WorldWideScience

Sample records for dynamic simulation model

  1. Vehicle dynamics modeling and simulation

    CERN Document Server

    Schramm, Dieter; Bardini, Roberto

    2014-01-01

    The authors examine in detail the fundamentals and mathematical descriptions of the dynamics of automobiles. In this context different levels of complexity will be presented, starting with basic single-track models up to complex three-dimensional multi-body models. A particular focus is on the process of establishing mathematical models on the basis of real cars and the validation of simulation results. The methods presented are explained in detail by means of selected application scenarios.

  2. Object Oriented Modelling and Dynamical Simulation

    DEFF Research Database (Denmark)

    Wagner, Falko Jens; Poulsen, Mikael Zebbelin

    1998-01-01

    This report with appendix describes the work done in master project at DTU.The goal of the project was to develop a concept for simulation of dynamical systems based on object oriented methods.The result was a library of C++-classes, for use when both building componentbased models and when...... onduction simulation experiments....

  3. Multiscale Model Approach for Magnetization Dynamics Simulations

    CERN Document Server

    De Lucia, Andrea; Tretiakov, Oleg A; Kläui, Mathias

    2016-01-01

    Simulations of magnetization dynamics in a multiscale environment enable rapid evaluation of the Landau-Lifshitz-Gilbert equation in a mesoscopic sample with nanoscopic accuracy in areas where such accuracy is required. We have developed a multiscale magnetization dynamics simulation approach that can be applied to large systems with spin structures that vary locally on small length scales. To implement this, the conventional micromagnetic simulation framework has been expanded to include a multiscale solving routine. The software selectively simulates different regions of a ferromagnetic sample according to the spin structures located within in order to employ a suitable discretization and use either a micromagnetic or an atomistic model. To demonstrate the validity of the multiscale approach, we simulate the spin wave transmission across the regions simulated with the two different models and different discretizations. We find that the interface between the regions is fully transparent for spin waves with f...

  4. Dynamics modeling and simulation of flexible airships

    Science.gov (United States)

    Li, Yuwen

    The resurgence of airships has created a need for dynamics models and simulation capabilities of these lighter-than-air vehicles. The focus of this thesis is a theoretical framework that integrates the flight dynamics, structural dynamics, aerostatics and aerodynamics of flexible airships. The study begins with a dynamics model based on a rigid-body assumption. A comprehensive computation of aerodynamic effects is presented, where the aerodynamic forces and moments are categorized into various terms based on different physical effects. A series of prediction approaches for different aerodynamic effects are unified and applied to airships. The numerical results of aerodynamic derivatives and the simulated responses to control surface deflection inputs are verified by comparing to existing wind-tunnel and flight test data. With the validated aerodynamics and rigid-body modeling, the equations of motion of an elastic airship are derived by the Lagrangian formulation. The airship is modeled as a free-free Euler-Bernoulli beam and the bending deformations are represented by shape functions chosen as the free-free normal modes. In order to capture the coupling between the aerodynamic forces and the structural elasticity, local velocity on the deformed vehicle is used in the computation of aerodynamic forces. Finally, with the inertial, gravity, aerostatic and control forces incorporated, the dynamics model of a flexible airship is represented by a single set of nonlinear ordinary differential equations. The proposed model is implemented as a dynamics simulation program to analyze the dynamics characteristics of the Skyship-500 airship. Simulation results are presented to demonstrate the influence of structural deformation on the aerodynamic forces and the dynamics behavior of the airship. The nonlinear equations of motion are linearized numerically for the purpose of frequency domain analysis and for aeroelastic stability analysis. The results from the latter for the

  5. Object Oriented Modelling and Dynamical Simulation

    DEFF Research Database (Denmark)

    Wagner, Falko Jens; Poulsen, Mikael Zebbelin

    1998-01-01

    This report with appendix describes the work done in master project at DTU.The goal of the project was to develop a concept for simulation of dynamical systems based on object oriented methods.The result was a library of C++-classes, for use when both building componentbased models and when...

  6. Induction generator models in dynamic simulation tools

    DEFF Research Database (Denmark)

    Knudsen, Hans; Akhmatov, Vladislav

    1999-01-01

    For AC network with large amount of induction generators (windmills) the paper demonstrates a significant discrepancy in the simulated voltage recovery after fault in weak networks when comparing dynamic and transient stability descriptions and the reasons of discrepancies are explained. It is fo......For AC network with large amount of induction generators (windmills) the paper demonstrates a significant discrepancy in the simulated voltage recovery after fault in weak networks when comparing dynamic and transient stability descriptions and the reasons of discrepancies are explained....... It is found to be possible to include a transient model in dynamic stability tools and, then, obtain correct results also in dynamic tools. The representation of the rotating system influences on the voltage recovery shape which is an important observation in case of windmills, where a heavy mill is connected...

  7. Induction generator models in dynamic simulation tools

    DEFF Research Database (Denmark)

    Knudsen, Hans; Akhmatov, Vladislav

    1999-01-01

    . It is found to be possible to include a transient model in dynamic stability tools and, then, obtain correct results also in dynamic tools. The representation of the rotating system influences on the voltage recovery shape which is an important observation in case of windmills, where a heavy mill is connected......For AC network with large amount of induction generators (windmills) the paper demonstrates a significant discrepancy in the simulated voltage recovery after fault in weak networks when comparing dynamic and transient stability descriptions and the reasons of discrepancies are explained...

  8. Traffic flow dynamics data, models and simulation

    CERN Document Server

    Treiber, Martin

    2013-01-01

    This textbook provides a comprehensive and instructive coverage of vehicular traffic flow dynamics and modeling. It makes this fascinating interdisciplinary topic, which to date was only documented in parts by specialized monographs, accessible to a broad readership. Numerous figures and problems with solutions help the reader to quickly understand and practice the presented concepts. This book is targeted at students of physics and traffic engineering and, more generally, also at students and professionals in computer science, mathematics, and interdisciplinary topics. It also offers material for project work in programming and simulation at college and university level. The main part, after presenting different categories of traffic data, is devoted to a mathematical description of the dynamics of traffic flow, covering macroscopic models which describe traffic in terms of density, as well as microscopic many-particle models in which each particle corresponds to a vehicle and its driver. Focus chapters on ...

  9. Schwinger model simulations with dynamical overlap fermions

    CERN Document Server

    Bietenholz, W; Volkholz, J

    2007-01-01

    We present simulation results for the 2-flavour Schwinger model with dynamical overlap fermions. In particular we apply the overlap hypercube operator at seven light fermion masses. In each case we collect sizable statistics in the topological sectors 0 and 1. Since the chiral condensate Sigma vanishes in the chiral limit, we observe densities for the microscopic Dirac spectrum, which have not been addressed yet by Random Matrix Theory (RMT). Nevertheless, by confronting the averages of the lowest eigenvalues in different topological sectors with chiral RMT in unitary ensemble we obtain -- for the very light fermion masses -- values for $\\Sigma$ that follow closely the analytical predictions in the continuum.

  10. Schwinger model simulations with dynamical overlap fermions

    Energy Technology Data Exchange (ETDEWEB)

    Bietenholz, W. [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany). John von Neumann-Inst. fuer Computing NIC; Shcheredin, S. [Bielefeld Univ. (Germany). Fakultaet fuer Physik; Volkholz, J. [Humboldt-Universitaet, Berlin (Germany). Inst. fuer Physik

    2007-11-15

    We present simulation results for the 2-flavour Schwinger model with dynamical overlap fermions. In particular we apply the overlap hypercube operator at seven light fermion masses. In each case we collect sizable statistics in the topological sectors 0 and 1. Since the chiral condensate {sigma} vanishes in the chiral limit, we observe densities for the microscopic Dirac spectrum, which have not been addressed yet by Random Matrix Theory (RMT). Nevertheless, by confronting the averages of the lowest eigenvalues in different topological sectors with chiral RMT in unitary ensemble we obtain - for the very light fermion masses - values for {sigma} that follow closely the analytical predictions in the continuum. (orig.)

  11. Dynamics Modeling of Heavy Special Driving Simulator

    Institute of Scientific and Technical Information of China (English)

    2008-01-01

    Based on the dynamical characteristic parameters of the real vehicle, the modeling approach and procedure of dynamics of vehicles are expatiated. The layout of vehicle dynamics is proposed, and the sub-models of the diesel engine, drivetrain system and vehicle multi-body dynamics are introduced. Finally, the running characteristic data of the virtual and real vehicles are compared, which shows that the dynamics model is similar closely to the real vehicle system.

  12. Long-term dynamics simulation: Modeling requirements

    Energy Technology Data Exchange (ETDEWEB)

    Morched, A.S.; Kar, P.K.; Rogers, G.J.; Morison, G.K. (Ontario Hydro, Toronto, ON (Canada))

    1989-12-01

    This report details the required performance and modelling capabilities of a computer program intended for the study of the long term dynamics of power systems. Following a general introduction which outlines the need for long term dynamic studies, the modelling requirements for the conduct of such studies is discussed in detail. Particular emphasis is placed on models for system elements not normally modelled in power system stability programs, which will have a significant impact in the long term time frame of minutes to hours following the initiating disturbance. The report concludes with a discussion of the special computational and programming requirements for a long term stability program. 43 refs., 36 figs.

  13. Multiscale mathematical modeling and simulation of cellular dynamical process.

    Science.gov (United States)

    Nakaoka, Shinji

    2014-01-01

    Epidermal homeostasis is maintained by dynamic interactions among molecules and cells at different spatiotemporal scales. Mathematical modeling and simulation is expected to provide clear understanding and precise description of multiscaleness in tissue homeostasis under systems perspective. We introduce a stochastic process-based description of multiscale dynamics. Agent-based modeling as a framework of multiscale modeling to achieve consistent integration of definitive subsystems is proposed. A newly developed algorithm that particularly aims to perform stochastic simulations of cellular dynamical process is introduced. Finally we review applications of multiscale modeling and quantitative study to important aspects of epidermal and epithelial homeostasis.

  14. Active site modeling in copper azurin molecular dynamics simulations

    NARCIS (Netherlands)

    Rizzuti, B; Swart, M; Sportelli, L; Guzzi, R

    2004-01-01

    Active site modeling in molecular dynamics simulations is investigated for the reduced state of copper azurin. Five simulation runs (5 ns each) were performed at room temperature to study the consequences of a mixed electrostatic/constrained modeling for the coordination between the metal and the po

  15. Dynamic wind turbine models in power system simulation tool

    DEFF Research Database (Denmark)

    Hansen, A.; Jauch, Clemens; Soerensen, P.

    The present report describes the dynamic wind turbine models implemented in the power system simulation tool DIgSILENT. The developed models are a part of the results of a national research project, whose overall objective is to create a model database in different simulation tools. The report...... provides a description of the wind turbine modelling, both at a component level and at a system level....

  16. Dynamic modeling and simulation of power transformer maintenance costs

    Directory of Open Access Journals (Sweden)

    Ristić Olga

    2016-01-01

    Full Text Available The paper presents the dynamic model of maintenance costs of the power transformer functional components. Reliability is modeled combining the exponential and Weibull's distribution. The simulation was performed with the aim of corrective maintenance and installation of the continuous monitoring system of the most critical components. Simulation Dynamic System (SDS method and VENSIM PLE software was used to simulate the cost. In this way, significant savings in maintenance costs will be achieved with a small initial investment. [Projekat Ministarstva nauke Republike Srbije, br. III 41025 i br. OI 171007

  17. Dynamics modeling and simulation of mechanism with joint clearance

    Institute of Scientific and Technical Information of China (English)

    BAI Zheng-feng; TIAN Hao; ZHAO Yang

    2010-01-01

    The existence of clearance in the joints of mechanisms system is inevitable.The movements of the real mechanism are deftection from the ideal mechanism due to the clearances and the motion accuracv is decreased.The effects of the hinge clearance on the crank and rocker mechanism system are studied.The svstem dynamics equation with clearance is presented.The contact dynamics model is established using the nonlinear equivalent spring-damp model and the friction effect is considered by using Coulomb friction model.Then the models are incorporated into ADAMS,and based on the model,large numbers numeric simulations are made.The regularity of contact forces in clearance are studied in detail.And the effects of clearance size.clearance friction on the mechanism dynamics characteristic are analyzed.The simulation resuhs Can predict the effects of clearance on the mechanism dynamics characteristic preferably.

  18. A dynamic skull model for simulation of cerebral cortex folding.

    Science.gov (United States)

    Chen, Hanbo; Guo, Lei; Nie, Jingxin; Zhang, Tuo; Hu, Xintao; Liu, Tianming

    2010-01-01

    The mechanisms of human cerebral cortex folding and their interactions during brain development are largely unknown, partly due to the difficulties in biological experiments and data acquisition for the developing fetus brain. Computational modeling and simulation provide a novel approach to the understanding of cortex folding processes in normal or aberrant neurodevelopment. Based on our recently developed computational model of the cerebral cortex folding using neuronal growth model and mechanical skull constraint, this paper presents a computational dynamic model of the brain skull that regulates the cortical folding simulation. Our simulation results show that the dynamic skull model is more biologically realistic and significantly improves our cortical folding simulation results. This work provides further computational support to the hypothesis that skull is an important regulator of cortical folding.

  19. A dynamic simulation model of desertification in Egypt

    Directory of Open Access Journals (Sweden)

    M. Rasmy

    2010-12-01

    Full Text Available This paper presents the development of a system dynamic model to simulate and analyze potential future state of desertification in Egypt. The presented model enhances the MEDALUS methodology developed by European Commission. It illustrates the concept of desertification through different equations and simulation output graphs. It is supplemented with a causal loop diagram showing the feedback between different variables. For the purpose of testing and measuring the effect of different policy scenarios on desertification in Egypt, a simulation model using stock and flow diagram was designed. Multi-temporal data were used to figure out the dynamic changes in desertification sensitivity related to the dynamic nature of desert environment. The model was applied to Al Bihira governorate in western Nile Delta, Egypt, as the study area, and the results showed that the urban expansion, salinization, and not applying the policy enforcement are considered the most variables provoking the desertification.

  20. Dynamic modeling, simulation and control of energy generation

    CERN Document Server

    Vepa, Ranjan

    2013-01-01

    This book addresses the core issues involved in the dynamic modeling, simulation and control of a selection of energy systems such as gas turbines, wind turbines, fuel cells and batteries. The principles of modeling and control could be applied to other non-convention methods of energy generation such as solar energy and wave energy.A central feature of Dynamic Modeling, Simulation and Control of Energy Generation is that it brings together diverse topics in thermodynamics, fluid mechanics, heat transfer, electro-chemistry, electrical networks and electrical machines and focuses on their appli

  1. Software life cycle dynamic simulation model: The organizational performance submodel

    Science.gov (United States)

    Tausworthe, Robert C.

    1985-01-01

    The submodel structure of a software life cycle dynamic simulation model is described. The software process is divided into seven phases, each with product, staff, and funding flows. The model is subdivided into an organizational response submodel, a management submodel, a management influence interface, and a model analyst interface. The concentration here is on the organizational response model, which simulates the performance characteristics of a software development subject to external and internal influences. These influences emanate from two sources: the model analyst interface, which configures the model to simulate the response of an implementing organization subject to its own internal influences, and the management submodel that exerts external dynamic control over the production process. A complete characterization is given of the organizational response submodel in the form of parameterized differential equations governing product, staffing, and funding levels. The parameter values and functions are allocated to the two interfaces.

  2. Generic solar photovoltaic system dynamic simulation model specification

    Energy Technology Data Exchange (ETDEWEB)

    Ellis, Abraham [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Behnke, Michael Robert [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Elliott, Ryan Thomas [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    2013-10-01

    This document is intended to serve as a specification for generic solar photovoltaic (PV) system positive-sequence dynamic models to be implemented by software developers and approved by the WECC MVWG for use in bulk system dynamic simulations in accordance with NERC MOD standards. Two specific dynamic models are included in the scope of this document. The first, a Central Station PV System model, is intended to capture the most important dynamic characteristics of large scale (> 10 MW) PV systems with a central Point of Interconnection (POI) at the transmission level. The second, a Distributed PV System model, is intended to represent an aggregation of smaller, distribution-connected systems that comprise a portion of a composite load that might be modeled at a transmission load bus.

  3. Dynamic Modeling and Simulation of a Real World Billiard

    CERN Document Server

    Hartl, Alexandre E; Mazzoleni, Andre P

    2011-01-01

    Gravitational billiards provide an experimentally accessible arena for testing formulations of nonlinear dynamics. We present a mathematical model that captures the essential dynamics required for describing the motion of a realistic billiard for arbitrary boundaries. Simulations of the model are applied to parabolic, wedge and hyperbolic billiards that are driven sinusoidally. Direct comparisons are made between the model's predictions and previously published experimental data. It is shown that the data can be successfully modeled with a simple set of parameters without an assumption of exotic energy dependence.

  4. Selecting a Dynamic Simulation Modeling Method for Health Care Delivery Research—Part 2: Report of the ISPOR Dynamic Simulation Modeling Emerging Good Practices Task Force

    NARCIS (Netherlands)

    Marshall, Deborah A.; Burgos-Liz, Lina; IJzerman, Maarten Joost; Crown, William; Padula, William V.; Wong, Peter K.; Pasupathy, Kalyan S.; Higashi, Mitchell K.; Osgood, Nathaniel D.

    2015-01-01

    In a previous report, the ISPOR Task Force on Dynamic Simulation Modeling Applications in Health Care Delivery Research Emerging Good Practices introduced the fundamentals of dynamic simulation modeling and identified the types of health care delivery problems for which dynamic simulation modeling

  5. Selecting a Dynamic Simulation Modeling Method for Health Care Delivery Research—Part 2: Report of the ISPOR Dynamic Simulation Modeling Emerging Good Practices Task Force

    NARCIS (Netherlands)

    Marshall, Deborah A.; Burgos-Liz, Lina; IJzerman, Maarten Joost; Crown, William; Padula, William V.; Wong, Peter K.; Pasupathy, Kalyan S.; Higashi, Mitchell K.; Osgood, Nathaniel D.

    2015-01-01

    In a previous report, the ISPOR Task Force on Dynamic Simulation Modeling Applications in Health Care Delivery Research Emerging Good Practices introduced the fundamentals of dynamic simulation modeling and identified the types of health care delivery problems for which dynamic simulation modeling c

  6. Understanding diabetes population dynamics through simulation modeling and experimentation.

    Science.gov (United States)

    Jones, Andrew P; Homer, Jack B; Murphy, Dara L; Essien, Joyce D K; Milstein, Bobby; Seville, Donald A

    2006-03-01

    Health planners in the Division of Diabetes Translation and others from the National Center for Chronic Disease Prevention and Health Promotion of the Centers for Disease Control and Prevention used system dynamics simulation modeling to gain a better understanding of diabetes population dynamics and to explore implications for public health strategy. A model was developed to explain the growth of diabetes since 1980 and portray possible futures through 2050. The model simulations suggest characteristic dynamics of the diabetes population, including unintended increases in diabetes prevalence due to diabetes control, the inability of diabetes control efforts alone to reduce diabetes-related deaths in the long term, and significant delays between primary prevention efforts and downstream improvements in diabetes outcomes.

  7. Model and simulation of Krause model in dynamic open network

    Science.gov (United States)

    Zhu, Meixia; Xie, Guangqiang

    2017-08-01

    The construction of the concept of evolution is an effective way to reveal the formation of group consensus. This study is based on the modeling paradigm of the HK model (Hegsekmann-Krause). This paper analyzes the evolution of multi - agent opinion in dynamic open networks with member mobility. The results of the simulation show that when the number of agents is constant, the interval distribution of the initial distribution will affect the number of the final view, The greater the distribution of opinions, the more the number of views formed eventually; The trust threshold has a decisive effect on the number of views, and there is a negative correlation between the trust threshold and the number of opinions clusters. The higher the connectivity of the initial activity group, the more easily the subjective opinion in the evolution of opinion to achieve rapid convergence. The more open the network is more conducive to the unity of view, increase and reduce the number of agents will not affect the consistency of the group effect, but not conducive to stability.

