

The paper describes the modeling and simulation of the heat pumps domain processes. The main objective of the study is the use of the heat pump in propene–propane distillation processes. The modeling and simulation instrument is the Unisim® Design simulator. The paper is structured in three parts: An overview of the compressing gases, the modeling and simulation of the freezing systems, and the modeling and simulation of the heat pumps. For each of these systems, there are presented the Unisim® Design simulation diagrams, the input–output system structure and the numerical results. Future studies will consider modeling and simulation of the propene–propane distillation process with heat pump.

Keywords: Distillation, heat pump, simulation, Unisim Design.

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4820 Importance of Simulation in Manufacturing

Authors: F. Hosseinpour, H. Hajihosseini

Abstract:

Simulation is a very helpful and valuable work tool in manufacturing. It can be used in industrial field allowing the system`s behavior to be learnt and tested. Simulation provides a low cost, secure and fast analysis tool. It also provides benefits, which can be reached with many different system configurations. Topics to be discussed include: Applications, Modeling, Validating, Software and benefits of simulation. This paper provides a comprehensive literature review on research efforts in simulation.

Keywords: Manufacturing, modeling, simulation, training.

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4819 Object-Oriented Programming for Modeling and Simulation of Systems in Physiology

Authors: J. Fernandez de Canete

Abstract:

Object-oriented modeling is spreading in current simulation of physiological systems through the use of the individual components of the model and its interconnections to define the underlying dynamic equations. In this paper we describe the use of both the SIMSCAPE and MODELICA simulation environments in the object-oriented modeling of the closed loop cardiovascular system. The performance of the controlled system was analyzed by simulation in light of the existing hypothesis and validation tests previously performed with physiological data. The described approach represents a valuable tool in the teaching of physiology for graduate medical students.

Keywords: Object-Oriented Modeling, SIMSCAPE Simulation Language, MODELICA Simulation Language, Cardiovascular System.

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4818 CFD Simulation of Condensing Vapor Bubble using VOF Model

Authors: Seong-Su Jeon, Seong-Jin Kim, Goon-Cherl Park

Abstract:

In this study, direct numerical simulation for the bubble condensation in the subcooled boiling flow was performed. The main goal was to develop the CFD modeling for the bubble condensation and to evaluate the accuracy of the VOF model with the developed CFD modeling. CFD modeling for the bubble condensation was developed by modeling the source terms in the governing equations of VOF model using UDF. In the modeling, the amount of condensation was determined using the interfacial heat transfer coefficient obtained from the bubble velocity, liquid temperature and bubble diameter every time step. To evaluate the VOF model using the CFD modeling for the bubble condensation, CFD simulation results were compared with SNU experimental results such as bubble volume and shape, interfacial area, bubble diameter and bubble velocity. Simulation results predicted well the behavior of the actual condensing bubble. Therefore, it can be concluded that the VOF model using the CFD modeling for the bubble condensation will be a useful computational fluid dynamics tool for analyzing the behavior of the condensing bubble in a wide range of the subcooled boiling flow.

Keywords: Bubble condensation, CFD modeling, Subcooled boiling flow, VOF model.

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4817 Modeling and Simulation of Motion of an Underwater Robot Glider for Shallow-water Ocean Applications

Authors: Chen Wang, Amir Anvar

Abstract:

This paper describes the modeling and simulation of an underwater robot glider used in the shallow-water environment. We followed the Equations of motion derived by [2] and simplified dynamic Equations of motion of an underwater glider according to our underwater glider. A simulation code is built and operated in the MATLAB Simulink environment so that we can make improvements to our testing glider design. It may be also used to validate a robot glider design.

Keywords: AUV, underwater glider, robot, modeling, simulation.

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4816 Dynamic Modeling and Simulation of Threephase Small Power Induction Motor

Authors: Nyein Nyein Soe, Thet Thet Han Yee, Soe Sandar Aung

Abstract:

This paper is proposed the dynamic simulation of small power induction motor based on Mathematical modeling. The dynamic simulation is one of the key steps in the validation of the design process of the motor drive systems and it is needed for eliminating inadvertent design mistakes and the resulting error in the prototype construction and testing. This paper demonstrates the simulation of steady-state performance of induction motor by MATLAB Program Three phase 3 hp induction motor is modeled and simulated with SIMULINK model.

Keywords: Squirrel cage induction motor, modeling andsimulation, MATLAB software, torque, speed.