  8. Dynamic simulation of sustainable farm development scenarios using cognitive modeling

    Directory of Open Access Journals (Sweden)

    Tuzhyk Kateryna

    2017-03-01

    Full Text Available Dynamic simulation of sustainable farm development scenarios using cognitive modeling. The paper presents a dynamic simulation system of sustainable development scenarios on farms using cognitive modeling. The system incorporates relevant variables which affect the sustainable development of farms. Its user provides answers to strategic issues connected with the level of farm sustainability over a long-term perspective of dynamic development. The work contains a description of the model structure as well as the results of simulations carried out on 16 farms in northern Ukraine. The results show that the process of sustainability is based mainly on the potential for innovation in agricultural production and biodiversity. The user is able to simulate various scenarios for the sustainable development of a farm and visualize the influence of factors on the economic and social situation, as well as on environmental aspects. Upon carrying out a series of simulations, it was determined that the development of farms characterized by sustainable development is based on additional profit, which serves as the main motivation for transforming a conventional farm into a sustainable one. Nevertheless, additional profit is not the only driving force in the system of sustainable development. The standard of living, market condition, and legal regulations as well as government support also play a significant motivational role.

  9. Dynamic modeling and simulation for nonholonomic welding mobile robot

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    Based on the Newton-Euler method, the dynamic behaviors of the left and right driving wheels and the robot body for the welding mobile robot were derived. In order to realize the combination control of body turning and slider adjustment, the dynamic behaviors of sliders were also investigated. As a result, a systematic and complete dynamic model for the welding mobile robot was constructed. In order to verify the effectiveness of the above model, a sliding mode tracking control method was proposed and simulated, the lateral error stabilizes between -0.2 mm and +0.2 mm, and the total distance of travel for the slider is consistently within ±2 mm. The simulation results verify the effectiveness of the established dynamic model and also show that the seam tracking controller based on the dynamic model has excellent performance in terms of stability and robustness. Furthermore, the model is found to be very suitable for practical applications of the welding mobile robot.

  10. Modelling of windmill induction generators in dynamic simulation programs

    DEFF Research Database (Denmark)

    Akhmatov, Vladislav; Knudsen, Hans

    1999-01-01

    . It is shown that it is possible to include a transient model in dynamic stability programs and thus obtain correct results also in dynamic stability programs. A mechanical model of the shaft system has also been included in the generator model...... with and without a model of the mechanical shaft. The reason for the discrepancies are explained, and it is shown that the phenomenon is due partly to the presence of DC offset currents in the induction machine stator, and partly to the mechanical shaft system of the wind turbine and the generator rotor......For AC networks with large amounts of induction generators-in case of e.g. windmills-the paper demonstrates a significant discrepancy in the simulated voltage recovery after faults in weak networks, when comparing result obtained with dynamic stability programs and transient programs, respectively...

  11. Dynamic Factor Method of Computing Dynamic Mathematical Model for System Simulation

    Institute of Scientific and Technical Information of China (English)

    老大中; 吴娟; 杨策; 蒋滋康

    2003-01-01

    The computational methods of a typical dynamic mathematical model that can describe the differential element and the inertial element for the system simulation are researched. The stability of numerical solutions of the dynamic mathematical model is researched. By means of theoretical analysis, the error formulas, the error sign criteria and the error relationship criterion of the implicit Euler method and the trapezoidal method are given, the dynamic factor affecting the computational accuracy has been found, the formula and the methods of computing the dynamic factor are given. The computational accuracy of the dynamic mathematical model like this can be improved by use of the dynamic factor.

  12. Dynamic information architecture system (DIAS) : multiple model simulation management.

    Energy Technology Data Exchange (ETDEWEB)

    Simunich, K. L.; Sydelko, P.; Dolph, J.; Christiansen, J.

    2002-05-13

    Dynamic Information Architecture System (DIAS) is a flexible, extensible, object-based framework for developing and maintaining complex multidisciplinary simulations of a wide variety of application contexts. The modeling domain of a specific DIAS-based simulation is determined by (1) software Entity (domain-specific) objects that represent the real-world entities that comprise the problem space (atmosphere, watershed, human), and (2) simulation models and other data processing applications that express the dynamic behaviors of the domain entities. In DIAS, models communicate only with Entity objects, never with each other. Each Entity object has a number of Parameter and Aspect (of behavior) objects associated with it. The Parameter objects contain the state properties of the Entity object. The Aspect objects represent the behaviors of the Entity object and how it interacts with other objects. DIAS extends the ''Object'' paradigm by abstraction of the object's dynamic behaviors, separating the ''WHAT'' from the ''HOW.'' DIAS object class definitions contain an abstract description of the various aspects of the object's behavior (the WHAT), but no implementation details (the HOW). Separate DIAS models/applications carry the implementation of object behaviors (the HOW). Any model deemed appropriate, including existing legacy-type models written in other languages, can drive entity object behavior. The DIAS design promotes plug-and-play of alternative models, with minimal recoding of existing applications. The DIAS Context Builder object builds a constructs or scenario for the simulation, based on developer specification and user inputs. Because DIAS is a discrete event simulation system, there is a Simulation Manager object with which all events are processed. Any class that registers to receive events must implement an event handler (method) to process the event during execution. Event handlers

  13. Structural Modeling and Molecular Dynamics Simulation of the Actin Filament

    Energy Technology Data Exchange (ETDEWEB)

    Splettstoesser, Thomas [University of Heidelberg; Holmes, Kenneth [Max Planck Institute, Heidelberg, Germany; Noe, Frank [DFG Research Center Matheon, FU Berlin, Germany; Smith, Jeremy C [ORNL

    2011-01-01

    Actin is a major structural protein of the eukaryotic cytoskeleton and enables cell motility. Here, we present a model of the actin filament (F-actin) that not only incorporates the global structure of the recently published model by Oda et al. but also conserves internal stereochemistry. A comparison is made using molecular dynamics simulation of the model with other recent F-actin models. A number of structural determents such as the protomer propeller angle, the number of hydrogen bonds, and the structural variation among the protomers are analyzed. The MD comparison is found to reflect the evolution in quality of actin models over the last 6 years. In addition, simulations of the model are carried out in states with both ADP or ATP bound and local hydrogen-bonding differences characterized.

  14. A family of dynamic models for large-eddy simulation

    Science.gov (United States)

    Carati, D.; Jansen, K.; Lund, T.

    1995-01-01

    Since its first application, the dynamic procedure has been recognized as an effective means to compute rather than prescribe the unknown coefficients that appear in a subgrid-scale model for Large-Eddy Simulation (LES). The dynamic procedure is usually used to determine the nondimensional coefficient in the Smagorinsky (1963) model. In reality the procedure is quite general and it is not limited to the Smagorinsky model by any theoretical or practical constraints. The purpose of this note is to consider a generalized family of dynamic eddy viscosity models that do not necessarily rely on the local equilibrium assumption built into the Smagorinsky model. By invoking an inertial range assumption, it will be shown that the coefficients in the new models need not be nondimensional. This additional degree of freedom allows the use of models that are scaled on traditionally unknown quantities such as the dissipation rate. In certain cases, the dynamic models with dimensional coefficients are simpler to implement, and allow for a 30% reduction in the number of required filtering operations.

  15. A Fault Evolution Model Including the Rupture Dynamic Simulation

    Science.gov (United States)

    Wu, Y.; Chen, X.

    2011-12-01

    We perform a preliminary numerical simulation of seismicity and stress evolution along a strike-slip fault in a 3D elastic half space. Following work of Ben-Zion (1996), the fault geometry is devised as a vertical plane which is about 70 km long and 17 km wide, comparable to the size of San Andreas Fault around Parkfield. The loading mechanism is described by "backslip" method. The fault failure is governed by a static/kinetic friction law, and induced stress transfer is calculated with Okada's static solution. In order to track the rupture propagation in detail, we allow induced stress to propagate through the medium at the shear wave velocity by introducing a distance-dependent time delay to responses to stress changes. Current simulation indicates small to moderate earthquakes following the Gutenberg-Richter law and quasi-periodical characteristic large earthquakes, which are consistent with previous work by others. Next we will consider introducing a more realistic friction law, namely, the laboratory-derived rate- and state- dependent law, which can simulate more realistic and complicated sliding behavior such as the stable and unstable slip, the aseismic sliding and the slip nucleation process. In addition, the long duration of aftershocks is expected to be reproduced due to this time-dependent friction law, which is not available in current seismicity simulation. The other difference from previous work is that we are trying to include the dynamic ruptures in this study. Most previous study on seismicity simulation is based on the static solution when dealing with failure induced stress changes. However, studies of numerical simulation of rupture dynamics have revealed lots of important details which are missing in the quasi-static/quasi- dynamic simulation. For example, dynamic simulations indicate that the slip on the ground surface becomes larger if the dynamic rupture process reaches the free surface. The concentration of stress on the propagating crack

  16. The fractional-nonlinear robotic manipulator: Modeling and dynamic simulations

    Science.gov (United States)

    David, S. A.; Balthazar, J. M.; Julio, B. H. S.; Oliveira, C.

    2012-11-01

    In this paper, we applied the Riemann-Liouville approach and the fractional Euler-Lagrange equations in order to obtain the fractional-order nonlinear dynamics equations of a two link robotic manipulator. The aformentioned equations have been simulated for several cases involving: integer and non-integer order analysis, with and without external forcing acting and some different initial conditions. The fractional nonlinear governing equations of motion are coupled and the time evolution of the angular positions and the phase diagrams have been plotted to visualize the effect of fractional order approach. The new contribution of this work arises from the fact that the dynamics equations of a two link robotic manipulator have been modeled with the fractional Euler-Lagrange dynamics approach. The results reveal that the fractional-nonlinear robotic manipulator can exhibit different and curious behavior from those obtained with the standard dynamical system and can be useful for a better understanding and control of such nonlinear systems.

  17. Structural considerations for a software life cycle dynamic simulation model

    Science.gov (United States)

    Tausworthe, R. C.; Mckenzie, M.; Lin, C. Y.

    1983-01-01

    This paper presents the results of a preliminary study into the prospects for simulating the software implementation and maintenance life cycle process, with the aim of producing a computerized tool for use by management and software engineering personnel in project planning, tradeoff studies involving product, environmental, situational, and technological factors, and training. The approach taken is the modular application of a 'flow of resource' concept to the systems dynamics simulation modeling technique. The software life cycle process is represented as a number of stochastic, time-varying, interacting work tasks that each achieves one of the project milestones. Each task is characterized by the item produced, the personnel applied, and the budgetary profile.

  18. cellGPU: Massively parallel simulations of dynamic vertex models

    Science.gov (United States)

    Sussman, Daniel M.

    2017-10-01

    Vertex models represent confluent tissue by polygonal or polyhedral tilings of space, with the individual cells interacting via force laws that depend on both the geometry of the cells and the topology of the tessellation. This dependence on the connectivity of the cellular network introduces several complications to performing molecular-dynamics-like simulations of vertex models, and in particular makes parallelizing the simulations difficult. cellGPU addresses this difficulty and lays the foundation for massively parallelized, GPU-based simulations of these models. This article discusses its implementation for a pair of two-dimensional models, and compares the typical performance that can be expected between running cellGPU entirely on the CPU versus its performance when running on a range of commercial and server-grade graphics cards. By implementing the calculation of topological changes and forces on cells in a highly parallelizable fashion, cellGPU enables researchers to simulate time- and length-scales previously inaccessible via existing single-threaded CPU implementations. Program Files doi:http://dx.doi.org/10.17632/6j2cj29t3r.1 Licensing provisions: MIT Programming language: CUDA/C++ Nature of problem: Simulations of off-lattice "vertex models" of cells, in which the interaction forces depend on both the geometry and the topology of the cellular aggregate. Solution method: Highly parallelized GPU-accelerated dynamical simulations in which the force calculations and the topological features can be handled on either the CPU or GPU. Additional comments: The code is hosted at https://gitlab.com/dmsussman/cellGPU, with documentation additionally maintained at http://dmsussman.gitlab.io/cellGPUdocumentation

  19. Modeling and Simulating Dynamics of Missiles with Deflectable Nose Control

    Institute of Scientific and Technical Information of China (English)

    Gao Yuan; Gu Liangxian; Pan Lei

    2009-01-01

    This article investigates the dynamic characteristics of deflectable nose missiles with rotary single-channel control. After introduction of effective attack and sideslip angles as well as quasi-body coordinates based on the spin characteristics of the missile's body, an integrated rigid kinetic model of missile with deflectable nose control is set up in the quasi-body coordinates considering the interaction between the missile's nose and body by using rootless multi-rigid-body system dynamics and is linearized. Then an analysis with simulation is conducted to investigate the coupling characteristics between the channels, the influences of nose deflection on the body and the dynamic characteristics of missile's body. The results indicate that various channels of missiles with deflectable nose control are coupled cross-linked; the nose deflection tends to make the body move in the opposite direction and, finally, evidences the correctness and reasonability of the kinetic model proposed by this article.

  20. Dynamic wind turbine models in power system simulation tool

    DEFF Research Database (Denmark)

    Hansen, Anca D.; Iov, Florin; Sørensen, Poul

    This report presents a collection of models and control strategies developed and implemented in the power system simulation tool PowerFactory DIgSILENT for different wind turbine concepts. It is the second edition of Risø-R-1400(EN) and it gathers and describes a whole wind turbine model database...... strategies have different goals e.g. fast response over disturbances, optimum power efficiency over a wider range of wind speeds, voltage ride-through capability including grid support. A dynamic model of a DC connection for active stall wind farms to the grid including the control is also implemented...

  1. First Principles Modelling of Shape Memory Alloys Molecular Dynamics Simulations

    CERN Document Server

    Kastner, Oliver

    2012-01-01

    Materials sciences relate the macroscopic properties of materials to their microscopic structure and postulate the need for holistic multiscale research. The investigation of shape memory alloys is a prime example in this regard. This particular class of materials exhibits strong coupling of temperature, strain and stress, determined by solid state phase transformations of their metallic lattices. The present book presents a collection of simulation studies of this behaviour. Employing conceptually simple but comprehensive models, the fundamental material properties of shape memory alloys are qualitatively explained from first principles. Using contemporary methods of molecular dynamics simulation experiments, it is shown how microscale dynamics may produce characteristic macroscopic material properties. The work is rooted in the materials sciences of shape memory alloys and  covers  thermodynamical, micro-mechanical  and crystallographical aspects. It addresses scientists in these research fields and thei...

  2. Dynamic Modelling And Simulation Of Sit To Stand On Simmechanics

    Directory of Open Access Journals (Sweden)

    Kasım Serbest

    2012-06-01

    Full Text Available In this study, simulation of developed an inverse dynamics model to analysis of sit to stand which is the one of the essential tasks of daily function was carried out. The human body has been composed as a total of 6 rigid- open loop-body model consisted of a foot, a leg, a thigh, a trunk, an arm and a forearm using SimMechanics (2.7.1. Motion of the subject whose anthropometric properties transferred to the SimMechanics model has been viewed with a video camera to drive the joints. The reaction forces when the subject placed on reflective markers performs movements (standing from 20 cm, 40 cm and 50 cm height have been measured by the force plate. It has been benefited by codes created with MATLAB (7.6.0 to digitize monitored the two- dimensional movements. The calculated vertical ground reaction forces, as a result of the simulation of the inverse dynamics model on SimMechanics, have been compared with the measured vertical ground reaction forces and it has been observed the results are close to each other when the subject performs the movements. This study has been shown that SimMechanics was successful to analyse human movements. It is possible to perform different analysis thanks to its flexible structure of the model.

  3. Dynamic Modeling and Simulation of an Underactuated System

    Science.gov (United States)

    Libardo Duarte Madrid, Juan; Ospina Henao, P. A.; González Querubín, E.

    2017-06-01

    In this paper, is used the Lagrangian classical mechanics for modeling the dynamics of an underactuated system, specifically a rotary inverted pendulum that will have two equations of motion. A basic design of the system is proposed in SOLIDWORKS 3D CAD software, which based on the material and dimensions of the model provides some physical variables necessary for modeling. In order to verify the results obtained, a comparison the CAD model simulated in the environment SimMechanics of MATLAB software with the mathematical model who was consisting of Euler-Lagrange’s equations implemented in Simulink MATLAB, solved with the ODE23tb method, included in the MATLAB libraries for the solution of systems of equations of the type and order obtained. This article also has a topological analysis of pendulum trajectories through a phase space diagram, which allows the identification of stable and unstable regions of the system.

  4. Dynamic Modeling and Simulation of a Rotational Inverted Pendulum

    Science.gov (United States)

    Duart, J. L.; Montero, B.; Ospina, P. A.; González, E.

    2017-01-01

    This paper presents an alternative way to the dynamic modeling of a rotational inverted pendulum using the classic mechanics known as Euler-Lagrange allows to find motion equations that describe our model. It also has a design of the basic model of the system in SolidWorks software, which based on the material and dimensions of the model provides some physical variables necessary for modeling. In order to verify the theoretical results, It was made a contrast between the solutions obtained by simulation SimMechanics-Matlab and the system of equations Euler-Lagrange, solved through ODE23tb method included in Matlab bookstores for solving equations systems of the type and order obtained. This article comprises a pendulum trajectory analysis by a phase space diagram that allows the identification of stable and unstable regions of the system.

  5. A Modal Model to Simulate Typical Structural Dynamic Nonlinearity

    Energy Technology Data Exchange (ETDEWEB)

    Pacini, Benjamin Robert [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Mayes, Randall L. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Roettgen, Daniel R [Univ. of Wisconsin, Madison, WI (United States)

    2015-10-01

    Some initial investigations have been published which simulate nonlinear response with almost traditional modal models: instead of connecting the modal mass to ground through the traditional spring and damper, a nonlinear Iwan element was added. This assumes that the mode shapes do not change with amplitude and there are no interactions between modal degrees of freedom. This work expands on these previous studies. An impact experiment is performed on a structure which exhibits typical structural dynamic nonlinear response, i.e. weak frequency dependence and strong damping dependence on the amplitude of vibration. Use of low level modal test results in combination with high level impacts are processed using various combinations of modal filtering, the Hilbert Transform and band-pass filtering to develop response data that are then fit with various nonlinear elements to create a nonlinear pseudo-modal model. Simulations of forced response are compared with high level experimental data for various nonlinear element assumptions.

  6. Analyzing, Modeling, and Simulation for Human Dynamics in Social Network

    Directory of Open Access Journals (Sweden)

    Yunpeng Xiao

    2012-01-01

    Full Text Available This paper studies the human behavior in the top-one social network system in China (Sina Microblog system. By analyzing real-life data at a large scale, we find that the message releasing interval (intermessage time obeys power law distribution both at individual level and at group level. Statistical analysis also reveals that human behavior in social network is mainly driven by four basic elements: social pressure, social identity, social participation, and social relation between individuals. Empirical results present the four elements' impact on the human behavior and the relation between these elements. To further understand the mechanism of such dynamic phenomena, a hybrid human dynamic model which combines “interest” of individual and “interaction” among people is introduced, incorporating the four elements simultaneously. To provide a solid evaluation, we simulate both two-agent and multiagent interactions with real-life social network topology. We achieve the consistent results between empirical studies and the simulations. The model can provide a good understanding of human dynamics in social network.

  7. A particle based simulation model for glacier dynamics

    Directory of Open Access Journals (Sweden)

    J. A. Åström

    2013-10-01

    Full Text Available A particle-based computer simulation model was developed for investigating the dynamics of glaciers. In the model, large ice bodies are made of discrete elastic particles which are bound together by massless elastic beams. These beams can break, which induces brittle behaviour. At loads below fracture, beams may also break and reform with small probabilities to incorporate slowly deforming viscous behaviour in the model. This model has the advantage that it can simulate important physical processes such as ice calving and fracturing in a more realistic way than traditional continuum models. For benchmarking purposes the deformation of an ice block on a slip-free surface was compared to that of a similar block simulated with a Finite Element full-Stokes continuum model. Two simulations were performed: (1 calving of an ice block partially supported in water, similar to a grounded marine glacier terminus, and (2 fracturing of an ice block on an inclined plane of varying basal friction, which could represent transition to fast flow or surging. Despite several approximations, including restriction to two-dimensions and simplified water-ice interaction, the model was able to reproduce the size distributions of the debris observed in calving, which may be approximated by universal scaling laws. On a moderate slope, a large ice block was stable and quiescent as long as there was enough of friction against the substrate. For a critical length of frictional contact, global sliding began, and the model block disintegrated in a manner suggestive of a surging glacier. In this case the fragment size distribution produced was typical of a grinding process.

  8. Description of waste pretreatment and interfacing systems dynamic simulation model

    Energy Technology Data Exchange (ETDEWEB)

    Garbrick, D.J.; Zimmerman, B.D.

    1995-05-01

    The Waste Pretreatment and Interfacing Systems Dynamic Simulation Model was created to investigate the required pretreatment facility processing rates for both high level and low level waste so that the vitrification of tank waste can be completed according to the milestones defined in the Tri-Party Agreement (TPA). In order to achieve this objective, the processes upstream and downstream of the pretreatment facilities must also be included. The simulation model starts with retrieval of tank waste and ends with vitrification for both low level and high level wastes. This report describes the results of three simulation cases: one based on suggested average facility processing rates, one with facility rates determined so that approximately 6 new DSTs are required, and one with facility rates determined so that approximately no new DSTs are required. It appears, based on the simulation results, that reasonable facility processing rates can be selected so that no new DSTs are required by the TWRS program. However, this conclusion must be viewed with respect to the modeling assumptions, described in detail in the report. Also included in the report, in an appendix, are results of two sensitivity cases: one with glass plant water recycle steams recycled versus not recycled, and one employing the TPA SST retrieval schedule versus a more uniform SST retrieval schedule. Both recycling and retrieval schedule appear to have a significant impact on overall tank usage.

  9. Virtual-Wall Model for Molecular Dynamics Simulation

    Directory of Open Access Journals (Sweden)

    Lijuan Qian

    2016-12-01

    Full Text Available A large number of molecules are usually required to model atomic walls in molecular dynamics simulations. A virtual-wall model is proposed in this study to describe fluid-wall molecular interactions, for reducing the computational time. The infinite repetition of unit cell structures within the atomic wall causes the periodicity of the force acting on a fluid molecule from the wall molecules. This force is first calculated and then stored in the memory. A fluid molecule appearing in the wall force field is subjected to the force from the wall molecules. The force can then be determined by the position of the molecule relative to the wall. This model avoids excessive calculations of fluid-wall interactions and reduces the computational time drastically. The time reduction is significant for small fluid density and channel height. The virtual-wall model is applied to Poiseuille and Couette flows, and to a flow in a channel with a rough surface. Results of the virtual and atomic wall simulations agree well with each other, thereby indicating the usefulness of the virtual-wall model. The appropriate bin size and cut-off radius in the virtual-wall model are also discussed.

  10. ARCHITECTURAL LARGE CONSTRUCTED ENVIRONMENT. MODELING AND INTERACTION USING DYNAMIC SIMULATIONS

    Directory of Open Access Journals (Sweden)

    P. Fiamma

    2012-09-01

    Full Text Available How to use for the architectural design, the simulation coming from a large size data model? The topic is related to the phase coming usually after the acquisition of the data, during the construction of the model and especially after, when designers must have an interaction with the simulation, in order to develop and verify their idea. In the case of study, the concept of interaction includes the concept of real time "flows". The work develops contents and results that can be part of the large debate about the current connection between "architecture" and "movement". The focus of the work, is to realize a collaborative and participative virtual environment on which different specialist actors, client and final users can share knowledge, targets and constraints to better gain the aimed result. The goal is to have used a dynamic micro simulation digital resource that allows all the actors to explore the model in powerful and realistic way and to have a new type of interaction in a complex architectural scenario. On the one hand, the work represents a base of knowledge that can be implemented more and more; on the other hand the work represents a dealt to understand the large constructed architecture simulation as a way of life, a way of being in time and space. The architectural design before, and the architectural fact after, both happen in a sort of "Spatial Analysis System". The way is open to offer to this "system", knowledge and theories, that can support architectural design work for every application and scale. We think that the presented work represents a dealt to understand the large constructed architecture simulation as a way of life, a way of being in time and space. Architecture like a spatial configuration, that can be reconfigurable too through designing.

  11. Dynamic models of staged gasification processes. Documentation of gasification simulator; Dynamiske modeller a f trinopdelte forgasningsprocesser. Dokumentation til forgasser simulator

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2005-02-15

    In connection with the ERP project 'Dynamic modelling of staged gasification processes' a gasification simulator has been constructed. The simulator consists of: a mathematical model of the gasification process developed at Technical University of Denmark, a user interface programme, IGSS, and a communication interface between the two programmes. (BA)

  12. Dynamic Response of Linear Mechanical Systems Modeling, Analysis and Simulation

    CERN Document Server

    Angeles, Jorge

    2012-01-01

    Dynamic Response of Linear Mechanical Systems: Modeling, Analysis and Simulation can be utilized for a variety of courses, including junior and senior-level vibration and linear mechanical analysis courses. The author connects, by means of a rigorous, yet intuitive approach, the theory of vibration with the more general theory of systems. The book features: A seven-step modeling technique that helps structure the rather unstructured process of mechanical-system modeling A system-theoretic approach to deriving the time response of the linear mathematical models of mechanical systems The modal analysis and the time response of two-degree-of-freedom systems—the first step on the long way to the more elaborate study of multi-degree-of-freedom systems—using the Mohr circle Simple, yet powerful simulation algorithms that exploit the linearity of the system for both single- and multi-degree-of-freedom systems Examples and exercises that rely on modern computational toolboxes for both numerical and symbolic compu...

  13. Modeling energy market dynamics using discrete event system simulation

    Energy Technology Data Exchange (ETDEWEB)

    Gutierrez-Alcaraz, G. [Department of Electrical and Electronics Engineering, Instituto Tecnologico de Morelia, Av. Tecnologico 1500, Col. Lomas de Santiaguito 58120, Morelia Michoacan (Mexico); Sheble, G.B. [Department of Electrical and Computer Engineering, Portland State University, Portland, OR 97207-0751 (United States)

    2009-10-15

    This paper proposes the use of Discrete Event System Simulation to study the interactions among fuel and electricity markets and consumers, and the decision-making processes of fuel companies (FUELCOs), generation companies (GENCOs), and consumers in a simple artificial energy market. In reality, since markets can reach a stable equilibrium or fail, it is important to observe how they behave in a dynamic framework. We consider a Nash-Cournot model in which marketers are depicted as Nash-Cournot players that determine supply to meet end-use consumption. Detailed engineering considerations such as transportation network flows are omitted, because the focus is upon the selection and use of appropriate market models to provide answers to policy questions. (author)

  14. Whole-body mathematical model for simulating intracranial pressure dynamics

    Science.gov (United States)

    Lakin, William D. (Inventor); Penar, Paul L. (Inventor); Stevens, Scott A. (Inventor); Tranmer, Bruce I. (Inventor)

    2007-01-01

    A whole-body mathematical model (10) for simulating intracranial pressure dynamics. In one embodiment, model (10) includes 17 interacting compartments, of which nine lie entirely outside of intracranial vault (14). Compartments (F) and (T) are defined to distinguish ventricular from extraventricular CSF. The vasculature of the intracranial system within cranial vault (14) is also subdivided into five compartments (A, C, P, V, and S, respectively) representing the intracranial arteries, capillaries, choroid plexus, veins, and venous sinus. The body's extracranial systemic vasculature is divided into six compartments (I, J, O, Z, D, and X, respectively) representing the arteries, capillaries, and veins of the central body and the lower body. Compartments (G) and (B) include tissue and the associated interstitial fluid in the intracranial and lower regions. Compartment (Y) is a composite involving the tissues, organs, and pulmonary circulation of the central body and compartment (M) represents the external environment.

  15. DYNAMIC MODEL AND SIMULATION OF EAF STEELMAKING PROCESS

    Institute of Scientific and Technical Information of China (English)

    Q. Li; X. Hong

    2003-01-01

    Based on mass and energy balances and theories of thermodynamics and kinetics, a dynamic model in conjunction with relative operation parameters was derived. With this model, the EAF process in later stage of scarp melting was dynamically described,including time dependent variations of bath temperature, slag quantity, compositions of steel, slag and off-gas, etc. Steelmaking process in a domestic 100 ton UHP AC EAF was chosen as a computational example, and the simulated variations of temperature of hot metal and element contents was shown consistent with the actual process measurements within average error scopes of |△T| ≤15K, |[△%C]| ≤0.036,|[△%Si]| ≤0.00027, |[△%Mn]| ≤0.002, |[△%P]| ≤0.00089 and |[△%S]| ≤0.001 respectively at the test points. The model will be extended to predict the whole production process including scrap melting procedure and evaluate its energy and material consumption, the production efficiency, etc., which will provide assistance for the improvement of EAF operation and control.

  16. Molecular dynamics simulations of water within models of ion channels.

    Science.gov (United States)

    Breed, J; Sankararamakrishnan, R; Kerr, I D; Sansom, M S

    1996-04-01

    The transbilayer pores formed by ion channel proteins contain extended columns of water molecules. The dynamic properties of such waters have been suggested to differ from those of water in its bulk state. Molecular dynamics simulations of ion channel models solvated within and at the mouths of their pores are used to investigate the dynamics and structure of intra-pore water. Three classes of channel model are investigated: a) parallel bundles of hydrophobic (Ala20) alpha-helices; b) eight-stranded hydrophobic (Ala10) antiparallel beta-barrels; and c) parallel bundles of amphipathic alpha-helices (namely, delta-toxin, alamethicin, and nicotinic acetylcholine receptor M2 helix). The self-diffusion coefficients of water molecules within the pores are reduced significantly relative to bulk water in all of the models. Water rotational reorientation rates are also reduced within the pores, particularly in those pores formed by alpha-helix bundles. In the narrowest pore (that of the Ala20 pentameric helix bundle) self-diffusion coefficients and reorientation rates of intra-pore waters are reduced by approximately an order of magnitude relative to bulk solvent. In Ala20 helix bundles the water dipoles orient antiparallel to the helix dipoles. Such dipole/dipole interaction between water and pore may explain how water-filled ion channels may be formed by hydrophobic helices. In the bundles of amphipathic helices the orientation of water dipoles is modulated by the presence of charged side chains. No preferential orientation of water dipoles relative to the pore axis is observed in the hydrophobic beta-barrel models.

  17. Modeling and dynamic simulation of ultraviolet induced growing interfaces

    Science.gov (United States)

    Flicstein, J.; Guillonneau, E.; Pata, S.; Kee Chun, L. S.; Palmier, J. F.; Daguet, C.; Courant, J. L.

    1999-01-01

    A solid-on-solid (SOS) model to simulate SiN:H dynamic surface characteristics in ultraviolet chemical vapor deposition (CVD) onto indium phosphide is presented. It is recognized that the nucleation process occurs at an UV induced active charged center on the surface of the substrate. Photolysis rates are determined using bond dissociation energies for molecular processes to generate active adsorbed species. The microscopic activation energy in elementary processes depends on the configuration of neighbouring atoms. Monte Carlo-Metropolis method using microscopic activation energy barriers is taken into account in molecular processes by a three-dimensional algorithm. The model includes lattice coordination and atom-atom interactions out to third-nearest neighbours. The molecular events are chosen with a probability of occurrence that depends on the kinetic rates at each atomic site. Stable incorporation of main species is enabled. Three-dimensional simulation of a growing interface indicates validation of a thermally activated rough-smooth transition for submicronic thick layers in the Kardar-Parisi-Zhang model.

  18. Studies of climate dynamics with innovative global-model simulations

    Science.gov (United States)

    Shi, Xiaoming

    Climate simulations with different degrees of idealization are essential for the development of our understanding of the climate system. Studies in this dissertation employ carefully designed global-model simulations for the goal of gaining theoretical and conceptual insights into some problems of climate dynamics. Firstly, global warming-induced changes in extreme precipitation are investigated using a global climate model with idealized geography. The precipitation changes over an idealized north-south mid-latitude mountain barrier at the western margin of an otherwise flat continent are studied. The intensity of the 40 most intense events on the western slopes increases by about ~4°C of surface warming. In contrast, the intensity of the top 40 events on the eastern mountain slopes increases at about ~6°C. This higher sensitivity is due to enhanced ascent during the eastern-slope events, which can be explained in terms of linear mountain-wave theory relating to global warming-induced changes in the upper-tropospheric static stability and the tropopause level. Dominated by different dynamical factors, changes in the intensity of extreme precipitation events over plains and oceans might differ from changes over mountains. So the response of extreme precipitation over mountains and flat areas are further compared using larger data sets of simulated extreme events over the two types of surfaces. It is found that the sensitivity of extreme precipitation to increases in global mean surface temperature is 3% per °C lower over mountains than over the oceans or the plains. The difference in sensitivity among these regions is not due to thermodynamic effects, but rather to differences between the gravity-wave dynamics governing vertical velocities over the mountains and the cyclone dynamics governing vertical motions over the oceans and plains. The strengthening of latent heating in the storms over oceans and plains leads to stronger ascent in the warming climate

  19. Spin-dynamics simulations of the antiferromagnetic triangular XY model*

    Science.gov (United States)

    Nho, Kwangsik; Landau, D. P.

    2002-03-01

    Using Monte Carlo and spin-dynamics methods, we have simulated the dynamic behavior of the classical, antiferromagnetic XY model on a triangular lattice. The temporal evolutions of spin configurations were obtained by solving numerically the coupled equations of motion for each spin using fourth-order Suzuki-Trotter decompositions of exponential operators. From space-and time-displaced spin-spin correlation functions and their space-time Fourier transforms we obtained the dynamic structure factor S(q,w) for momentum q and frequency w. Below T_c, where long-range order appears in the staggered chirality[1], S(q,w) exhibits very strong and sharp spin-wave peaks in the in-plane-component S^xx. We also observe two-spin-wave peaks at low w and an almost dispersionless domain-wall peak at high w. Above T_c, a weak spin-wave peak persists but the domain-wall peak disappears for all q. We have calculated the dispersion relation and the linewidth of the spin-wave peak in S^xx by fitting the line shape to simple Lorentzians. *Supported by NSF [1] D.H. Lee, J.D. Joannopoulos, J.W. Negele, and D.P. Landau, Phys. Rev. Lett. 52, 433 (1984)

  20. DYNAMIC SURFACE BOUNDARY-CONDITIONS - A SIMPLE BOUNDARY MODEL FOR MOLECULAR-DYNAMICS SIMULATIONS

    NARCIS (Netherlands)

    JUFFER, AH; BERENDSEN, HJC

    1993-01-01

    A simple model for the treatment of boundaries in molecular dynamics simulations is presented. The method involves the positioning of boundary atoms on a surface that surrounds a system of interest. The boundary atoms interact with the inner region and represent the effect of atoms outside the surfa

  1. Regional Dynamic Simulation Modeling and Analysis of Integrated Energy Futures

    Energy Technology Data Exchange (ETDEWEB)

    MALCZYNSKI, LEONARD A.; BEYELER, WALTER E.; CONRAD, STEPHEN H.; HARRIS, DAVID B; REXROTH, PAUL E.; BAKER, ARNOLD B.

    2002-11-01

    The Global Energy Futures Model (GEFM) is a demand-based, gross domestic product (GDP)-driven, dynamic simulation tool that provides an integrated framework to model key aspects of energy, nuclear-materials storage and disposition, environmental effluents from fossil and non fossil energy and global nuclear-materials management. Based entirely on public source data, it links oil, natural gas, coal, nuclear and renewable energy dynamically to greenhouse-gas emissions and 12 other measures of environmental impact. It includes historical data from 1990 to 2000, is benchmarked to the DOE/EIA/IEO 2001 [5] Reference Case for 2000 to 2020, and extrapolates energy demand through the year 2050. The GEFM is globally integrated, and breaks out five regions of the world: United States of America (USA), the Peoples Republic of China (China), the former Soviet Union (FSU), the Organization for Economic Cooperation and Development (OECD) nations excluding the USA (other industrialized countries), and the rest of the world (ROW) (essentially the developing world). The GEFM allows the user to examine a very wide range of ''what if'' scenarios through 2050 and to view the potential effects across widely dispersed, but interrelated areas. The authors believe that this high-level learning tool will help to stimulate public policy debate on energy, environment, economic and national security issues.

  2. Spin Dynamics simulations of the dynamic properties of classical models for magnetic materials

    Science.gov (United States)

    Bunker, Alex; Landau, D. P.

    1998-03-01

    The Spin Dynamics simulation technique, which has had considerable success for the study of critical properties of classical Heisenberg antiferromagnets(A. Bunker, K. Chen, and D. P. Landau Phys. Rev. B) \\underline54, 9259 (1996), has been used to determine more general properties for a wider range of materials. A general spin dynamics program has been developed which can determine the dynamic structure factor, S(q,ω), in the [100], [110], and [111] directions for a wide range of classical magnetic models at any temperature desired. We have simulated the magnetic dynamics in the ordered phase of the isotropic Heisenberg model with both ferromagnetic and antiferromagnetic coupling on L×L×L BCC and SC lattices. Outside of the critical regime relatively small lattice sizes of L = 12, 24 could be used. From our simulation we have determined the stiffness coefficient and the spin relaxation rate which were compared to both experimental(J. Als-Nielsen in Phase Transitions and Critical Phenomena), ed. C. Domb, M. S. Green, Academic Press, (1976) and theoretical results. We have performed the same simulation with anisotropy appropriate for MnF2 and FeF_2. Research supported in part by the NSF

  3. Flight Dynamics Simulation Modeling and Control of a Large Flexible Tiltrotor Aircraft

    Science.gov (United States)

    2014-09-01

    TECHNICAL REPORT CR-RDMR-AF-14-01 FLIGHT DYNAMICS SIMULATION MODELING AND CONTROL OF A LARGE FLEXIBLE TILTROTOR AIRCRAFT...September 2014 3. REPORT TYPE AND DATES COVERED Final 4. TITLE AND SUBTITLE Flight Dynamics Simulation Modeling and Control of a Large Flexible...18 298-102 i/ii (Blank) FLIGHT DYNAMICS SIMULATION MODELING AND CONTROL OF A LARGE FLEXIBLE TILTROTOR AIRCRAFT by Ondrej Juhasz Dissertation

  4. Object Oriented Toolbox for Modelling and Simulation of Dynamic Systems

    DEFF Research Database (Denmark)

    Thomsen, Per Grove; Poulsen, Mikael Zebbelin; Wagner, Falko Jens;

    1999-01-01

    Design and Implementation of a simulation toolbox based on Object Oriented modelling Techniques.Experimental implementation in C++ using the Godess ODE-solution platform.......Design and Implementation of a simulation toolbox based on Object Oriented modelling Techniques.Experimental implementation in C++ using the Godess ODE-solution platform....

  5. Quantum Dynamics Simulations for Modeling Experimental Pump-Probe Measurements

    Science.gov (United States)

    Pearson, Brett; Nayyar, Sahil; Liss, Kyle; Weinacht, Thomas

    2016-05-01

    Time-resolved studies of quantum dynamics have benefited greatly from developments in ultrafast table-top and free electron lasers. Advances in computer software and hardware have lowered the barrier for performing calculations such that relatively simple simulations allow for direct comparison with experimental results. We describe here a set of quantum dynamics calculations in low-dimensional molecular systems. The calculations incorporate coupled electronic-nuclear dynamics, including two interactions with an applied field and nuclear wave packet propagation. The simulations were written and carried out by undergraduates as part of a senior research project, with the specific goal of allowing for detailed interpretation of experimental pump-probe data (in additional to the pedagogical value).

  6. EMMD-Prony approach for dynamic validation of simulation models

    Institute of Scientific and Technical Information of China (English)

    Ruiyang Bai

    2015-01-01

    Model validation and updating is critical to model credi-bility growth. In order to assess model credibility quantitatively and locate model error precisely, a new dynamic validation method based on extremum field mean mode decomposition (EMMD) and the Prony method is proposed in this paper. Firstly, complex dy-namic responses from models and real systems are processed into stationary components by EMMD. These components always have definite physical meanings which can be the evidence about rough model error location. Secondly, the Prony method is applied to identify the features of each EMMD component. Amplitude si-milarity, frequency similarity, damping similarity and phase simi-larity are defined to describe the similarity of dynamic responses. Then quantitative validation metrics are obtained based on the improved entropy weight and energy proportion. Precise model error location is realized based on the physical meanings of these features. The application of this method in aircraft control er design provides evidence about its feasibility and usability.

  7. A perspective on modeling and simulation of complex dynamical systems

    Science.gov (United States)

    Åström, K. J.

    2011-09-01

    There has been an amazing development of modeling and simulation from its beginning in the 1920s, when the technology was available only at a handful of University groups who had access to a mechanical differential analyzer. Today, tools for modeling and simulation are available for every student and engineer. This paper gives a perspective on the development with particular emphasis on technology and paradigm shifts. Modeling is increasingly important for design and operation of complex natural and man-made systems. Because of the increased use of model based control such as Kalman filters and model predictive control, models are also appearing as components of feedback systems. Modeling and simulation are multidisciplinary, it is used in a wide variety of fields and their development have been strongly influenced by mathematics, numerics, computer science and computer technology.