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4815 Dynamic Modeling and Simulation of Industrial Naphta Reforming Reactor

Authors: Gholamreza Zahedi, M. Tarin, M. Biglari

Abstract:

This work investigated the steady state and dynamic simulation of a fixed bed industrial naphtha reforming reactors. The performance of the reactor was investigated using a heterogeneous model. For process simulation, the differential equations are solved using the 4th order Runge-Kutta method .The models were validated against measured process data of an existing naphtha reforming plant. The results of simulation in terms of components yields and temperature of the outlet were in good agreement with empirical data. The simple model displays a useful tool for dynamic simulation, optimization and control of naphtha reforming.

Keywords: Dynamic simulation, fixed bed reactor, modeling, reforming

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4814 Modeling and Simulation of Standalone Photovoltaic Charging Stations for Electric Vehicles

Authors: R. Mkahl, A. Nait-Sidi-Moh, M. Wack

Abstract:

Batteries of electric vehicles (BEV) are becoming more attractive with the advancement of new battery technologies and promotion of electric vehicles. BEV batteries are recharged on board vehicles using either the grid (G2V for Grid to Vehicle) or renewable energies in a stand-alone application (H2V for Home to Vehicle). This paper deals with the modeling, sizing and control of a photovoltaic stand-alone application that can charge the BEV at home. The modeling approach and developed mathematical models describing the system components are detailed. Simulation and experimental results are presented and commented.

Keywords: Electric vehicles, photovoltaic energy, lead-acid batteries, charging process, modeling, simulation, experimental tests.

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4813 Autonomous Underwater Vehicle (AUV) Dynamics Modeling and Performance Evaluation

Authors: K. M. Tan, A. Anvar, T.F. Lu

Abstract:

A sophisticated simulator provides a cost-effective measure to carry out preliminary mission testing and diagnostic while reducing potential failures for real life at sea trials. The presented simulation framework covers three key areas: AUV modeling, sensor modeling, and environment modeling. AUV modeling mainly covers the area of AUV dynamics. Sensor modeling deals with physics and mathematical models that govern each sensor installed onto the AUV. Environment model incorporates the hydrostatic, hydrodynamics, and ocean currents that will affect the AUV in a real-time mission. Based on this designed simulation framework, custom scenarios provided by the user can be modeled and its corresponding behaviors can be observed. This paper focuses on the accuracy of the simulated data from AUV model and environmental model derived from a developed AUV test-bed which was jointly upgraded by DSTO and the University of Adelaide. The main contribution of this paper is to experimentally verify the accuracy of the proposed simulation framework.

Keywords: Autonomous Underwater Vehicle (AUV), simulator, framework, robotics, maritime robot, modeling.

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4812 Architecture Design of the Robots Operability Assessment Simulation Testbed

Authors: Sang Yeong Choi, Woo Sung Park

Abstract:

This paper presents the architecture design of the robot operability assessment simulation testbed (called "ROAST") for the resolution of robot operability problems occurred during interactions between human operators and robots. The basic idea of the ROAST architecture design is to enable the easy composition of legacy or new simulation models according to its purpose. ROAST architecture is based on IEEE1516 High Level Architecture (HLA) of defense modeling and simulation. The ROAST architecture is expected to provide the foundation framework for the easy construction of a simulation testbed to order to assess the robot operability during the robotic system design. Some of ROAST implementations and its usefulness are demonstrated through a simple illustrative example.

Keywords: Robotic system, modeling and simulation, Simulation architecture.

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4811 Modeling and Simulation of Underwater Flexible Manipulator as Raleigh Beam Using Bond Graph

Authors: Sumit Kumar, Sunil Kumar, Chandan Deep Singh

Abstract:

This paper presents modeling and simulation of flexible robot in an underwater environment. The underwater environment completely contrasts with ground or space environment. The robot in an underwater situation is subjected to various dynamic forces like buoyancy forces, hydrostatic and hydrodynamic forces. The underwater robot is modeled as Rayleigh beam. The developed model further allows estimating the deflection of tip in two directions. The complete dynamics of the underwater robot is analyzed, which is the main focus of this investigation. The control of robot trajectory is not discussed in this paper. Simulation is performed using Symbol Shakti software.

Keywords: Bond graph modeling, dynamics. modeling, Rayleigh beam, underwater robot.

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4810 Modeling Approaches for Large-Scale Reconfigurable Engineering Systems

Authors: Kwa-Sur Tam

Abstract:

This paper reviews various approaches that have been used for the modeling and simulation of large-scale engineering systems and determines their appropriateness in the development of a RICS modeling and simulation tool. Bond graphs, linear graphs, block diagrams, differential and difference equations, modeling languages, cellular automata and agents are reviewed. This tool should be based on linear graph representation and supports symbolic programming, functional programming, the development of noncausal models and the incorporation of decentralized approaches.

Keywords: Interdisciplinary, dynamic, functional programming, object-oriented.

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4809 Dynamic Reroute Modeling for Emergency Evacuation: Case Study of Brunswick City, Germany

Authors: Yun-Pang Flötteröd, Jakob Erdmann

Abstract:

The human behaviors during evacuations are quite complex. One of the critical behaviors which affect the efficiency of evacuation is route choice. Therefore, the respective simulation modeling work needs to function properly. In this paper, Simulation of Urban Mobility’s (SUMO) current dynamic route modeling during evacuation, i.e. the rerouting functions, is examined with a real case study. The result consistency of the simulation and the reality is checked as well. Four influence factors (1) time to get information, (2) probability to cancel a trip, (3) probability to use navigation equipment, and (4) rerouting and information updating period are considered to analyze possible traffic impacts during the evacuation and to examine the rerouting functions in SUMO. Furthermore, some behavioral characters of the case study are analyzed with use of the corresponding detector data and applied in the simulation. The experiment results show that the dynamic route modeling in SUMO can deal with the proposed scenarios properly. Some issues and function needs related to route choice are discussed and further improvements are suggested.

Keywords: Evacuation, microscopic traffic simulation, rerouting, SUMO.

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4808 Modeling and Simulation of Practical Metamaterial Structures

Authors: Ridha Salhi, Mondher Labidi, Fethi Choubani

Abstract:

Metamaterials have attracted much attention in recent years because of their electromagnetic exquisite proprieties. We will present, in this paper, the modeling of three metamaterial structures by equivalent circuit model. We begin by modeling the SRR (Split Ring Resonator), then we model the HIS (High Impedance Surfaces), and finally, we present the model of the CPW (Coplanar Wave Guide). In order to validate models, we compare the results obtained by an equivalent circuit models with numerical simulation.

Keywords: Metamaterials, SRR, HIS, CPW, IDC.

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4807 Causal Modeling of the Glucose-Insulin System in Type-I Diabetic Patients

Authors: J. Fernandez, N. Aguilar, R. Fernandez de Canete, J. C. Ramos-Diaz

Abstract:

In this paper, a simulation model of the glucose-insulin system for a patient undergoing diabetes Type 1 is developed by using a causal modeling approach under system dynamics. The OpenModelica simulation environment has been employed to build the so called causal model, while the glucose-insulin model parameters were adjusted to fit recorded mean data of a diabetic patient database. Model results under different conditions of a three-meal glucose and exogenous insulin ingestion patterns have been obtained. This simulation model can be useful to evaluate glucose-insulin performance in several circumstances, including insulin infusion algorithms in open-loop and decision support systems in closed-loop.

Keywords: Causal modeling, diabetes, glucose-insulin system, diabetes, causal modeling, OpenModelica software.

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4806 Numerical Modeling and Computer Simulation of Ground Movement above Underground Mine

Authors: A. Nuric, S. Nuric, L. Kricak, I. Lapandic, R. Husagic

Abstract:

This paper describes topic of computer simulation with regard to the ground movement above an underground mine. Simulation made with software package ADINA for nonlinear elastic-plastic analysis with finite elements method. The one of representative profiles from Mine 'Stara Jama' in Zenica has been investigated. A collection and selection of both geo-mechanical data and geometric parameters of the mine was necessary for performing these simulations. Results of estimation have been compared with measured values (vertical displacement of surface), and then simulation performed with assumed dynamic and dimensions of excavation, over a period of time. Results are presented with bitmaps and charts.

Keywords: Computer, finite element method, mine, nonlinear analysis, numerical modeling, simulation, subsidence.