  8. Interactive Dynamic-System Simulation

    CERN Document Server

    Korn, Granino A

    2010-01-01

    Showing you how to use personal computers for modeling and simulation, Interactive Dynamic-System Simulation, Second Edition provides a practical tutorial on interactive dynamic-system modeling and simulation. It discusses how to effectively simulate dynamical systems, such as aerospace vehicles, power plants, chemical processes, control systems, and physiological systems. Written by a pioneer in simulation, the book introduces dynamic-system models and explains how software for solving differential equations works. After demonstrating real simulation programs with simple examples, the author

  9. Dynamic simulation model for ultra supercritical 1 000 MW unit boilers%Dynamic simulation model for ultra supercritical 1000 MW unit boilers

    Institute of Scientific and Technical Information of China (English)

    XU Hui; XU Ershu

    2013-01-01

    On the basis of heat transfer characteristics of working fluid at different pressures inside the water wall tube and structure of the ultra supercritical 1 000 MW unit once through boiler in Jianbi Power Plant,the varying phase transformation point method was adopted to establish the moving-boundary dynamic simulation model of water wall in ultra supercritical once through boilers,especially the length variation of hot water section,evaporation section and superheat section against the load changing.On this basis,the real-time dynamic simulation model for ultra-supercritical 1 000 MW unit boiler in Jianbi Power Plant was built on the STAR-90 simulation platform.The dynamic and static characteristics test showed that,this model can simulate the unit's startup/shutdown process and some typical fault conditions accurately,and had good dynamic and static performance.

  10. Modeling of Protection in Dynamic Simulation Using Generic Relay Models and Settings

    Energy Technology Data Exchange (ETDEWEB)

    Samaan, Nader A.; Dagle, Jeffery E.; Makarov, Yuri V.; Diao, Ruisheng; Vallem, Mallikarjuna R.; Nguyen, Tony B.; Miller, Laurie E.; Vyakaranam, Bharat; Tuffner, Francis K.; Pai, M. A.; Conto, Jose; Kang, Sun Wook

    2016-07-19

    This paper shows how generic protection relay models available in planning tools can be augmented with settings that are based on NERC standards or best engineering practice. Selected generic relay models in Siemens PSS®E have been used in dynamic simulations in the proposed approach. Undervoltage, overvoltage, underfrequency, and overfrequency relays have been modeled for each generating unit. Distance-relay protection was modeled for transmission system protection. Two types of load-shedding schemes were modeled: underfrequency (frequency-responsive non-firm load shedding) and underfrequency and undervoltage firm load shedding. Several case studies are given to show the impact of protection devices on dynamic simulations. This is useful for simulating cascading outages.

  11. Model Establishment for Simulating Soil Organic Carbon Dynamics

    Institute of Scientific and Technical Information of China (English)

    HUANG Yao; LIU Shi-liang; SHEN Qi-rong; ZONG Liang-gang

    2002-01-01

    Assuming that decomposition of organic matter in soils follows the first-order kinetics reaction,a computer model was developed to simulate soil organic matter dynamics. Organic matter in soils is divided up into two parts that include incorporated organic carbon from crop residues or other organic fertilizer and soil intrinsic carbon. The incorporated organic carbon was assumed to consist of two components, labile-C and resistant-C. The model was represented by a differential equation of dCi/dt = Ki× fT × fw × fs × Ci ( i = l,r, S ) and an integral equation of Cit = Cio × EXP ( Ki X fT X fw X fs X t ). Effect of soil parameters of temperature, moisture and texture on the decomposition was functioned by the fT, fw and fs, respectively.Data from laboratory incubation experiments were used to determine the first-order decay rate Ki and the fraction of labile-C of crop residues by employing a nonlinear method. The values of K for the components of labile-C and resistant-C and the soil intrinsic carbon were evaluated to be 0. 025,0. 080 × 10-2 and 0. 065 ×10-3d-1, respectively. The labile-C fraction of wheat straw, wheat roots, rice straw and rice roots were0.50, 0.25, 0.40 and 0.20, respectively. These values are related to the initial residue carbon-to-nitrogen ratio ( C/N) and lignin content.

  12. SIRS Dynamics on Random Networks: Simulations and Analytical Models

    Science.gov (United States)

    Rozhnova, Ganna; Nunes, Ana

    The standard pair approximation equations (PA) for the Susceptible-Infective-Recovered-Susceptible (SIRS) model of infection spread on a network of homogeneous degree k predict a thin phase of sustained oscillations for parameter values that correspond to diseases that confer long lasting immunity. Here we present a study of the dependence of this oscillatory phase on the parameter k and of its relevance to understand the behaviour of simulations on networks. For k = 4, we compare the phase diagram of the PA model with the results of simulations on regular random graphs (RRG) of the same degree. We show that for parameter values in the oscillatory phase, and even for large system sizes, the simulations either die out or exhibit damped oscillations, depending on the initial conditions. This failure of the standard PA model to capture the qualitative behaviour of the simulations on large RRGs is currently being investigated.

  13. Stochastic simulation of HIV population dynamics through complex network modelling

    NARCIS (Netherlands)

    Sloot, P.M.A.; Ivanov, S.V.; Boukhanovsky, A.V.; van de Vijver, D.A.M.C.; Boucher, C.A.B.

    2008-01-01

    We propose a new way to model HIV infection spreading through the use of dynamic complex networks. The heterogeneous population of HIV exposure groups is described through a unique network degree probability distribution. The time evolution of the network nodes is modelled by a Markov process and

  14. Stochastic simulation of HIV population dynamics through complex network modelling

    NARCIS (Netherlands)

    Sloot, P. M. A.; Ivanov, S. V.; Boukhanovsky, A. V.; van de Vijver, D. A. M. C.; Boucher, C. A. B.

    We propose a new way to model HIV infection spreading through the use of dynamic complex networks. The heterogeneous population of HIV exposure groups is described through a unique network degree probability distribution. The time evolution of the network nodes is modelled by a Markov process and

  15. An Area-Aggregated Dynamic Traffic Simulation Model

    NARCIS (Netherlands)

    Knoop, V.L.; Hoogendoorn, S.P.

    2015-01-01

    Microscopic and macroscopic dynamic traffic models not fast enough to run in an optimization loop to coordinate traffic measures over areas of twice a trip length (50x50 km). Moreover, in strategic planning there are models with a spatial high level of detail, but lacking the features of traffic

  16. The Mobile Robot HILARE: Dynamic Modeling and Motion Simulation

    OpenAIRE

    M. Ghazal; A. Talezadeh; Taheri, M.; M. Nazemi-Zade

    2014-01-01

    To perform mission in variant environment, several types of mobile robot has been developed an implemented. The mobile robot HILARE is a known wheeled mobile robot which has two fixed wheels and an off-entered orientable wheel. Due to extended application of this robot, its dynamic analysis has attracted a great deal of interests. This article investigates dynamic modeling and motion analysis of the mobile robot HILARE. As the wheels of the robot have kinematic constraints, the constraints of...

  17. Simulation of Tailrace Hydrodynamics Using Computational Fluid Dynamics Models

    Energy Technology Data Exchange (ETDEWEB)

    Cook, Christopher B.; Richmond, Marshall C.

    2001-05-01

    This report investigates the feasibility of using computational fluid dynamics (CFD) tools to investigate hydrodynamic flow fields surrounding the tailrace zone below large hydraulic structures. Previous and ongoing studies using CFD tools to simulate gradually varied flow with multiple constituents and forebay/intake hydrodynamics have shown that CFD tools can provide valuable information for hydraulic and biological evaluation of fish passage near hydraulic structures. These studies however are incapable of simulating the rapidly varying flow fields that involving breakup of the free-surface, such as those through and below high flow outfalls and spillways. Although the use of CFD tools for these types of flow are still an active area of research, initial applications discussed in this report show that these tools are capable of simulating the primary features of these highly transient flow fields.

  18. The Use of the Articulated Total Body Model as a Robot Dynamics Simulation Tool

    Science.gov (United States)

    1988-07-01

    AARL-SR-90-512 AD-A235 930l[liill ~i 11111111111 iIII J The Use of the Articulated Total Body Model as a Robot Dynamics Simulation Tool Louise A...R 4. TITLE AND SUBTITLE S. FUNDING NUMBERS The Use of the Articulated Total Body Model as a Robot Dynamics Simulation Tool PE 62202F 6. AUTHOR(S) PR...Lagrange method. In this paper the use of the ATH model as a robot dynamics simulation tool is discussed and various simulations are demonstrated. For this

  19. Metal cluster fission: jellium model and Molecular dynamics simulations

    DEFF Research Database (Denmark)

    Lyalin, Andrey G.; Obolensky, Oleg I.; Solov'yov, Ilia;

    2004-01-01

    Fission of doubly charged sodium clusters is studied using the open-shell two-center deformed jellium model approximation and it ab initio molecular dynamic approach accounting for all electrons in the system. Results of calculations of fission reactions Na_10^2+ --> Na_7^+ + Na_3^+ and Na_18^2+ ...

  20. Selecting a dynamic simulation modeling method for health care delivery research-part 2: report of the ISPOR Dynamic Simulation Modeling Emerging Good Practices Task Force.

    Science.gov (United States)

    Marshall, Deborah A; Burgos-Liz, Lina; IJzerman, Maarten J; Crown, William; Padula, William V; Wong, Peter K; Pasupathy, Kalyan S; Higashi, Mitchell K; Osgood, Nathaniel D

    2015-03-01

    In a previous report, the ISPOR Task Force on Dynamic Simulation Modeling Applications in Health Care Delivery Research Emerging Good Practices introduced the fundamentals of dynamic simulation modeling and identified the types of health care delivery problems for which dynamic simulation modeling can be used more effectively than other modeling methods. The hierarchical relationship between the health care delivery system, providers, patients, and other stakeholders exhibits a level of complexity that ought to be captured using dynamic simulation modeling methods. As a tool to help researchers decide whether dynamic simulation modeling is an appropriate method for modeling the effects of an intervention on a health care system, we presented the System, Interactions, Multilevel, Understanding, Loops, Agents, Time, Emergence (SIMULATE) checklist consisting of eight elements. This report builds on the previous work, systematically comparing each of the three most commonly used dynamic simulation modeling methods-system dynamics, discrete-event simulation, and agent-based modeling. We review criteria for selecting the most suitable method depending on 1) the purpose-type of problem and research questions being investigated, 2) the object-scope of the model, and 3) the method to model the object to achieve the purpose. Finally, we provide guidance for emerging good practices for dynamic simulation modeling in the health sector, covering all aspects, from the engagement of decision makers in the model design through model maintenance and upkeep. We conclude by providing some recommendations about the application of these methods to add value to informed decision making, with an emphasis on stakeholder engagement, starting with the problem definition. Finally, we identify areas in which further methodological development will likely occur given the growing "volume, velocity and variety" and availability of "big data" to provide empirical evidence and techniques

  1. Real time modeling, simulation and control of dynamical systems

    CERN Document Server

    Mughal, Asif Mahmood

    2016-01-01

    This book introduces modeling and simulation of linear time invariant systems and demonstrates how these translate to systems engineering, mechatronics engineering, and biomedical engineering. It is organized into nine chapters that follow the lectures used for a one-semester course on this topic, making it appropriate for students as well as researchers. The author discusses state space modeling derived from two modeling techniques and the analysis of the system and usage of modeling in control systems design. It also contains a unique chapter on multidisciplinary energy systems with a special focus on bioengineering systems and expands upon how the bond graph augments research in biomedical and bio-mechatronics systems.

  2. Object Oriented Toolbox for Modelling and Simulation of Dynamical Systems

    DEFF Research Database (Denmark)

    Poulsen, Mikael Zebbelin; Wagner, Falko Jens; Thomsen, Per Grove

    1998-01-01

    This paper presents the results of an ongoing project, dealing with design and implementation of a simulation toolbox based on object oriented modelling techniques. The paper describes an experimental implementation of parts of such a toolbox in C++, and discusses the experiences drawn from...

  3. Study and case simulation of a regional dust model coupled with a nonhydrostatic dynamics model

    Institute of Scientific and Technical Information of China (English)

    CHENG Conglan; WANG Yingchun; LIU Weidong; ZHANG Xiaoling; XU Xiaofeng; XIE Pu

    2004-01-01

    A new regional dust model suitable for simulation and forecasting of dust storms over northern China was described. The dust model was developed by coupling the mesoscale dynamics model MM5 (the Fifth-Generation NCAR/Penn State Mesoscale Model) with a set of mass conservation equations for the particles. The model includes all the atmospheric physical processes of dust storms including occurrence, lifting, transport, and dry and wet deposition. It considers the parameterization of dry and wet deposition, the dust size distribution and microphysical processes in detail. The dust flux from the surface is parameterized based on the friction velocity, which is provided by the mesoscale nonhydrostatic dynamics model, which takes account of the vegetation coverage, land use, soil category, and soil moisture. This new dust model is used to simulate the dust storm that occurred on 19-21 March, 2002 in North China. The results show that there is high dust concentration and its movement is consistent with the surface weather record and satellite monitoring images of the observed dust storm. The simulated dust concentration coincides with the observation data of the particulate concentration of PM10 (dust particles smaller than 10 μm in diameter). The new numerical model also successfully simulates the formation and migration of the dust storm of 6-8 April, 2002 in North China.

  4. Modeling debris-flow runout patterns on two alpine fans with different dynamic simulation models

    Directory of Open Access Journals (Sweden)

    K. Schraml

    2015-02-01

    Full Text Available Predicting potential deposition areas of future debris-flow events is important for engineering hazard assessment in alpine regions. For this, numerical simulation models are commonly used tools. However, knowledge of appropriate model parameters is essential but often not available. In this study we use two numerical simulation models, RAMMS-DF (Rapid Mass Movement System – Debris Flow and DAN3D (Dynamic Analysis of Landslides in Three Dimensions, to back-calculate two well-documented debris-flow events in Austria and to compare the range and sensitivity of input parameters for the Voellmy flow model. All simulations are based on the same digital elevation model with a 1 m resolution and similar initial conditions. Our results show that both simulation tools are capable of matching observed deposition patterns. The best fit parameter set of μ [–] and ξ [m s−2] range between 0.07–0.11 and 200–300 m s−2, respectively, for RAMMS-DF, and 0.07–0.08 and 300–400 m s−2, respectively, for DAN3D. Sensitivity analyses show a higher sensitivity of model parameters for the DAN3D model than for the RAMMS-DF model. This study shall contribute to the evaluation of realistic model parameters for simulation of debris-flows in steep mountain catchments and highlights the sensitivity of the models.

  5. A computational fluid dynamics model for wind simulation:model implementation and experimental validation

    Institute of Scientific and Technical Information of China (English)

    Zhuo-dong ZHANG; Ralf WIELAND; Matthias REICHE; Roger FUNK; Carsten HOFFMANN; Yong LI; Michael SOMMER

    2012-01-01

    To provide physically based wind modelling for wind erosion research at regional scale,a 3D computational fluid dynamics (CFD) wind model was developed.The model was programmed in C language based on the Navier-Stokes equations,and it is freely available as open source.Integrated with the spatial analysis and modelling tool (SAMT),the wind model has convenient input preparation and powerful output visualization.To validate the wind model,a series of experiments was conducted in a wind tunnel.A blocking inflow experiment was designed to test the performance of the model on simulation of basic fluid processes.A round obstacle experiment was designed to check if the model could simulate the influences of the obstacle on wind field.Results show that measured and simulated wind fields have high correlations,and the wind model can simulate both the basic processes of the wind and the influences of the obstacle on the wind field.These results show the high reliability of the wind model.A digital elevation model (DEM) of an area (3800 m long and 1700 m wide) in the Xilingele grassland in Inner Mongolia (autonomous region,China) was applied to the model,and a 3D wind field has been successfully generated.The clear implementation of the model and the adequate validation by wind tunnel experiments laid a solid foundation for the prediction and assessment of wind erosion at regional scale.

  6. A Structural Reliability Business Process Modelling with System Dynamics Simulation

    OpenAIRE

    Lam, C. Y.; S.L. Chan; Ip, W.H.

    2010-01-01

    Business activity flow analysis enables organizations to manage structured business processes, and can thus help them to improve performance. The six types of business activities identified here (i.e., SOA, SEA, MEA, SPA, MSA and FIA) are correlated and interact with one another, and the decisions from any business activity form feedback loops with previous and succeeding activities, thus allowing the business process to be modelled and simulated. For instance, for any company that is eager t...

  7. Spin-dynamics simulations of the triangular antiferromagnetic XY model*

    Science.gov (United States)

    Nho, Kwangsik; Landau, D. P.

    2003-03-01

    Using Monte Carlo and spin-dynamics methods, we have studied the dynamic behavior of the classical, antiferromagnetic XY model on a triangular lattice. The temporal evolutions of spin configurations were obtained by solving numerically the coupled equations of motion for each spin using fourth-order Suzuki-Trotter decompositions of exponential operators. We calculated the dynamic structure factor S(q,w) for momentum q and frequency w. Below T_KT (Kosteritz-Thouless transition), both the in-plane (S^xx) and out-of-plane (S^zz) components exhibit very strong and sharp spin-wave peaks. Well above T_KT, S^xx and S^zz apparently display a central peak, and spin-wave signatures are still seen in S^zz. In addition, we also observed an almost dispersionless domain-wall peak at high w below Tc (Ising transition), where long-range order appears in the staggered chirality[1]. We found that our results demonstrate the consistency of the dynamic finite-size scaling theory for the characteristic frequency wm and S(q,w). *Supported by NSF [1] D.H. Lee, J.D. Joannopoulos, J.W. Negele, and D.P. Landau, Phys. Rev. Lett. 52, 433 (1984)

  8. Simulation modeling of wheeled vehicle dynamics on the stand "Roller"

    Directory of Open Access Journals (Sweden)

    G. O. Kotiev

    2014-01-01

    Full Text Available The tests are an integral part of the wheeled vehicle design, manufacturing, and operation. The need for their conducting arises from the research and experimental activities to assess the qualitative and quantitative characteristics of the vehicles in general, as well as the individual components and assemblies. It is obvious that a variety of design features of wheeled vehicles request a development of methods both for experimental studies and for creating the original bench equipment for these purposes.The main positive feature of bench tests of automotive engineering is a broad capability to control the combinations of traction loads, speed rates, and external input conditions. Here, the steady state conditions can be used for a long time, allowing all the necessary measurements to be made, including those with video and photo recording experiment.It is known that the benefits of test "M" type (using a roller dynamometer include a wide range of test modes, which do not depend on the climatic conditions, as well as a capability to use a computer-aided testing programs. At the same time, it is known that the main drawback of bench tests of full-size vehicle is that the tire rolling conditions on the drum mismatch to the real road pavements, which are difficult to simulate on the drum surface. This problem can be solved owing to wheeled vehicle tests at the benches "Roller" to be, in efficiency, the most preferable research method. The article gives a detailed presentation of developed at BMSTU approach to its solving.Problem of simulation mathematical modeling has been solved for the vehicle with the wheel formula 8 × 8, and individual wheel-drive.The simulation results have led to the conclusion that the proposed principle to simulate a vehicle rolling on a smooth non-deformable support base using a bench " Roller " by simulation modeling is efficient.

  9. Tapped granular column dynamics: simulations, experiments and modeling

    Science.gov (United States)

    Rosato, A. D.; Zuo, L.; Blackmore, D.; Wu, H.; Horntrop, D. J.; Parker, D. J.; Windows-Yule, C.

    2016-07-01

    This paper communicates the results of a synergistic investigation that initiates our long term research goal of developing a continuum model capable of predicting a variety of granular flows. We consider an ostensibly simple system consisting of a column of inelastic spheres subjected to discrete taps in the form of half sine wave pulses of amplitude a/ d and period τ . A three-pronged approach is used, consisting of discrete element simulations based on linear loading-unloading contacts, experimental validation, and preliminary comparisons with our continuum model in the form of an integro-partial differential equation.