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4805 A Java Based Discrete Event Simulation Library

Authors: Brahim Belattar, Abdelhabib Bourouis

Abstract:

This paper describes important features of JAPROSIM, a free and open source simulation library implemented in Java programming language. It provides a framework for building discrete event simulation models. The process interaction world view adopted by JAPROSIM is discussed. We present the architecture and major components of the simulation library. A pedagogical example is given in order to illustrate how to use JAPROSIM for building discrete event simulation models. Further motivations are discussed and suggestions for improving our work are given.

Keywords: Discrete Event Simulation, Object-Oriented Simulation, JAPROSIM, Process Interaction Worldview, Java-based modeling and simulation.

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4804 Modeling and Analysis of SVPWM Based Dynamic Voltage Restorer

Authors: Ahmed Helal, Sherif Zain Elabideen, Ahmed Lotfy

Abstract:

In this paper the modeling and analysis of Space Vector Pulse Width Modulation (SVPWM) based Dynamic Voltage Restorer (DVR) using PSCAD/EMTDC software will be presented in details. The simulation includes full modeling of the SVPWM technique used to control the DVR inverter. A test power system composed of three phase voltage source, sag generator, DVR and three phase resistive load is used to demonstrate restoration capability of the DVR. The simulation results of the presented DVR proved excellent voltage sag mitigation to protect sensitive loads.

Keywords: Dynamic voltage restorer, power quality, simulationand modeling, voltage sag.

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4803 Using Simulation Modeling Approach to Predict USMLE Steps 1 and 2 Performances

Authors: Chau-Kuang Chen, John Hughes, Jr., A. Dexter Samuels

Abstract:

The prediction models for the United States Medical Licensure Examination (USMLE) Steps 1 and 2 performances were constructed by the Monte Carlo simulation modeling approach via linear regression. The purpose of this study was to build robust simulation models to accurately identify the most important predictors and yield the valid range estimations of the Steps 1 and 2 scores. The application of simulation modeling approach was deemed an effective way in predicting student performances on licensure examinations. Also, sensitivity analysis (a/k/a what-if analysis) in the simulation models was used to predict the magnitudes of Steps 1 and 2 affected by changes in the National Board of Medical Examiners (NBME) Basic Science Subject Board scores. In addition, the study results indicated that the Medical College Admission Test (MCAT) Verbal Reasoning score and Step 1 score were significant predictors of the Step 2 performance. Hence, institutions could screen qualified student applicants for interviews and document the effectiveness of basic science education program based on the simulation results.

Keywords: Prediction Model, Sensitivity Analysis, Simulation Method, USMLE.

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4802 Dynamic-Stochastic Influence Diagrams: Integrating Time-Slices IDs and Discrete Event Systems Modeling

Authors: Xin Zhao, Yin-fan Zhu, Wei-ping Wang, Qun Li

Abstract:

The Influence Diagrams (IDs) is a kind of Probabilistic Belief Networks for graphic modeling. The usage of IDs can improve the communication among field experts, modelers, and decision makers, by showing the issue frame discussed from a high-level point of view. This paper enhances the Time-Sliced Influence Diagrams (TSIDs, or called Dynamic IDs) based formalism from a Discrete Event Systems Modeling and Simulation (DES M&S) perspective, for Exploring Analysis (EA) modeling. The enhancements enable a modeler to specify times occurred of endogenous events dynamically with stochastic sampling as model running and to describe the inter- influences among them with variable nodes in a dynamic situation that the existing TSIDs fails to capture. The new class of model is named Dynamic-Stochastic Influence Diagrams (DSIDs). The paper includes a description of the modeling formalism and the hiberarchy simulators implementing its simulation algorithm, and shows a case study to illustrate its enhancements.

Keywords: Time-sliced influence diagrams, discrete event systems, dynamic-stochastic influence diagrams, modeling formalism, simulation algorithm.

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4801 The Integrated Studies of Infectious Disease Using Mathematical Modeling and Computer Simulation

Authors: R. Kongnuy, E. Naowanich

Abstract:

In this paper we develop and analyze the model for the spread of Leptospirosis by age group in Thailand, between 1997 and 2010 by using mathematical modeling and computer simulation. Leptospirosis is caused by pathogenic spirochetes of the genus Leptospira. It is a zoonotic disease of global importance and an emerging health problem in Thailand. In Thailand, leptospirosis is a reportable disease, the top three age groups are 23.31% in 35-44 years olds group, 22.76% in 25-34 year olds group, 17.60% in 45-54 year olds group from reported leptospirosis between 1997 and 2010, with a peak in 35-44 year olds group. Our paper, the Leptosipirosis transmission by age group in Thailand is studied on the mathematical model. Some analytical and simulation results are presented.

Keywords: Age Group, Equilibrium State, Leptospirosis, Mathematical Modeling.

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4800 Control-Oriented Enhanced Zero-Dimensional Two-Zone Combustion Modelling of Internal Combustion Engines

Authors: Razieh Arian, Hadi Adibi-Asl

Abstract:

This paper investigates an efficient combustion modeling for cycle simulation of internal combustion engine (ICE) studies. The term “efficient model” means that the models must generate desired simulation results while having fast simulation time. In other words, the efficient model is defined based on the application of the model. The objective of this study is to develop math-based models for control applications or shortly control-oriented models. This study compares different modeling approaches used to model the ICEs such as mean-value models, zero dimensional, quasi-dimensional, and multi-dimensional models for control applications. Mean-value models have been widely used for model-based control applications, but recently by developing advanced simulation tools (e.g. Maple/MapleSim) the higher order models (more complex) could be considered as control-oriented models. This paper presents the enhanced zero-dimensional cycle-by-cycle modeling and simulation of a spark ignition engine with a two-zone combustion model. The simulation results are cross-validated against the simulation results from GT-Power package and show a good agreement in terms of trends and values.

Keywords: Two-zone combustion, control-oriented model, wiebe function, internal combustion engine.

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4799 Energy Consumption and GHG Production in Railway and Road Passenger Regional Transport

Authors: Martin Kendra, Tomas Skrucany, Jozef Gnap, Jan Ponicky

Abstract:

Paper deals with the modeling and simulation of energy consumption and GHG production of two different modes of regional passenger transport – road and railway. These two transport modes use the same type of fuel – diesel. Modeling and simulation of the energy consumption in transport is often used due to calculation satisfactory accuracy and cost efficiency. Paper deals with the calculation based on EN standards and information collected from technical information from vehicle producers and characteristics of tracks. Calculation included maximal theoretical capacity of bus and train and real passenger’s measurement from operation. Final energy consumption and GHG production is calculated by using software simulation. In evaluation of the simulation is used system “well to wheel”.

Keywords: Bus, energy consumption, GHG, production, simulation, train.

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4798 AGENTMAP: A Conceptual Meta-Model of Interacting Simulations

Authors: Thomas M. Prinz Wilhelm R. Rossak, Kai Gebhardt

Abstract:

A straightforward and intuitive combination of single simulations into an aggregated master-simulation is not trivial. There are lots of problems, which trigger-specific difficulties during the modeling and execution of such a simulation. In this paper we identify these problems and aim to solve them by mapping the task to the field of multi agent systems. The solution is a new meta-model named AGENTMAP, which is able to mitigate most of the problems and to support intuitive modeling at the same time. This meta-model will be introduced and explained on basis of an example from the e-commerce domain.

Keywords: Multi Agent System, Agent-based Simulation, Distributed Systems, Meta-models.

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4797 Modeling and Simulation of In-vessel Core Handling in PFBR Operator Training Simulator

Authors: Bindu Sankar, Jaideep Chakraborty, Rashmi Nawlakha, A. Venkatesan, S. Raghupathy, T. Jayanthi, S.A.V. Satya Murty

Abstract:

Component handling system is one of the important sub systems of Prototype Fast Breeder Reactor (PFBR) used for fuel handling. Core handling system is again a sub system of component handling system. Core handling system consists of in-vessel and ex-vessel subassembly handling. In-vessel core handling involves transfer arm, large rotatable plug and small rotatable plug operations. Modeling and simulation of in-vessel core handling is a part of development of Prototype Fast Breeder Reactor Operator Training Simulator. This paper deals with simulation and modeling of operations of transfer arm, large rotatable plug and small rotatable plug needed for in-vessel core handling. Process modeling was developed in house using platform independent Cµ code with OpenGL (Open Graphics Library). The control logic models and virtual panel were modeled using simulation tool.