  10. Large-Eddy Simulations of turbulent flows with lattice Boltzmann dynamics and dynamical system sub-grid models

    Institute of Scientific and Technical Information of China (English)

    2009-01-01

    In this paper, two sub-grid scale (SGS) models are introduced into the Lattice Boltzmann Method (LBM), i.e., the dynamics SGS model and the dynamical system SGS model, and applied to numerically solving three-dimensional high Re turbulent cavity flows. Results are compared with those obtained from the Smagorinsky model and direct numerical simulation for the same cases. It is shown that the method with LBM dynamics SGS model has advantages of fast computation speed, suitable to simulate high Re turbulent flows. In addition, it can capture detailed fine structures of turbulent flow fields. The method with LBM dynamical system SGS model dose not contain any adjustable parameters, and can be used in simulations of various complicated turbulent flows to obtain correct information of sub-grid flow field, such as the backscatter of energy transportation between large and small scales. A new average method of eliminating the inherent unphysical oscillation of LBM is also given in the paper.

  11. A simple dynamic model and transient simulation of the nuclear power reactor on microcomputers

    Energy Technology Data Exchange (ETDEWEB)

    Han, Yang Gee; Park, Cheol [Korea Atomic Energy Research Institute, Taejon (Korea, Republic of)

    1997-12-31

    A simple dynamic model is developed for the transient simulation of the nuclear power reactor. The dynamic model includes the normalized neutron kinetics model with reactivity feedback effects and the core thermal-hydraulics model. The main objective of this paper demonstrates the capability of the developed dynamic model to simulate various important variables of interest for a nuclear power reactor transient. Some representative results of transient simulations show the expected trends in all cases, even though no available data for comparison. In this work transient simulations are performed on a microcomputer using the DESIRE/N96T continuous system simulation language which is applicable to nuclear power reactor transient analysis. 3 refs., 9 figs. (Author)

  12. A Cell Dynamical System Model for Simulation of Continuum Dynamics of Turbulent Fluid Flows

    CERN Document Server

    Selvam, A M

    2006-01-01

    Atmospheric flows exhibit long-range spatiotemporal correlations manifested as the fractal geometry to the global cloud cover pattern concomitant with inverse power-law form for power spectra of temporal fluctuations of all scales ranging from turbulence (millimeters-seconds) to climate (thousands of kilometers-years). Long-range spatiotemporal correlations are ubiquitous to dynamical systems in nature and are identified as signatures of self-organized criticality. Standard models for turbulent fluid flows in meteorological theory cannot explain satisfactorily the observed multifractal (space-time) structures in atmospheric flows. Numerical models for simulation and prediction of atmospheric flows are subject to deterministic chaos and give unrealistic solutions. Deterministic chaos is a direct consequence of round-off error growth in iterative computations. Round-off error of finite precision computations doubles on an average at each step of iterative computations. Round-off error will propagate to the main...

  13. Analysis, simulation and visualization of 1D tapping via reduced dynamical models

    Science.gov (United States)

    Blackmore, Denis; Rosato, Anthony; Tricoche, Xavier; Urban, Kevin; Zou, Luo

    2014-04-01

    A low-dimensional center-of-mass dynamical model is devised as a simplified means of approximately predicting some important aspects of the motion of a vertical column comprised of a large number of particles subjected to gravity and periodic vertical tapping. This model is investigated first as a continuous dynamical system using analytical, simulation and visualization techniques. Then, by employing an approach analogous to that used to approximate the dynamics of a bouncing ball on an oscillating flat plate, it is modeled as a discrete dynamical system and analyzed to determine bifurcations and transitions to chaotic motion along with other properties. The predictions of the analysis are then compared-primarily qualitatively-with visualization and simulation results of the reduced continuous model, and ultimately with simulations of the complete system dynamics.

  14. Waste pretreatment and interfacing system dynamic simulation model (ITHINK model) FY-96 year-end report

    Energy Technology Data Exchange (ETDEWEB)

    Harmsen, R.W.

    1996-09-30

    The Waste Pretreatment and Interfacing Systems Dynamic Simulation (ITHINK) Model (see WHC-SD-WM-DR-013) was originally created to investigate the required pretreatment facility processing rates required to meet the Tri-Party Agreement (TPA) waste vitrification milestones. The TPA milestones are satisfied by retrieving the TX tank farm (salt cake) single-shell tanks (SSTs)first and by utilizing a relatively constant retrieval rate to the year 2018 when retrieval is completed.

  15. Dynamic Modeling and Simulation of a Commercial Naphtha Catalytic Reforming Process

    Institute of Scientific and Technical Information of China (English)

    胡永有; 徐巍华; 侯卫锋; 苏宏业; 褚健

    2005-01-01

    A first principles-based dynamic model for a continuous catalyst regeneration (CCR) platforming process, the UOP commercial naphtha catalytic reforming process, is developed in this paper. The lumping details of the naphtha feed and reaction scheme of the reaction model are given. The process model is composed of the reforming reaction model with catalyst deactivation, the furnace model and the separator model, which is capable of capturing the major dynamics that occurs in this process system. Dynamic simulations are performed based on Gear numerical algorithm and method of lines (MOL), a numerical technique dealing with partial differential equations (PDEs). The results of simulation are also presented. Dynamic responses caused by disturbances in the process system can be correctly predicted through simulations.

  16. Dynamical Modeling and Control Simulation of a Large Flexible Launch Vehicle

    Science.gov (United States)

    Du, Wei; Wie, Bong; Whorton, Mark

    2008-01-01

    This paper presents dynamical models of a large flexible launch vehicle. A complete set of coupled dynamical models of propulsion, aerodynamics, guidance and control, structural dynamics, fuel sloshing, and thrust vector control dynamics are described. Such dynamical models are used to validate NASA s SAVANT Simulink-based program which is being used for the preliminary flight control systems analysis and design of NASA s Ares-1 Crew Launch Vehicle. SAVANT simulation results for validating the performance and stability of an ascent phase autopilot system of Ares-1 are also presented.

  17. Dynamic wind turbine models in power system simulation tool DIgSILENT

    DEFF Research Database (Denmark)

    Hansen, A.D.; Jauch, C.; Sørensen, Poul Ejnar

    2004-01-01

    The present report describes the dynamic wind turbine models implemented in the power system simulation tool DIgSILENT (Version 12.0). The developed models are a part of the results of a national research project, whose overall objective is to create amodel database in different simulation tools....... The report contains both the description of DIgSILENT built-in models for the electrical components of a grid connected wind turbine (e.g. inductiongenerators, power converters, transformers) and the models developed by the user, in the dynamic simulation language DSL of DIgSILENT, for the non......-electrical components of the wind turbine (wind model, aerodynamic model, mechanical model). Theinitialisation issues on the wind turbine models into the power system simulation are also presented. However, the main attention in this report is drawn to the modelling at the system level of two wind turbine concepts: 1...

  18. Improving the Vegetation Dynamic Simulation in a Land Surface Model by Using a Statistical-dynamic Canopy Interception Scheme

    Institute of Scientific and Technical Information of China (English)

    LIANG Miaoling; XIE Zhenghui

    2008-01-01

    Canopy interception of incident precipitation, as a critical component of a forest's water budget, can affect the amount of water available to the soil, and ultimately vegetation distribution and function. In this paper, a statistical-dynamic approach based on leaf area index and statistical canopy interception is used to parameterize the canopy interception process. The statistical-dynamic canopy interception scheme is implemented into the Community Land Model with dynamic global vegetation model (CLM-DGVM) to improve its dynamic vegetation simulation. The simulation for continental China by the land surface model with the new canopy interception scheme shows that the new one reasonably represents the precipitation intercepted by the canopy. Moreover, the new scheme enhances the water availability in the root zone for vegetation growth, especially in the densely vegetated and semi-arid areas, and improves the model's performance of potential vegetation simulation.

  19. DBSolve Optimum: a software package for kinetic modeling which allows dynamic visualization of simulation results

    Directory of Open Access Journals (Sweden)

    Gizzatkulov Nail M

    2010-08-01

    Full Text Available Abstract Background Systems biology research and applications require creation, validation, extensive usage of mathematical models and visualization of simulation results by end-users. Our goal is to develop novel method for visualization of simulation results and implement it in simulation software package equipped with the sophisticated mathematical and computational techniques for model development, verification and parameter fitting. Results We present mathematical simulation workbench DBSolve Optimum which is significantly improved and extended successor of well known simulation software DBSolve5. Concept of "dynamic visualization" of simulation results has been developed and implemented in DBSolve Optimum. In framework of the concept graphical objects representing metabolite concentrations and reactions change their volume and shape in accordance to simulation results. This technique is applied to visualize both kinetic response of the model and dependence of its steady state on parameter. The use of the dynamic visualization is illustrated with kinetic model of the Krebs cycle. Conclusion DBSolve Optimum is a user friendly simulation software package that enables to simplify the construction, verification, analysis and visualization of kinetic models. Dynamic visualization tool implemented in the software allows user to animate simulation results and, thereby, present them in more comprehensible mode. DBSolve Optimum and built-in dynamic visualization module is free for both academic and commercial use. It can be downloaded directly from http://www.insysbio.ru.

  20. A new simulation model building process for use in dynamic systems integration research

    Science.gov (United States)

    Arbuckle, P. Douglas; Buttrill, Carey S.; Zeiler, Thomas A.

    1987-01-01

    A framework to build simulation models for aircraft dynamic systems integration is described. The objective of the framework is increased simulation model fidelity and reduced time required to develop and modify these models. The equations of motion for an elastic aircraft and their impact on the framework are discussed in broad terms. A software tool which automatically generates FORTRAN routines for tabular data lookups, the language used to develop a simulation model, and the structures for passing information into a simulation are discussed. A simulation variable nomenclature is presented. The framework has been applied to build an open-loop F/A-18 simulation model. This example model is used to illustrate model reduction issues. Current deficiencies in the framework are identified as areas for future research.

  1. Applying dynamic simulation modeling methods in health care delivery research-the SIMULATE checklist: report of the ISPOR simulation modeling emerging good practices task force.

    Science.gov (United States)

    Marshall, Deborah A; Burgos-Liz, Lina; IJzerman, Maarten J; Osgood, Nathaniel D; Padula, William V; Higashi, Mitchell K; Wong, Peter K; Pasupathy, Kalyan S; Crown, William

    2015-01-01

    Health care delivery systems are inherently complex, consisting of multiple tiers of interdependent subsystems and processes that are adaptive to changes in the environment and behave in a nonlinear fashion. Traditional health technology assessment and modeling methods often neglect the wider health system impacts that can be critical for achieving desired health system goals and are often of limited usefulness when applied to complex health systems. Researchers and health care decision makers can either underestimate or fail to consider the interactions among the people, processes, technology, and facility designs. Health care delivery system interventions need to incorporate the dynamics and complexities of the health care system context in which the intervention is delivered. This report provides an overview of common dynamic simulation modeling methods and examples of health care system interventions in which such methods could be useful. Three dynamic simulation modeling methods are presented to evaluate system interventions for health care delivery: system dynamics, discrete event simulation, and agent-based modeling. In contrast to conventional evaluations, a dynamic systems approach incorporates the complexity of the system and anticipates the upstream and downstream consequences of changes in complex health care delivery systems. This report assists researchers and decision makers in deciding whether these simulation methods are appropriate to address specific health system problems through an eight-point checklist referred to as the SIMULATE (System, Interactions, Multilevel, Understanding, Loops, Agents, Time, Emergence) tool. It is a primer for researchers and decision makers working in health care delivery and implementation sciences who face complex challenges in delivering effective and efficient care that can be addressed with system interventions. On reviewing this report, the readers should be able to identify whether these simulation modeling

  2. Semi-automatic simulation model generation of virtual dynamic networks for production flow planning

    Science.gov (United States)

    Krenczyk, D.; Skolud, B.; Olender, M.

    2016-08-01

    Computer modelling, simulation and visualization of production flow allowing to increase the efficiency of production planning process in dynamic manufacturing networks. The use of the semi-automatic model generation concept based on parametric approach supporting processes of production planning is presented. The presented approach allows the use of simulation and visualization for verification of production plans and alternative topologies of manufacturing network configurations as well as with automatic generation of a series of production flow scenarios. Computational examples with the application of Enterprise Dynamics simulation software comprising the steps of production planning and control for manufacturing network have been also presented.

  3. A New Boundary Model for Simulating Complex and Flexible Wall Bounded Domain in Dissipative Particle Dynamics

    Directory of Open Access Journals (Sweden)

    Saeid Mokhtarian

    2014-01-01

    Full Text Available Despite extensive area of applications, simulation of complex wall bounded problems or any deformable boundary is still a challenge in a Dissipative Particle Dynamics simulation. This limitation is rooted in the soft force nature of DPD and the fact that we need to use an antipenetration model for escaped particles. In the present paper, we propose a new model of antipenetration which preserves the conservation of linear momentum on the boundaries and enables us to simulate complex and flexible boundaries. Finally by performing numerical simulations, we demonstrate the validity of our new model.

  4. Simulating historical landscape dynamics using the landscape fire succession model LANDSUM version 4.0

    Science.gov (United States)

    Robert E. Keane; Lisa M. Holsinger; Sarah D. Pratt

    2006-01-01

    The range and variation of historical landscape dynamics could provide a useful reference for designing fuel treatments on today's landscapes. Simulation modeling is a vehicle that can be used to estimate the range of conditions experienced on historical landscapes. A landscape fire succession model called LANDSUMv4 (LANDscape SUccession Model version 4.0) is...

  5. Dynamic Simulation of an Organic Rankine Cycle—Detailed Model of a Kettle Boiler

    Directory of Open Access Journals (Sweden)

    Roberto Pili

    2017-04-01

    Full Text Available Organic Rankine Cycles (ORCs are nowadays a valuable technology to produce electricity from low and medium temperature heat sources, e.g., in geothermal, biomass and waste heat recovery applications. Dynamic simulations can help improve the flexibility and operation of such plants, and guarantee a better economic performance. In this work, a dynamic model for a multi-pass kettle evaporator of a geothermal ORC power plant has been developed and its dynamics have been validated against measured data. The model combines the finite volume approach on the tube side and a two-volume cavity on the shell side. To validate the dynamic model, a positive and a negative step function in heat source flow rate is applied. The simulation model performed well in both cases. The liquid level appeared the most challenging quantity to simulate. A better agreement in temperature was achieved by increasing the volume flow rate of the geothermal brine by 2% over the entire simulation. Measurement errors, discrepancies in working fluid and thermal brine properties and uncertainties in heat transfer correlations can account for this. In the future, the entire geothermal power plant will be simulated, and suggestions to improve its dynamics and control by means of simulations will be provided.

  6. Update: Advancement of Contact Dynamics Modeling for Human Spaceflight Simulation Applications

    Science.gov (United States)

    Brain, Thomas A.; Kovel, Erik B.; MacLean, John R.; Quiocho, Leslie J.

    2017-01-01

    Pong is a new software tool developed at the NASA Johnson Space Center that advances interference-based geometric contact dynamics based on 3D graphics models. The Pong software consists of three parts: a set of scripts to extract geometric data from 3D graphics models, a contact dynamics engine that provides collision detection and force calculations based on the extracted geometric data, and a set of scripts for visualizing the dynamics response with the 3D graphics models. The contact dynamics engine can be linked with an external multibody dynamics engine to provide an integrated multibody contact dynamics simulation. This paper provides a detailed overview of Pong including the overall approach and modeling capabilities, which encompasses force generation from contact primitives and friction to computational performance. Two specific Pong-based examples of International Space Station applications are discussed, and the related verification and validation using this new tool are also addressed.

  7. TIRE MODELS USED IN VEHICLE DYNAMIC APPLICATIONS AND THEIR USING IN VEHICLE ACCIDENT SIMULATIONS

    Directory of Open Access Journals (Sweden)

    Osman ELDOĞAN

    1995-01-01

    Full Text Available Wheel model is very important in vehicle modelling, it is because the contact between vehicle and road is achieved by wheel. Vehicle models can be dynamic models which are used in vehicle design, they can also be models used in accident simulations. Because of the importance of subject, many studies including theoretical, experimental and mixed type have been carried out. In this study, information is given about development of wheel modelling and research studies and also use of these modellings in traffic accident simulations.

  8. A dynamic process model of a natural gas combined cycle -- Model development with startup and shutdown simulations

    Energy Technology Data Exchange (ETDEWEB)

    Liese, Eric [U.S. DOE; Zitney, Stephen E. [U.S. DOE

    2013-01-01

    Research in dynamic process simulation for integrated gasification combined cycles (IGCC) with carbon capture has been ongoing at the National Energy Technology Laboratory (NETL), culminating in a full operator training simulator (OTS) and immersive training simulator (ITS) for use in both operator training and research. A derivative work of the IGCC dynamic simulator has been a modification of the combined cycle section to more closely represent a typical natural gas fired combined cycle (NGCC). This paper describes the NGCC dynamic process model and highlights some of the simulator’s current capabilities through a particular startup and shutdown scenario.

  9. A Dynamic Defense Modeling and Simulation Methodology using Semantic Web Services

    Directory of Open Access Journals (Sweden)

    Kangsun Lee

    2010-04-01

    Full Text Available Defense Modeling and Simulations require interoperable and autonomous federates in order to fully simulate complex behavior of war-fighters and to dynamically adapt themselves to various war-game events, commands and controls. In this paper, we propose a semantic web service based methodology to develop war-game simulations. Our methodology encapsulates war-game logic into a set of web services with additional semantic information in WSDL (Web Service Description Language and OWL (Web Ontology Language. By utilizing dynamic discovery and binding power of semantic web services, we are able to dynamically reconfigure federates according to various simulation events. An ASuW (Anti-Surface Warfare simulator is constructed to demonstrate the methodology and successfully shows that the level of interoperability and autonomy can be greatly improved.

  10. Co-simulation of dynamic systems in parallel and serial model configurations

    Energy Technology Data Exchange (ETDEWEB)

    Sweafford, Trevor [General Motors, Milford (United States); Yoon, Hwan Sik [The University of Alabama, Tuscaloosa (United States)

    2013-12-15

    Recent advancement in simulation software and computation hardware make it realizable to simulate complex dynamic systems comprised of multiple submodels developed in different modeling languages. The so-called co-simulation enables one to study various aspects of a complex dynamic system with heterogeneous submodels in a cost-effective manner. Among several different model configurations for co-simulation, synchronized parallel configuration is regarded to expedite the simulation process by simulation multiple sub models concurrently on a multi core processor. In this paper, computational accuracies as well as computation time are studied for three different co-simulation frameworks : integrated, serial, and parallel. for this purpose, analytical evaluations of the three different methods are made using the explicit Euler method and then they are applied to two-DOF mass-spring systems. The result show that while the parallel simulation configuration produces the same accurate results as the integrated configuration, results of the serial configuration, results of the serial configuration show a slight deviation. it is also shown that the computation time can be reduced by running simulation in the parallel configuration. Therefore, it can be concluded that the synchronized parallel simulation methodology is the best for both simulation accuracy and time efficiency.

  11. TRANSOL, a dynamic simulation model for transport and transformation of solutes in soils

    NARCIS (Netherlands)

    Kroes, J.G.; Rijtema, P.E.

    1996-01-01

    The dynamic simulation model TRANSOL has been developed to fulfil the need for a tool to analyse leaching of solutes from the soil surface to groundwater and surface waters. A description is given of the modelled processes: conversion, formation, cropuptake, precipitation, equilibrium and non-equili

  12. Multicomponent ballistic transport in narrow single wall carbon nanotubes: Analytic model and molecular dynamics simulations

    Science.gov (United States)

    Mutat, T.; Adler, J.; Sheintuch, M.

    2011-01-01

    The transport of gas mixtures through molecular-sieve membranes such as narrow nanotubes has many potential applications, but there remain open questions and a paucity of quantitative predictions. Our model, based on extensive molecular dynamics simulations, proposes that ballistic motion, hindered by counter diffusion, is the dominant mechanism. Our simulations of transport of mixtures of molecules between control volumes at both ends of nanotubes give quantitative support to the model's predictions. The combination of simulation and model enable extrapolation to longer tubes and pore networks.

  13. System dynamics modelling and simulating the effects of intellectual capital on economic growth

    Directory of Open Access Journals (Sweden)

    Ivona Milić Beran

    2015-10-01

    Full Text Available System dynamics modelling is one of the best scientific methods for modelling complex, nonlinear natural, economic and technical system dynamics as it enables both monitoring and assessment of the effects of intellectual capital on economic growth. Intellectual capital is defined as “the ability to transform knowledge and intangible assets into resources to create wealth for a company and a country.” Transformation of knowledge is crucial. Knowledge increases a country’s wealth only if its importance is recognized and applied differently from existing work practices. The aim of this paper is to show the efficiency of modelling system dynamics and simulating the effects of intellectual capital on economic growth. A computer simulation provided a mathematical model, providing practical insight into the dynamic behavior of the observed system, i.e. the analysis of economic growth and observation of mutual correlation between individual parameters. The results of the simulation are presented in graphical form. The dynamic model of the effects of intellectual capital on Croatia’s economic growth has been verified by comparing simulation results with existing data on economic growth.

  14. Off The Beaten Path: Modeling the Dynamics of Supermassive Black Holes in Cosmological Simulations

    Science.gov (United States)

    Tremmel, Michael J.; Governato, Fabio; Volonteri, Marta; Quinn, Thomas R.

    2015-01-01

    Cosmological simulations are an essential tool to understand the co-evolution of supermassive black holes (SMBHs) and their host galaxies. However, the limited resolution of these simulations presents unique challenges to successfully modeling black hole dynamics. We present a novel, physically motivated method for improving the dynamics of black holes in cosmological simulations, by accounting for the unresolved dynamical friction that SMBHs feel from stars and dark matter. We show how this approach, which naturally scales with resolution, is a major step forward compared to more commonly used 'advection' models that often assume SMBHs sink very rapidly toward the center of their host galaxies. Here, we demonstrate that our method is able to prevent numerical heating of SMBHs while allowing for realistic dynamics.Our implementation will allow us to more realistically model SMBH dynamics, accretion, and mergers in cosmological simulations, giving us the ability to better understand how SMBHs grow with their host galaxies. This also provides an opportunity for more detailed studies of SMBHs in dwarf galaxies, which can give crucial insight into constraining black hole seed formation models.

  15. Dynamic Modeling and Simulation of a Switched Reluctance Motor in a Series Hybrid Electric Vehicle

    Directory of Open Access Journals (Sweden)

    Siavash Sadeghi

    2010-04-01

    Full Text Available Dynamic behavior analysis of electric motors is required in order to accuratelyevaluate the performance, energy consumption and pollution level of hybrid electricvehicles. Simulation tools for hybrid electric vehicles are divided into steady state anddynamic models. Tools with steady-state models are useful for system-level analysiswhereas tools that utilize dynamic models give in-depth information about the behavior ofsublevel components. For the accurate prediction of hybrid electric vehicle performance,dynamic modeling of the motor and other components is necessary. Whereas the switchedreluctance machine is well suited for electric and hybrid electric vehicles, due to the simpleand rugged construction, low cost, and ability to operate over a wide speed range atconstant power, in this paper dynamic performance of the switched reluctance motor for eseries hybrid electric vehicles is investigated. For this purpose a switched reluctance motorwith its electrical drive is modeld and simulated first, and then the other components of aseries hybrid electric vehicle, such as battery, generator, internal combusion engine, andgearbox, are designed and linked with the electric motor. Finally a typical series hybridelectric vehicle is simulated for different drive cycles. The extensive simulation results showthe dynamic performance of SRM, battery, fuel consumption, and emissions.

  16. Dynamic Modeling and Simulation on a Hybrid Power System for Electric Vehicle Applications

    Directory of Open Access Journals (Sweden)

    Hong-Wen He

    2010-11-01

    Full Text Available Hybrid power systems, formed by combining high-energy-density batteries and high-power-density ultracapacitors in appropriate ways, provide high-performance and high-efficiency power systems for electric vehicle applications. This paper first establishes dynamic models for the ultracapacitor, the battery and a passive hybrid power system, and then based on the dynamic models a comparative simulation between a battery only power system and the proposed hybrid power system was done under the UDDS (Urban Dynamometer Driving Schedule. The simulation results showed that the hybrid power system could greatly optimize and improve the efficiency of the batteries and their dynamic current was also decreased due to the participation of the ultracapacitors, which would have a good influence on batteries’ cycle life. Finally, the parameter matching for the passive hybrid power system was studied by simulation and comparisons.

  17. Refinement of protein structure homology models via long, all-atom molecular dynamics simulations.

    Science.gov (United States)

    Raval, Alpan; Piana, Stefano; Eastwood, Michael P; Dror, Ron O; Shaw, David E

    2012-08-01

    Accurate computational prediction of protein structure represents a longstanding challenge in molecular biology and structure-based drug design. Although homology modeling techniques are widely used to produce low-resolution models, refining these models to high resolution has proven difficult. With long enough simulations and sufficiently accurate force fields, molecular dynamics (MD) simulations should in principle allow such refinement, but efforts to refine homology models using MD have for the most part yielded disappointing results. It has thus far been unclear whether MD-based refinement is limited primarily by accessible simulation timescales, force field accuracy, or both. Here, we examine MD as a technique for homology model refinement using all-atom simulations, each at least 100 μs long-more than 100 times longer than previous refinement simulations-and a physics-based force field that was recently shown to successfully fold a structurally diverse set of fast-folding proteins. In MD simulations of 24 proteins chosen from the refinement category of recent Critical Assessment of Structure Prediction (CASP) experiments, we find that in most cases, simulations initiated from homology models drift away from the native structure. Comparison with simulations initiated from the native structure suggests that force field accuracy is the primary factor limiting MD-based refinement. This problem can be mitigated to some extent by restricting sampling to the neighborhood of the initial model, leading to structural improvement that, while limited, is roughly comparable to the leading alternative methods.

  18. Modeling ramp compression experiments using large-scale molecular dynamics simulation.

    Energy Technology Data Exchange (ETDEWEB)

    Mattsson, Thomas Kjell Rene; Desjarlais, Michael Paul; Grest, Gary Stephen; Templeton, Jeremy Alan; Thompson, Aidan Patrick; Jones, Reese E.; Zimmerman, Jonathan A.; Baskes, Michael I. (University of California, San Diego); Winey, J. Michael (Washington State University); Gupta, Yogendra Mohan (Washington State University); Lane, J. Matthew D.; Ditmire, Todd (University of Texas at Austin); Quevedo, Hernan J. (University of Texas at Austin)

    2011-10-01

    Molecular dynamics simulation (MD) is an invaluable tool for studying problems sensitive to atomscale physics such as structural transitions, discontinuous interfaces, non-equilibrium dynamics, and elastic-plastic deformation. In order to apply this method to modeling of ramp-compression experiments, several challenges must be overcome: accuracy of interatomic potentials, length- and time-scales, and extraction of continuum quantities. We have completed a 3 year LDRD project with the goal of developing molecular dynamics simulation capabilities for modeling the response of materials to ramp compression. The techniques we have developed fall in to three categories (i) molecular dynamics methods (ii) interatomic potentials (iii) calculation of continuum variables. Highlights include the development of an accurate interatomic potential describing shock-melting of Beryllium, a scaling technique for modeling slow ramp compression experiments using fast ramp MD simulations, and a technique for extracting plastic strain from MD simulations. All of these methods have been implemented in Sandia's LAMMPS MD code, ensuring their widespread availability to dynamic materials research at Sandia and elsewhere.

  19. Tapped granular column dynamics: simulations, experiments and modeling

    NARCIS (Netherlands)

    Rosato, A.D.; Zuo, L.; Blackmore, D.; Wu, H.; Horntrop, D.J.; Parker, D.J.; Windows-Yule, C.R.

    2015-01-01

    This paper communicates the results of a synergistic investigation that initiates our long term research goal of developing a continuum model capable of predicting a variety of granular flows. We consider an ostensibly simple system consisting of a column of inelastic spheres subjected to discrete t

  20. Development of the Object-Oriented Dynamic Simulation Models Using Visual C++ Freeware

    Directory of Open Access Journals (Sweden)

    Alexander I. Kozynchenko

    2016-01-01

    Full Text Available The paper mostly focuses on the methodological and programming aspects of developing a versatile desktop framework to provide the available basis for the high-performance simulation of dynamical models of different kinds and for diverse applications. So the paper gives some basic structure for creating a dynamical simulation model in C++ which is built on the Win32 platform with an interactive multiwindow interface and uses the lightweight Visual C++ Express as a free integrated development environment. The resultant simulation framework could be a more acceptable alternative to other solutions developed on the basis of commercial tools like Borland C++ or Visual C++ Professional, not to mention the domain specific languages and more specialized ready-made software such as Matlab, Simulink, and Modelica. This approach seems to be justified in the case of complex research object-oriented dynamical models having nonstandard structure, relationships, algorithms, and solvers, as it allows developing solutions of high flexibility. The essence of the model framework is shown using a case study of simulation of moving charged particles in the electrostatic field. The simulation model possesses the necessary visualization and control features such as an interactive input, real time graphical and text output, start, stop, and rate control.

  1. A dynamic subgrid-scale model for the large eddy simulation of stratified flow

    Institute of Scientific and Technical Information of China (English)

    刘宁宇; 陆夕云; 庄礼贤

    2000-01-01

    A new dynamic subgrid-scale (SGS) model, including subgrid turbulent stress and heat flux models for stratified shear flow is proposed by using Yoshizawa’ s eddy viscosity model as a base model. Based on our calculated results, the dynamic subgrid-scale model developed here is effective for the large eddy simulation (LES) of stratified turbulent channel flows. The new SGS model is then applied to the large eddy simulation of stratified turbulent channel flow under gravity to investigate the coupled shear and buoyancy effects on the near-wall turbulent statistics and the turbulent heat transfer at different Richardson numbers. The critical Richardson number predicted by the present calculation is in good agreement with the value of theoretical analysis.

  2. A dynamic subgrid-scale model for the large eddy simulation of stratified flow

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    A new dynamic subgrid-scale (SGS) model, including subgrid turbulent stress and heat flux models for stratified shear flow is proposed by using Yoshizawa's eddy viscosity model as a base model. Based on our calculated results, the dynamic subgrid-scale model developed here is effective for the large eddy simulation (LES) of stratified turbulent channel flows. The new SGS model is then applied to the large eddy simulation of stratified turbulent channel flow under gravity to investigate the coupled shear and buoyancy effects on the near-wall turbulent statistics and the turbulent heat transfer at different Richardson numbers. The critical Richardson number predicted by the present calculation is in good agreement with the value of theoretical analysis.

  3. Dynamic model of the vergence eye movement system: simulations using MATLAB/SIMULINK.

    Science.gov (United States)

    Hung, G K

    1998-01-01

    A dynamic model of the vergence eye movement system was developed and simulated using MATLAB/SIMULINK. The model was based on a dual-mode dynamic model previously written in FORTRAN. It consisted of a fast open-loop component and a slow closed-loop component. The new model contained several important modifications. For example, in the fast component, a zero-order hold element replaced the sampler and the target trajectory estimator in the earlier model to provide more stable and accurate responses. Also, a periodicity detector was added to automatically detect periodicity in the stimulus waveform. The stored periodic stimulus, with a reduction in latency, was used to drive the fast component output. Moreover, a connection representing the efference copy signal was added from the fast component output to the disparity input to provide an accurate estimate of the stimulus waveform. Further, Robinson's model of the extraocular muscles replaced the earlier 2nd-order plant to provide more realistic muscle dynamics. The entire model, containing the fast and slow components, was simulated using a variety of stimuli such as pulses, positive and negative ramps, square-wave, and sine-wave. The responses showed dynamic characteristics similar to experimental results. Thus, this new MATLAB/SIMULINK program provides a relatively easy-to-use, versatile, and powerful simulation environment for investigating the basic as well as clinical aspects of vergence dynamics. Moreover, the simulation program has general characteristics that can be modified to represent other oculomotor systems such as the versional and accommodation systems. This provides a framework for future investigation of dynamic interactions between oculomotor systems.

  4. Uncertainty and feasibility of dynamical downscaling for modeling tropical cyclones for storm surge simulation

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Zhaoqing; Taraphdar, Sourav; Wang, Taiping; Ruby Leung, L.; Grear, Molly

    2016-08-22

    This paper presents a modeling study conducted to evaluate the uncertainty of a regional model in simulating hurricane wind and pressure fields, and the feasibility of driving coastal storm surge simulation using an ensemble of region model outputs produced by 18 combinations of three convection schemes and six microphysics parameterizations, using Hurricane Katrina as a test case. Simulated wind and pressure fields were compared to observed H*Wind data for Hurricane Katrina and simulated storm surge was compared to observed high-water marks on the northern coast of the Gulf of Mexico. The ensemble modeling analysis demonstrated that the regional model was able to reproduce the characteristics of Hurricane Katrina with reasonable accuracy and can be used to drive the coastal ocean model for simulating coastal storm surge. Results indicated that the regional model is sensitive to both convection and microphysics parameterizations that simulate moist processes closely linked to the tropical cyclone dynamics that influence hurricane development and intensification. The Zhang and McFarlane (ZM) convection scheme and the Lim and Hong (WDM6) microphysics parameterization are the most skillful in simulating Hurricane Katrina maximum wind speed and central pressure, among the three convection and the six microphysics parameterizations. Error statistics of simulated maximum water levels were calculated for a baseline simulation with H*Wind forcing and the 18 ensemble simulations driven by the regional model outputs. The storm surge model produced the overall best results in simulating the maximum water levels using wind and pressure fields generated with the ZM convection scheme and the WDM6 microphysics parameterization.

  5. Modelling and numerical simulation of the General Dynamic Equation of aerosols; Modelisation et simulation des aerosols atmospheriques

    Energy Technology Data Exchange (ETDEWEB)

    Debry, E.

    2005-01-15

    Chemical-transport models are now able to describe in a realistic way gaseous pollutants behavior in the atmosphere. Nevertheless atmospheric pollution also exists as fine suspended particles, called aerosols, which interact with gaseous phase, solar radiation, and have their own dynamic behavior. The goal of this thesis is the modelling and numerical simulation of the General Dynamic Equation of aerosols (GDE). Part I deals with some theoretical aspects of aerosol modelling. Part II is dedicated to the building of one size resolved aerosol model (SIREAM). In part III we perform the reduction of this model in order to use it in dispersion models as POLAIR3D. Several modelling issues are still opened: organic aerosol matter, externally mixed aerosols, coupling with turbulent mixing, and nano-particles. (author)

  6. The Romulus Cosmological Simulations: A Physical Approach to the Formation, Dynamics and Accretion Models of SMBHs

    CERN Document Server

    Tremmel, Michael; Governato, Fabio; Volonteri, Marta; Quinn, Tom; Pontzen, Andrew; Anderson, Lauren

    2016-01-01

    We present a novel implementation of supermassive black hole (SMBH) formation, dynamics, and accretion in the massively parallel tree+SPH code, ChaNGa. This approach improves the modeling of SMBHs in fully cosmological simulations, allowing for a more detailed analysis of SMBH-galaxy co-evolution throughout cosmic time. Our scheme includes novel, physically motivated models for SMBH formation, dynamics and sinking timescales within galaxies, and SMBH accretion of rotationally supported gas. The sub-grid parameters that regulate star formation (SF) and feedback from SMBHs and SNe are optimized against a comprehensive set of z = 0 galaxy scaling relations using a novel, multi-dimensional parameter search. We have incorporated our new SMBH implementation and parameter optimization onto a new set of high resolution, large-scale cosmological simulations called Romulus. We present initial results from our flagship simulation, Romulus25, showing that our SMBH model results in SF efficiency, SMBH masses, and global c...

  7. A new method to dynamically simulate groundwater table in land surface model VIC

    Institute of Scientific and Technical Information of China (English)

    YANG Hongwei; XIE Zhenghui

    2003-01-01

    Soil moisture plays an important role in water and energy balance in land-atmospheric interaction, but is impacted directly by the groundwater table. Dynamic variation of the groundwater table can be described mathematically by a moving boundary problem. In this paper, the moving boundary problem is reduced to a fixed boundary problem through a coordinate transformation. A new model of groundwater table simulation is developed using the mass-lumped finite element method and is coupled with the land surface model of Variable Infiltration Capacity (VIC). The simulation results show that the new model not only can simulate the groundwater table dynamically, but also can evade the choice of water table depth scale in computation with a low computation cost.

  8. Technology Evaluation of Process Configurations for Second Generation Bioethanol Production using Dynamic Model-based Simulations

    DEFF Research Database (Denmark)

    Morales Rodriguez, Ricardo; Meyer, Anne S.; Gernaey, Krist

    2011-01-01

    An assessment of a number of different process flowsheets for bioethanol production was performed using dynamic model-based simulations. The evaluation employed diverse operational scenarios such as, fed-batch, continuous and continuous with recycle configurations. Each configuration was evaluate...

  9. Game cropping and wildlife conservation in Kenya: a dynamic simulation model with adaptive control.

    NARCIS (Netherlands)

    Kooten, van G.C.; Bulte, E.H.; Kinyua, P.

    1997-01-01

    The authors use a dynamic stochastic simulation model of forage, herbivores, predators and domestic livestock in the Machakos District of Kenya to address policies related to the multiple use of rangeland resources. The particular policy examined is that of switching from a traditional system, where

  10. Modeling Structural Dynamics of Biomolecular Complexes by Coarse-Grained Molecular Simulations.

    Science.gov (United States)

    Takada, Shoji; Kanada, Ryo; Tan, Cheng; Terakawa, Tsuyoshi; Li, Wenfei; Kenzaki, Hiroo

    2015-12-15

    Due to hierarchic nature of biomolecular systems, their computational modeling calls for multiscale approaches, in which coarse-grained (CG) simulations are used to address long-time dynamics of large systems. Here, we review recent developments and applications of CG modeling methods, focusing on our methods primarily for proteins, DNA, and their complexes. These methods have been implemented in the CG biomolecular simulator, CafeMol. Our CG model has resolution such that ∼10 non-hydrogen atoms are grouped into one CG particle on average. For proteins, each amino acid is represented by one CG particle. For DNA, one nucleotide is simplified by three CG particles, representing sugar, phosphate, and base. The protein modeling is based on the idea that proteins have a globally funnel-like energy landscape, which is encoded in the structure-based potential energy function. We first describe two representative minimal models of proteins, called the elastic network model and the classic Go̅ model. We then present a more elaborate protein model, which extends the minimal model to incorporate sequence and context dependent local flexibility and nonlocal contacts. For DNA, we describe a model developed by de Pablo's group that was tuned to well reproduce sequence-dependent structural and thermodynamic experimental data for single- and double-stranded DNAs. Protein-DNA interactions are modeled either by the structure-based term for specific cases or by electrostatic and excluded volume terms for nonspecific cases. We also discuss the time scale mapping in CG molecular dynamics simulations. While the apparent single time step of our CGMD is about 10 times larger than that in the fully atomistic molecular dynamics for small-scale dynamics, large-scale motions can be further accelerated by two-orders of magnitude with the use of CG model and a low friction constant in Langevin dynamics. Next, we present four examples of applications. First, the classic Go̅ model was used to

  11. Development of a Gas Dynamic and Thermodynamic Simulation Model of the Lontra Blade Compressor™

    Science.gov (United States)

    Karlovsky, Jerome

    2015-08-01

    The Lontra Blade Compressor™ is a patented double acting, internally compressing, positive displacement rotary compressor of innovative design. The Blade Compressor is in production for waste-water treatment, and will soon be launched for a range of applications at higher pressure ratios. In order to aid the design and development process, a thermodynamic and gas dynamic simulation program has been written in house. The software has been successfully used to optimise geometries and running conditions of current designs, and is also being used to evaluate future designs for different applications and markets. The simulation code has three main elements. A positive displacement chamber model, a leakage model and a gas dynamic model to simulate gas flow through ports and to track pressure waves in the inlet and outlet pipes. All three of these models are interlinked in order to track mass and energy flows within the system. A correlation study has been carried out to verify the software. The main correlation markers used were mass flow, chamber pressure, pressure wave tracking in the outlet pipe, and volumetric efficiency. It will be shown that excellent correlation has been achieved between measured and simulated data. Mass flow predictions were to within 2% of measured data, and the timings and magnitudes of all major gas dynamic effects were well replicated. The simulation will be further developed in the near future to help with the optimisation of exhaust and inlet silencers.