Keywords: Animation, Core Handling System, Prototype Fast Breeder Reactor, Simulator

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4796 Improvement of Central Composite Design in Modeling and Optimization of Simulation Experiments

Authors: A. Nuchitprasittichai, N. Lerdritsirikoon, T. Khamsing

Abstract:

Simulation modeling can be used to solve real world problems. It provides an understanding of a complex system. To develop a simplified model of process simulation, a suitable experimental design is required to be able to capture surface characteristics. This paper presents the experimental design and algorithm used to model the process simulation for optimization problem. The CO2 liquefaction based on external refrigeration with two refrigeration circuits was used as a simulation case study. Latin Hypercube Sampling (LHS) was purposed to combine with existing Central Composite Design (CCD) samples to improve the performance of CCD in generating the second order model of the system. The second order model was then used as the objective function of the optimization problem. The results showed that adding LHS samples to CCD samples can help capture surface curvature characteristics. Suitable number of LHS sample points should be considered in order to get an accurate nonlinear model with minimum number of simulation experiments.

Keywords: Central composite design, CO2 liquefaction, Latin Hypercube Sampling, simulation – based optimization.

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4795 Fractional-Order Modeling of GaN High Electron Mobility Transistors for Switching Applications

Authors: Anwar H. Jarndal, Ahmed S. Elwakil

Abstract:

In this paper, a fraction-order model for pad parasitic effect of GaN HEMT on Si substrate is developed and validated. Open de-embedding structure is used to characterize and de-embed substrate loading parasitic effects. Unbiased device measurements are implemented to extract parasitic inductances and resistances. The model shows very good simulation for S-parameter measurements under different bias conditions. It has been found that this approach can improve the simulation of intrinsic part of the transistor, which is very important for small- and large-signal modeling process.

Keywords: Fractional-order modeling, GaN HEMT, Si-substrate, open de-embedding structure.

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4794 Performance Prediction of Multi-Agent Based Simulation Applications on the Grid

Authors: Dawit Mengistu, Lars Lundberg, Paul Davidsson

Abstract:

A major requirement for Grid application developers is ensuring performance and scalability of their applications. Predicting the performance of an application demands understanding its specific features. This paper discusses performance modeling and prediction of multi-agent based simulation (MABS) applications on the Grid. An experiment conducted using a synthetic MABS workload explains the key features to be included in the performance model. The results obtained from the experiment show that the prediction model developed for the synthetic workload can be used as a guideline to understand to estimate the performance characteristics of real world simulation applications.

Keywords: Grid computing, Performance modeling, Performance prediction, Multi-agent simulation.

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4793 Image Sensor Matrix High Speed Simulation

Authors: Z. Feng, V. Viswanathan, D. Navarro, I. O'Connor

Abstract:

This paper presents a new high speed simulation methodology to solve the long simulation time problem of CMOS image sensor matrix. Generally, for integrating the pixel matrix in SOC and simulating the system performance, designers try to model the pixel in various modeling languages such as VHDL-AMS, SystemC or Matlab. We introduce a new alternative method based on spice model in cadence design platform to achieve accuracy and reduce simulation time. The simulation results indicate that the pixel output voltage maximum error is at 0.7812% and time consumption reduces from 2.2 days to 13 minutes achieving about 240X speed-up for the 256x256 pixel matrix.

Keywords: CMOS image sensor, high speed simulation, image sensor matrix simulation.

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4792 Discovery of Human HMG-Coa Reductase Inhibitors Using Structure-Based Pharmacophore Modeling Combined with Molecular Dynamics Simulation Methodologies

Authors: Minky Son, Chanin Park, Ayoung Baek, Shalini John, Keun Woo Lee

Abstract:

3-hydroxy-3-methylglutaryl coenzyme A reductase (HMGR) catalyzes the conversion of HMG-CoA to mevalonate using NADPH and the enzyme is involved in rate-controlling step of mevalonate. Inhibition of HMGR is considered as effective way to lower cholesterol levels so it is drug target to treat hypercholesterolemia, major risk factor of cardiovascular disease. To discover novel HMGR inhibitor, we performed structure-based pharmacophore modeling combined with molecular dynamics (MD) simulation. Four HMGR inhibitors were used for MD simulation and representative structure of each simulation were selected by clustering analysis. Four structure-based pharmacophore models were generated using the representative structure. The generated models were validated used in virtual screening to find novel scaffolds for inhibiting HMGR. The screened compounds were filtered by applying drug-like properties and used in molecular docking. Finally, four hit compounds were obtained and these complexes were refined using energy minimization. These compounds might be potential leads to design novel HMGR inhibitor.

Keywords: Anti-hypercholesterolemia drug, HMGR inhibitor, Molecular dynamics simulation, Structure-based pharmacophore modeling.

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