  12. An Urban Cellular Automata Model for Simulating Dynamic States on a Local Scale

    Directory of Open Access Journals (Sweden)

    Jenni Partanen

    2016-12-01

    Full Text Available In complex systems, flexibility and adaptability to changes are crucial to the systems’ dynamic stability and evolution. Such resilience requires that the system is able to respond to disturbances by self-organizing, which implies a certain level of entropy within the system. Dynamic states (static, cyclical/periodic, complex, and chaotic reflect this generative capacity, and correlate with the level of entropy. For planning complex cities, we need to develop methods to guide such autonomous progress in an optimal manner. A classical apparatus, cellular automaton (CA, provides such a tool. Applications of CA help us to study temporal dynamics in self-organizing urban systems. By exploring the dynamic states of the model’s dynamics resulting from different border conditions it is possible to discover favorable set(s of rules conductive to the self-organizing dynamics and enable the system’s recovery at the time of crises. Level of entropy is a relevant measurement for evaluation of these dynamic states. The 2-D urban cellular automaton model studied here is based on the microeconomic principle that similar urban activities are attracted to each other, especially in certain self-organizing areas, and that the local dynamics of these enclaves affect the dynamics of the urban region by channeling flows of information, goods and people. The results of the modeling experiment indicate that the border conditions have a major impact on the model’s dynamics generating various dynamic states of the system. Most importantly, it seemed that the model could simulate a favorable, complex dynamic state with medium entropy level which may refer to the continuous self-organization of the system. The model provides a tool for exploring and understanding the effects of boundary conditions in the planning process as various scenarios are tested: resulting dynamics of the system can be explored with such “planning rules” prior to decisions, helping to

  13. Nonlinear mathematical models for simulation modeling of dynamic processes in feed systems of cutter loaders

    Energy Technology Data Exchange (ETDEWEB)

    Gorbatov, P.A.; Plyungin, A.V. (Donetskii Politekhnicheskii Institut (USSR))

    1990-12-01

    Presents calculation methods and mathematical models of dynamic processes that occur in feed systems of cutter loaders with rigid pulling elements. Characteristics of dynamic interactions between driving wheels and the working section of the pulling system are taken into account. Mathematical models are given that describe the dynamic operation of the feed system. A method for calculation of a hydraulic vibration compensating system and its mathematical model is presented. Effectiveness of the vibration compensating system is discussed. 2 refs.

  14. Dynamics Modeling and Simulation of Large Transport Airplanes in Upset Conditions

    Science.gov (United States)

    Foster, John V.; Cunningham, Kevin; Fremaux, Charles M.; Shah, Gautam H.; Stewart, Eric C.; Rivers, Robert A.; Wilborn, James E.; Gato, William

    2005-01-01

    As part of NASA's Aviation Safety and Security Program, research has been in progress to develop aerodynamic modeling methods for simulations that accurately predict the flight dynamics characteristics of large transport airplanes in upset conditions. The motivation for this research stems from the recognition that simulation is a vital tool for addressing loss-of-control accidents, including applications to pilot training, accident reconstruction, and advanced control system analysis. The ultimate goal of this effort is to contribute to the reduction of the fatal accident rate due to loss-of-control. Research activities have involved accident analyses, wind tunnel testing, and piloted simulation. Results have shown that significant improvements in simulation fidelity for upset conditions, compared to current training simulations, can be achieved using state-of-the-art wind tunnel testing and aerodynamic modeling methods. This paper provides a summary of research completed to date and includes discussion on key technical results, lessons learned, and future research needs.

  15. A dynamic object-oriented architecture approach to ecosystem modeling and simulation.

    Energy Technology Data Exchange (ETDEWEB)

    Dolph, J. E.; Majerus, K. A.; Sydelko, P. J.; Taxon, T. N.

    1999-04-09

    Modeling and simulation in support of adaptive ecosystem management can be better accomplished through a dynamic, integrated, and flexible approach that incorporates scientific and technological components into a comprehensive ecosystem-modeling framework. The Integrated Dynamic Landscape Analysis and Modeling System (IDLAMS) integrates ecological models and decision support techniques, through a geographic information system (GIS)-based framework. The Strategic Environmental Research and Development Program (SERDP) sponsored the development of IDLAMS. Initially built upon a GIS framework, IDLAMS is migrating to an object-oriented (OO) architectural framework. An object-oriented architecture is more flexible and modular. It allows disparate applications and dynamic models to be integrated in a manner that minimizes (or eliminates) the need to rework or recreate the system as new models are added to the suite. In addition, an object-oriented design makes it easier to provide run-time feedback among models, thereby making it a more dynamic tool for exploring and providing insight into the interactions among ecosystem processes. Finally, an object-oriented design encourages the reuse of existing technology because OO-IDLAMS is able to integrate disparate models, databases, or applications executed in their native languages. Reuse is also accomplished through a structured approach to building a consistent and reusable object library. This reusability can substantially reduce the time and effort needed to develop future integrated ecosystem simulations.

  16. Dynamic wind turbine models in power system simulation tool DIgSILENT

    Energy Technology Data Exchange (ETDEWEB)

    Hansen, A.C.; Jauch, C.; Soerensen, P.; Iov, F.; Blaabjerg, F.

    2003-12-01

    The present report describes the dynamic wind turbine models implemented in the power system simulation tool DIgSILENT (Version 12.0). The developed models are a part of the results of a national research project, whose overall objective is to create a model database in different simulation tools. This model database should be able to support the analysis of the interaction between the mechanical structure of the wind turbine and the electrical grid during different operational modes. The report provides a description of the wind turbines modelling, both at a component level and at a system level. The report contains both the description of DIgSILENT built-in models for the electrical components of a grid connected wind turbine (e.g. induction generators, power converters, transformers) and the models developed by the user, in the dynamic simulation language DSL of DIgSILENT, for the non-electrical components of the wind turbine (wind model, aerodynamic model, mechanical model). The initialisation issues on the wind turbine models into the power system simulation are also presented. However, the main attention in this report is drawn to the modelling at the system level of two wind turbine concepts: 1. Active stall wind turbine with induction generator 2. Variable speed, variable pitch wind turbine with doubly fed induction generator. These wind turbine concept models can be used and even extended for the study of different aspects, e.g. the assessment of power quality, control strategies, connection of the wind turbine at different types of grid and storage systems. For both these two concepts, control strategies are developed and implemented, their performance assessed and discussed by means of simulations. (au)

  17. The use of the articulated total body model as a robot dynamics simulation tool

    Science.gov (United States)

    Obergfell, Louise A.; Avula, Xavier J. R.; Kalegs, Ints

    1988-01-01

    The Articulated Total Body (ATB) model is a computer sumulation program which was originally developed for the study of aircrew member dynamics during ejection from high-speed aircraft. This model is totally three-dimensional and is based on the rigid body dynamics of coupled systems which use Euler's equations of motion with constraint relations of the type employed in the Lagrange method. In this paper the use of the ATB model as a robot dynamics simulation tool is discussed and various simulations are demonstrated. For this purpose the ATB model has been modified to allow for the application of torques at the joints as functions of state variables of the system. Specifically, the motion of a robotic arm with six revolute articulations with joint torques prescribed as functions of angular displacement and angular velocity are demonstrated. The simulation procedures developed in this work may serve as valuable tools for analyzing robotic mechanisms, dynamic effects, joint load transmissions, feed-back control algorithms employed in the actuator control and end-effector trajectories.

  18. DISCRETE DYNAMIC MODEL OF BEVEL GEAR – VERIFICATION THE PROGRAM SOURCE CODE FOR NUMERICAL SIMULATION

    Directory of Open Access Journals (Sweden)

    Krzysztof TWARDOCH

    2014-06-01

    Full Text Available In the article presented a new model of physical and mathematical bevel gear to study the influence of design parameters and operating factors on the dynamic state of the gear transmission. Discusses the process of verifying proper operation of copyright calculation program used to determine the solutions of the dynamic model of bevel gear. Presents the block diagram of a computing algorithm that was used to create a program for the numerical simulation. The program source code is written in an interactive environment to perform scientific and engineering calculations, MATLAB

  19. Dynamic Simulation and Performance Investigation of No-frost Refrigerator: Part Ⅰ Mathematical Model

    Institute of Scientific and Technical Information of China (English)

    SU Xiu-ping; CHEN Jiang-ping; CHEN Zhi-jiu; ZHOU Xiao-tian

    2009-01-01

    A dynamic approach for the modeling, simulation and analysis of no-frost Refrigerator (RF) is dis-cussed. In Part Ⅰ, the complex interactions among the components in the cooling system are analyzed in detail, based on which the modeling simplifications are proposed. Then, the mathematical models for the evaporator, cabinet and duct-fan are presented. The whole system is divided into two subsystems-refrigerant cycling system and air cycling system. In order to simplify the model, two closed-loop systems are broken into the compressor component and the evaporator component, respectively. A general distributed parameter model is employed for evaporator with homogeneous flow to simplify the two-phase evaporating flow region. The z-transfer function model is used to describe the cabinet load. Computational fluid dynamics (CFD) method is employed to obtain the pressure drop and flow rate curve of the duct-fan model.

  20. Numerical simulations of fluidization dynamics in a hot model of a CLC process

    Directory of Open Access Journals (Sweden)

    Żyłka Anna

    2017-01-01

    The paper presents numerical simulations of the dynamic fluidized bed for Chemical Looping Combustion using CeSFaMB software. The model was validated on the basis of the results obtained from experiments, which were carried out on the Fluidized-Bed Chemical-Looping-Combustion of Solid-Fuels (FB-CLC-SF unit. The studies were conducted in air atmosphere at temperature of 850°C. The validation of the 1.5D model showed that the maximum relative error between experiment and simulations results does not exceed 12%.

  1. An improved methodology for dynamic modelling and simulation of electromechanically coupled drive systems: An experimental validation

    Indian Academy of Sciences (India)

    Nuh Erdogan; Humberto Henao; Richard Grisel

    2015-10-01

    The complexity of electromechanical coupling drive system (ECDS)s, specifically electrical drive systems, makes studying them in their entirety challenging since they consist of elements of diverse nature, i.e. electric, electronics and mechanics. This presents a real struggle to the engineers who want to design and implement such systems with high performance, efficiency and reliability. For this purpose, engineers need a tool capable of modelling and/or simulating components of diverse nature within the ECDS. However, a majority of the available tools are limited in their capacity to describe the characteristics of such components sufficiently. To overcome this difficulty, this paper first proposes an improved methodology of modelling and simulation for ECDS. The approach is based on using domain-based simulators individually, namely electric and mechanic part simulators and also integrating them with a co-simulation. As for the modelling of the drive machine, a finely tuned dynamic model is developed by taking the saturation effect into account. In order to validate the developed model as well as the proposed methodology, an industrial ECDS is tested experimentally. Later, both the experimental and simulation results are compared to prove the accuracy of the developed model and the relevance of the proposed methodology.

  2. Catchment-Scale Simulation of Nitrogen Dynamics Using a Modular Hydrological Modelling Framework

    Science.gov (United States)

    Basu, N. B.; Shafii, M.; Craig, J. R.; Schiff, S. L.; Van Cappellen, P.

    2016-12-01

    The hydrological modelling framework Raven is a modular and flexible modelling framework for semi-distributed simulation of watershed hydrology. Raven enables the incorporation of different hydrologic processes, the evaluation of model choices, and hypothesis testing about model structure. Raven also supports the simulation of solute transport in catchments and in the surface water network. We developed a coupled hydrological-biogeochemical model within Raven to simulate catchment-scale nitrate loss in the Grand River Watershed (GRW), the largest basin in Southern Ontario feeding into the Lake Erie. GRW is a snow-dominated catchment and has severe nitrate contamination issues (due to intensive agriculture and a dense tile drainage system), especially during the snowmelt events. We used several sets of hydrochemical data (including tiles data), combined with a unique flow partitioning approach to constrain flow pathways in the hydrology model, which is critical to the accurate representation of the sources and sinks in the biogeochemical model. A biogeochemical model was then coupled to the hydrologic model in Raven to simulate nitrogen processes and identify nitrate loss at a variety of spatio-temporal scales in GRW. The preliminary results obtained after applying the coupled model to a subbasin in GRW are promising and we are at the stage of upscaling the model to the entire watershed. Raven, as an open-source object-oriented software, is currently being used by watershed managers, and incorporating nutrients dynamics in the code makes it applicable to solving water quality problems at the catchment scale as well.

  3. Lipid Models for United-Atom Molecular Dynamics Simulations of Proteins.

    Science.gov (United States)

    Kukol, Andreas

    2009-03-10

    United-atom force fields for molecular dynamics (MD) simulations provide a higher computational efficiency, especially in lipid membrane simulations, with little sacrifice in accuracy, when compared to all-atom force fields. Excellent united-atom lipid models are available, but in combination with depreciated protein force fields. In this work, a united-atom model of the lipid 1,2-dipalmitoyl-sn-glycero-3-phosphocholine has been built with standard parameters of the force field GROMOS96 53a6 that reproduces the experimental area per lipid of a lipid bilayer within 3% accuracy to a value of 0.623 ± 0.011 nm(2) without the assumption of a constant surface area or the inclusion of surface pressure. In addition, the lateral self-diffusion constant and deuterium order parameters of the acyl chains are in agreement with experimental data. Furthermore, models for 1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC), 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC), and 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoglycerol (POPG) result in areas per lipid of 0.625 nm(2) (DMPC), 0.693 nm(2) (POPC), and 0.700 nm(2) (POPG) from 40 ns MD simulations. Experimental lateral self-diffusion coefficients are reproduced satisfactorily by the simulation. The lipid models can form the basis for molecular dynamics simulations of membrane proteins with current and future versions of united-atom protein force fields.

  4. Simulation of pedestrian evacuation based on an improved dynamic parameter model

    Institute of Scientific and Technical Information of China (English)

    Zhu Nuo; Jia Bin; Shao Chun-Fu; Yue Hao

    2012-01-01

    An improved dynamic parameter model is presented based on cellular automata.The dynamic parameters,including direction parameter,empty parameter,and cognition parameter,are formulated to simplify tactically the process of making decisions for pedestrians.The improved model reflects the judgement of pedestrians on surrounding conditions and the action of choosing or decision.According to the two-dimensional cellular automaton Moore neighborhood we establish the pedestrian moving rule,and carry out corresponding simulations of pedestrian evacuation.The improved model considers the impact of pedestrian density near exits on the evacuation process.Simulated and experimental results demonstrate that the improvement makes sense due to the fact that except for the spatial distance to exits,people also choose an exit according to the pedestrian density around exits.The impact factors α,β,and γ are introduced to describe transition payoff,and their optimal values are determined through simulation.Moreover,the effects of pedestrian distribution,pedestrian density,and the width of exits on the evacuation time are discussed.The optimal exit layout,i.e.,the optimal position and width,is offered.The comparison between the simulated results obtained with the improved model and that from a previous model and experiments indicates that the improved model can reproduce experimental results well.Thus,it has great significance for further study,and important instructional meaning for pedestrian evacuation so as to reduce the number of casualties.

  5. Monte Carlo simulations of a supersymmetric matrix model of dynamical compactification in non perturbative string theory

    CERN Document Server

    Anagnostopoulos, Konstantinos N; Nishimura, Jun

    2012-01-01

    The IKKT or IIB matrix model has been postulated to be a non perturbative definition of superstring theory. It has the attractive feature that spacetime is dynamically generated, which makes possible the scenario of dynamical compactification of extra dimensions, which in the Euclidean model manifests by spontaneously breaking the SO(10) rotational invariance (SSB). In this work we study using Monte Carlo simulations the 6 dimensional version of the Euclidean IIB matrix model. Simulations are found to be plagued by a strong complex action problem and the factorization method is used for effective sampling and computing expectation values of the extent of spacetime in various dimensions. Our results are consistent with calculations using the Gaussian Expansion method which predict SSB to SO(3) symmetric vacua, a finite universal extent of the compactified dimensions and finite spacetime volume.

  6. Molecular Dynamics Simulations of a Powder Model of the Intrinsically Disordered Protein Tau.

    Science.gov (United States)

    Fichou, Yann; Heyden, Matthias; Zaccai, Giuseppe; Weik, Martin; Tobias, Douglas J

    2015-10-01

    The tau protein, whose aggregates are involved in Alzheimer's disease, is an intrinsically disordered protein (IDP) that regulates microtubule activity in neurons. An IDP lacks a single, well-defined structure and, rather, constantly exchanges among multiple conformations. In order to study IDP dynamics, the combination of experimental techniques, such as neutron scattering, and computational techniques, such as molecular dynamics (MD) simulations, is a powerful approach. Amorphous hydrated powder samples have been very useful for studying protein internal dynamics experimentally, e.g., using neutron scattering. Thus, there is demand for realistic in silico models of hydrated protein powders. Here we present an MD simulation analysis of a powder hydrated at 0.4 g water/g protein of the IDP tau in the temperature range 20-300 K. By comparing with neutron scattering data, we identify the protein-water interface as the predominant feature determining IDP dynamics. The so-called protein dynamical transition is shown to be attenuated, but not suppressed, in the parts of the protein that are not exposed to the solvent. In addition, we find similarities in the mean-squared displacements of the core of a globular protein and "dry" clusters formed by the IDP in hydrated powders. Thus, the ps to ns dynamics of proteins in hydrated powders originate mainly from those residues in contact with solvent. We propose that by measuring the dynamics of protein assemblies, such as aggregates, one might assess qualitatively their state of hydration.

  7. Dynamic simulation of hydrodynamic model of drum level wave action and sloshing

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    In order to build the model of the drum level wave action and sloshing, based on the method of modularization modeling,the hydrodynamic model of drum level wave action and sloshing was developed, and dynamic simulation researches were carried out based on the model. The results indicate that both drum level and drum length have functional relations with period of drum level wave action and sloshing. When the drum level decreases or drum length increases, the period of drum level wave action and sloshing increases, density of liquid and number of sub-module division have little influence on the period of drum level wave action and sloshing. The model was validated by the analytical solution theory of liquid's wave action and sloshing in cuboid container, and the 3D graphics of drum level wave action and sloshing was also obtained. The model can dynamically reflect the rules of wave action and sloshing of water in the container exactly.

  8. Recursive Lagrangian dynamic modeling and simulation of multi-link spatial flexible manipulator arms

    Institute of Scientific and Technical Information of China (English)

    Ding-guo ZHANG

    2009-01-01

    The dynamics for multi-link spatial flexible manipulator arms consisting of n links and n rotary joints is investigated. Kinematics of both rotary-joint motion and link deformation is described by 4×4 homogenous transformation matrices, and the Lagrangian equations are used to derive the governing equations of motion of the system. In the modeling the recursive strategy for kinematics is adopted to improve the computational efficiency. Both the bending and torsional flexibility of the link are taken into account. Based on the present method a general-purpose software package for dynamic simulation is developed. Dynamic simulation of a spatial flexible manipulator arm is given as an example to validate the algorithm.

  9. An Integrated Dynamic Model of Ocean Mining System and Fast Simulation of Its Longitudinal Reciprocating Motion

    Institute of Scientific and Technical Information of China (English)

    DAI Yu; LIU Shao-jun

    2013-01-01

    An integrated dynamic model of China's deep ocean mining system is developed and the fast simulation analysis of its longitudinal reciprocating motion operation processes is achieved.The seafloor tracked miner is built as a three-dimensional single-body model with six-degree-of-freedom.The track-terrain interaction is modeled by partitioning the track-terrain interface into a certain number of mesh elements with three mutually perpendicular forces,including the normal force,the longitudinal shear force and the lateral shear force,acting on the center point of each mesh element.The hydrodynamic force of the miner is considered and applied.By considering the operational safety and collection efficiency,two new mining paths for the miner on the seafloor are proposed,which can be simulated with the established single-body dynamic model of the miner.The pipeline subsystem is built as a three-dimensional multi-body discrete element model,which is divided into rigid elements linked by flexible connectors.The flexible connector without mass is represented by six spring-damper elements.The external hydrodynamic forces of the ocean current from the longitudinal and lateral directions are both considered and modeled based on the Morison formula and applied to the mass center of each corresponding discrete rigid element.The mining ship is simplified and represented by a general kinematic point,whose heave motion induced by the ocean waves and the longitudinal and lateral towing motions are considered and applied.By integrating the single-body dynamic model of the miner and the multi-body discrete element dynamic model of the pipeline,and defining the kinematic equations of the mining ship,the integrated dynamic model of the total deep ocean mining system is formed.The longitudinal reciprocating motion operation modes of the total mining system,which combine the active straight-line and turning motions of the miner and the ship,and the passive towed motions of the pipeline

  10. Novel modeling and dynamic simulation of magnetic tunnel junctions for spintronic sensor development

    Science.gov (United States)

    Ji, Yu; Liu, Jie; Yang, Chunsheng

    2017-01-01

    Spintronic magnetic sensors with the integration of magnetic materials and microstructures have been enabling people to make use of the electron spin and charge properties in many applications. The high demand for such sensors has in turn spurred the technology developments in both novel materials and their atomic-level controls. Few works, however, have been carried out and reported thus far in modeling and simulation of these spintronic magnetic sensing units based on magnetic tunnel junction (MTJ) technology. Accordingly, this paper proposes a novel modeling approach as well as an iterative simulation methodology for MTJs. A more comprehensive electrical tunneling model is established for better interpreting the conductance and current generated by the electron tunneling, and this model can also facilitate the iterative simulation of the micromagnetic dynamics. Given the improved tunneling model as well as the updated dynamic simulation, the electric characteristics of an MTJ with an external magnetic field can be conveniently computed, which provides a reliable benchmark for the future development of novel spintronic magnetic sensors.

  11. Dynamic model building and simulation for mechanical main body of lunar lander

    Institute of Scientific and Technical Information of China (English)

    WANG Shao-chun; DENG Zong-quan; HU Ming; GAO Hai-bo

    2005-01-01

    Focused on the dynamics problems of a lunar lander during landing process, the whole process was analysed in detail, and the linear elastic model of the moon soil was established by means of experiments-analogic method. Combining the way of elastic impact with the way of velocity replacement, the dynamics model of damping free vibration dynamics model with 3-degree of freedom(DOF) for lunar lander is obtained according to the vibration mechanics elementary theory. Based on Lagrange equations and the energy principle, the damping free vibration differential equations for the lunar lander with 3-DOF are derived and the equations are solved in simulation ways by means of ADAMS software. The conclusions obtained can be used for the design and manufacture of lunar lander.

  12. Dynamic Value at Risk: A Comparative Study Between Heteroscedastic Models and Monte Carlo Simulation

    Directory of Open Access Journals (Sweden)

    José Lamartine Távora Junior

    2006-12-01

    Full Text Available The objective of this paper was to analyze the risk management of a portfolio composed by Petrobras PN, Telemar PN and Vale do Rio Doce PNA stocks. It was verified if the modeling of Value-at-Risk (VaR through the place Monte Carlo simulation with volatility of GARCH family is supported by hypothesis of efficient market. The results have shown that the statistic evaluation in inferior to dynamics, evidencing that the dynamic analysis supplies support to the hypothesis of efficient market of the Brazilian share holding market, in opposition of some empirical evidences. Also, it was verified that the GARCH models of volatility is enough to accommodate the variations of the shareholding Brazilian market, since the model is capable to accommodate the great dynamic of the Brazilian market.

  13. Dynamic fuel cell stack model for real-time simulation based on system identification

    Energy Technology Data Exchange (ETDEWEB)

    Meiler, M.; Schmid, O.; Schudy, M. [Department of MEA and Stack Technology, DaimlerChrysler AG, Neue Str. 95, D-73230 Kirchheim/Teck (Germany); Hofer, E.P. [Department of Measurement, Control and Microtechnology, University of Ulm, Albert-Einstein-Allee 41, D-89081 Ulm (Germany)

    2008-02-01

    The authors have been developing an empirical mathematical model to predict the dynamic behaviour of a polymer electrolyte membrane fuel cell (PEMFC) stack. Today there is a great number of models, describing steady-state behaviour of fuel cells by estimating the equilibrium voltage for a certain set of operating parameters, but models capable of predicting the transient process between two steady-state points are rare. However, in automotive applications round about 80% of operating situations are dynamic. To improve the reliability of fuel cell systems by model-based control for real-time simulation dynamic fuel cell stack model is needed. Physical motivated models, described by differential equations, usually are complex and need a lot of computing time. To meet the real-time capability the focus is set on empirical models. Fuel cells are highly nonlinear systems, so often used auto-regressive (AR), output-error (OE) or Box-Jenkins (BJ) models do not accomplish satisfying accuracy. Best results are achieved by splitting the behaviour into a nonlinear static and a linear dynamic subsystem, a so-called Uryson-Model. For system identification and model validation load steps with different amplitudes are applied to the fuel cell stack at various operation points and the voltage response is recorded. The presented model is implemented in MATLAB environment and has a computing time of less than 1 ms per step on a standard desktop computer with a 2.8 MHz CPU and 504 MB RAM. Lab tests are carried out at DaimlerChrysler R and D Centre with DaimlerChrysler PEMFC hardware and a good agreement is found between model simulations and lab tests. (author)

  14. Dynamic fuel cell stack model for real-time simulation based on system identification

    Science.gov (United States)

    Meiler, M.; Schmid, O.; Schudy, M.; Hofer, E. P.

    The authors have been developing an empirical mathematical model to predict the dynamic behaviour of a polymer electrolyte membrane fuel cell (PEMFC) stack. Today there is a great number of models, describing steady-state behaviour of fuel cells by estimating the equilibrium voltage for a certain set of operating parameters, but models capable of predicting the transient process between two steady-state points are rare. However, in automotive applications round about 80% of operating situations are dynamic. To improve the reliability of fuel cell systems by model-based control for real-time simulation dynamic fuel cell stack model is needed. Physical motivated models, described by differential equations, usually are complex and need a lot of computing time. To meet the real-time capability the focus is set on empirical models. Fuel cells are highly nonlinear systems, so often used auto-regressive (AR), output-error (OE) or Box-Jenkins (BJ) models do not accomplish satisfying accuracy. Best results are achieved by splitting the behaviour into a nonlinear static and a linear dynamic subsystem, a so-called Uryson-Model. For system identification and model validation load steps with different amplitudes are applied to the fuel cell stack at various operation points and the voltage response is recorded. The presented model is implemented in MATLAB environment and has a computing time of less than 1 ms per step on a standard desktop computer with a 2.8 MHz CPU and 504 MB RAM. Lab tests are carried out at DaimlerChrysler R&D Centre with DaimlerChrysler PEMFC hardware and a good agreement is found between model simulations and lab tests.

  15. Molecular dynamics simulation of diffusivity

    Institute of Scientific and Technical Information of China (English)

    Juanfang LIU; Danling ZENG; Qin LI; Hong GAO

    2008-01-01

    Equilibrium molecular dynamics simulation was performed on water to calculate its diffusivity by adopting different potential models. The results show that the potential models have great influence on the simulated results. In addition, the diffusivities obtained by the SPCE model conform well to the experimental values.

  16. Two-dimensional surrogate contact modeling for computationally efficient dynamic simulation of total knee replacements.

    Science.gov (United States)

    Lin, Yi-Chung; Haftka, Raphael T; Queipo, Nestor V; Fregly, Benjamin J

    2009-04-01

    Computational speed is a major limiting factor for performing design sensitivity and optimization studies of total knee replacements. Much of this limitation arises from extensive geometry calculations required by contact analyses. This study presents a novel surrogate contact modeling approach to address this limitation. The approach involves fitting contact forces from a computationally expensive contact model (e.g., a finite element model) as a function of the relative pose between the contacting bodies. Because contact forces are much more sensitive to displacements in some directions than others, standard surrogate sampling and modeling techniques do not work well, necessitating the development of special techniques for contact problems. We present a computational evaluation and practical application of the approach using dynamic wear simulation of a total knee replacement constrained to planar motion in a Stanmore machine. The sample points needed for surrogate model fitting were generated by an elastic foundation (EF) contact model. For the computational evaluation, we performed nine different dynamic wear simulations with both the surrogate contact model and the EF contact model. In all cases, the surrogate contact model accurately reproduced the contact force, motion, and wear volume results from the EF model, with computation time being reduced from 13 min to 13 s. For the practical application, we performed a series of Monte Carlo analyses to determine the sensitivity of predicted wear volume to Stanmore machine setup issues. Wear volume was highly sensitive to small variations in motion and load inputs, especially femoral flexion angle, but not to small variations in component placements. Computational speed was reduced from an estimated 230 h to 4 h per analysis. Surrogate contact modeling can significantly improve the computational speed of dynamic contact and wear simulations of total knee replacements and is appropriate for use in design sensitivity

  17. Improving vacuum gas oil hydrotreating operation via a lumped parameter dynamic simulation modeling approach

    Energy Technology Data Exchange (ETDEWEB)

    Remesat, D.

    2008-07-01

    Although hydrotreating has become a large part of refining operations for sour crudes, refiners rarely achieve their run lengths and crude throughput objectives for vacuum gas oil (VGO) hydrotreaters. This shortfall in performance can be attributed to crude flow changes, feed compositional changes, sulphur and metals changes, or hydrogen partial pressure changes, all of which reduce the effectiveness of the catalysts that remove sulphur from the crude oil streams. Although some proprietary steady state models exist to indicate performance enhancement during operation, they have not been widely used and it is not certain whether they would be effective in simulating the process with disturbances over the run length of the process. This study used publicly unattainable data gathered from 14 operating hydrotreaters and developed a lumped parameter dynamic model, using both Excel and HYSYS software, for industrial refinery/upgrader VGO hydrotreaters. The model takes proprietary and public steady state hydrotreater models and successfully applies it to a commercial dynamic simulation package. The model tracks changes in intrinsic reaction rate based on catalyst deactivation, wetting efficiency, feed properties and operating conditions to determine operating temperature, outlet sulphur composition and chemical hydrogen consumed. The model simulates local disturbances, and represents the start, middle and end operating zones during hydrotreater run length. This correlative, partially predictive model demonstrates the economic benefits of increasing hydrogen to improve the operation of a hydrotreater by increasing run length and/or improving crude processing.

  18. Evolution dynamics modeling and simulation of logistics enterprise's core competence based on service innovation

    Science.gov (United States)

    Yang, Bo; Tong, Yuting

    2017-04-01

    With the rapid development of economy, the development of logistics enterprises in China is also facing a huge challenge, especially the logistics enterprises generally lack of core competitiveness, and service innovation awareness is not strong. Scholars in the process of studying the core competitiveness of logistics enterprises are mainly from the perspective of static stability, not from the perspective of dynamic evolution to explore. So the author analyzes the influencing factors and the evolution process of the core competence of logistics enterprises, using the method of system dynamics to study the cause and effect of the evolution of the core competence of logistics enterprises, construct a system dynamics model of evolution of core competence logistics enterprises, which can be simulated by vensim PLE. The analysis for the effectiveness and sensitivity of simulation model indicates the model can be used as the fitting of the evolution process of the core competence of logistics enterprises and reveal the process and mechanism of the evolution of the core competence of logistics enterprises, and provide management strategies for improving the core competence of logistics enterprises. The construction and operation of computer simulation model offers a kind of effective method for studying the evolution of logistics enterprise core competence.

  19. A general finite element model for numerical simulation of structure dynamics

    Institute of Scientific and Technical Information of China (English)

    WANG Fujun; LI Yaojun; Han K.; Feng Y.T.

    2006-01-01

    A finite element model used to simulate the dynamics with continuum and discontinuum is presented. This new approach is conducted by constructing the general contact model. The conventional discrete element is treated as a standard finite element with one node in this new method. The one-node element has the same features as other finite elements, such as element stress and strain. Thus, a general finite element model that is consistent with the existed finite element model is set up. This new model is simple in mathematical concept and is straightforward to be combined into the existing standard finite element code. Numerical example demonstrates that this new approach is more effective to perform the dynamic process analysis in which the interactions among a large number of discrete bodies and continuum objects are included.

  20. A Multi-Paradigm Modeling Framework to Simulate Dynamic Reciprocity in a Bioreactor

    Science.gov (United States)

    Kaul, Himanshu; Cui, Zhanfeng; Ventikos, Yiannis

    2013-01-01

    Despite numerous technology advances, bioreactors are still mostly utilized as functional black-boxes where trial and error eventually leads to the desirable cellular outcome. Investigators have applied various computational approaches to understand the impact the internal dynamics of such devices has on overall cell growth, but such models cannot provide a comprehensive perspective regarding the system dynamics, due to limitations inherent to the underlying approaches. In this study, a novel multi-paradigm modeling platform capable of simulating the dynamic bidirectional relationship between cells and their microenvironment is presented. Designing the modeling platform entailed combining and coupling fully an agent-based modeling platform with a transport phenomena computational modeling framework. To demonstrate capability, the platform was used to study the impact of bioreactor parameters on the overall cell population behavior and vice versa. In order to achieve this, virtual bioreactors were constructed and seeded. The virtual cells, guided by a set of rules involving the simulated mass transport inside the bioreactor, as well as cell-related probabilistic parameters, were capable of displaying an array of behaviors such as proliferation, migration, chemotaxis and apoptosis. In this way the platform was shown to capture not only the impact of bioreactor transport processes on cellular behavior but also the influence that cellular activity wields on that very same local mass transport, thereby influencing overall cell growth. The platform was validated by simulating cellular chemotaxis in a virtual direct visualization chamber and comparing the simulation with its experimental analogue. The results presented in this paper are in agreement with published models of similar flavor. The modeling platform can be used as a concept selection tool to optimize bioreactor design specifications. PMID:23555740

  1. A multi-paradigm modeling framework to simulate dynamic reciprocity in a bioreactor.

    Directory of Open Access Journals (Sweden)

    Himanshu Kaul

    Full Text Available Despite numerous technology advances, bioreactors are still mostly utilized as functional black-boxes where trial and error eventually leads to the desirable cellular outcome. Investigators have applied various computational approaches to understand the impact the internal dynamics of such devices has on overall cell growth, but such models cannot provide a comprehensive perspective regarding the system dynamics, due to limitations inherent to the underlying approaches. In this study, a novel multi-paradigm modeling platform capable of simulating the dynamic bidirectional relationship between cells and their microenvironment is presented. Designing the modeling platform entailed combining and coupling fully an agent-based modeling platform with a transport phenomena computational modeling framework. To demonstrate capability, the platform was used to study the impact of bioreactor parameters on the overall cell population behavior and vice versa. In order to achieve this, virtual bioreactors were constructed and seeded. The virtual cells, guided by a set of rules involving the simulated mass transport inside the bioreactor, as well as cell-related probabilistic parameters, were capable of displaying an array of behaviors such as proliferation, migration, chemotaxis and apoptosis. In this way the platform was shown to capture not only the impact of bioreactor transport processes on cellular behavior but also the influence that cellular activity wields on that very same local mass transport, thereby influencing overall cell growth. The platform was validated by simulating cellular chemotaxis in a virtual direct visualization chamber and comparing the simulation with its experimental analogue. The results presented in this paper are in agreement with published models of similar flavor. The modeling platform can be used as a concept selection tool to optimize bioreactor design specifications.

  2. A Dynamic Simulation Model of Organizational Culture and Business Strategy Effects on Performance

    Science.gov (United States)

    Trivellas, Panagiotis; Reklitis, Panagiotis; Konstantopoulos, Nikolaos

    2007-12-01

    In the past two decades, organizational culture literature has gained tremendous interest for both academic and practitioners. This is based not only on the suggestion that culture is related to performance, but also on the view that it is subject of direct managerial control and manipulation to the desired direction. In the present paper, we adopt Competing Values Framework (CVF) to operationalise organizational culture and Porter's typology to conceptualize business strategy (cost leadership, innovative and marketing differentiation, and focus). Although simulation of social events is a quite difficult task, since there are so many considerations (not all well understood) involved, in the present study we developed a dynamic model to simulate the organizational culture and strategy effects on financial performance. Data obtained from a six-year survey in the banking sector of a European developing economy was used for the proposed dynamic model development.

  3. Simulating Flying Insects Using Dynamics and Data-Driven Noise Modeling to Generate Diverse Collective Behaviors.

    Science.gov (United States)

    Ren, Jiaping; Wang, Xinjie; Jin, Xiaogang; Manocha, Dinesh

    2016-01-01

    We present a biologically plausible dynamics model to simulate swarms of flying insects. Our formulation, which is based on biological conclusions and experimental observations, is designed to simulate large insect swarms of varying densities. We use a force-based model that captures different interactions between the insects and the environment and computes collision-free trajectories for each individual insect. Furthermore, we model the noise as a constructive force at the collective level and present a technique to generate noise-induced insect movements in a large swarm that are similar to those observed in real-world trajectories. We use a data-driven formulation that is based on pre-recorded insect trajectories. We also present a novel evaluation metric and a statistical validation approach that takes into account various characteristics of insect motions. In practice, the combination of Curl noise function with our dynamics model is used to generate realistic swarm simulations and emergent behaviors. We highlight its performance for simulating large flying swarms of midges, fruit fly, locusts and moths and demonstrate many collective behaviors, including aggregation, migration, phase transition, and escape responses.

  4. Modelling and Simulation of System Dynamics of Hybrid-Driven Precision Press

    Institute of Scientific and Technical Information of China (English)

    LI Yonggang; ZHANG Ce; MENG Caifang; SONG Yimin

    2005-01-01

    Different from conventional mechanical systems with single degree of freedom (DOF), the main idea of the system of hybrid-driven precision press is to combine the motion of a constant speed motor with a servomotor via a two-DOF mechanism to provide flexible output. In order to make the feasibility clear, this paper studies theoretically the dynamic characteristics of this hybrid-driven mechanical system.Firstly,the dynamics model of the whole electromechanical system is set up by combining dynamic equations of DC motors with those of two-DOF nine-bar mechanism deduced by the Lagrange′s formula. Secondly through the numerical solution with the fourth Runge-Kutta, computer simulation about the dynamics is done, which shows that the designed and optimized hybrid-driven precision press is feasible in theory. These provide theoretical basis for later experimental research.

  5. Establishment of digital model for dynamic simulation analysis on hydraulic impact perforator

    Institute of Scientific and Technical Information of China (English)

    2005-01-01

    Hydraulic impact perforator is powerful tools for trenchless project. It has advantages in cabinet structure, low cost, long life and easy protected. Compared with pneumatic DTH, the hydraulic impact spear worked under high pressure and using uncompressible fluid thusgreater impact energy and higher efficiency can be supported. The authors founded the dynamic simulation model of HDI-146 hydraulic impact spear. The project for solving the differential equation was suggested also. By means of virtual machine technology, the dynamic mechanism of HDI-146 can be explored and tutoring us to optimize the structural parameters can be made.

  6. A dynamic subgrid-scale modeling framework for large eddy simulation using approximate deconvolution

    CERN Document Server

    Maulik, Romit

    2016-01-01

    We put forth a dynamic modeling framework for sub-grid parametrization of large eddy simulation of turbulent flows based upon the use of the approximate deconvolution procedure to compute the Smagorinsky constant self-adaptively from the resolved flow quantities. Our numerical assessments for solving the Burgers turbulence problem shows that the proposed approach could be used as a viable tool to address the turbulence closure problem due to its flexibility.

  7. An FDTD algorithm for simulation of EM waves propagation in laser with static and dynamic gain models

    KAUST Repository

    Al-Jabr, Ahmad Ali

    2013-01-01

    This paper presents methods of simulating gain media in the finite difference time-domain (FDTD) algorithm utilizing a generalized polarization formulation. The gain can be static or dynamic. For static gain, Lorentzian and non-Lorentzian models are presented and tested. For the dynamic gain, rate equations for two-level and four-level models are incorporated in the FDTD scheme. The simulation results conform with the expected behavior of wave amplification and dynamic population inversion.

  8. Simulation of windblown dust transport from a mine tailings impoundment using a computational fluid dynamics model

    Science.gov (United States)

    Stovern, Michael; Felix, Omar; Csavina, Janae; Rine, Kyle P.; Russell, MacKenzie R.; Jones, Robert M.; King, Matt; Betterton, Eric A.; Sáez, A. Eduardo

    2014-09-01

    Mining operations are potential sources of airborne particulate metal and metalloid contaminants through both direct smelter emissions and wind erosion of mine tailings. The warmer, drier conditions predicted for the Southwestern US by climate models may make contaminated atmospheric dust and aerosols increasingly important, due to potential deleterious effects on human health and ecology. Dust emissions and dispersion of dust and aerosol from the Iron King Mine tailings in Dewey-Humboldt, Arizona, a Superfund site, are currently being investigated through in situ field measurements and computational fluid dynamics modeling. These tailings are heavily contaminated with lead and arsenic. Using a computational fluid dynamics model, we model dust transport from the mine tailings to the surrounding region. The model includes gaseous plume dispersion to simulate the transport of the fine aerosols, while individual particle transport is used to track the trajectories of larger particles and to monitor their deposition locations. In order to improve the accuracy of the dust transport simulations, both regional topographical features and local weather patterns have been incorporated into the model simulations. Results show that local topography and wind velocity profiles are the major factors that control deposition.

  9. Simulation of windblown dust transport from a mine tailings impoundment using a computational fluid dynamics model

    Science.gov (United States)

    Stovern, Michael; Felix, Omar; Csavina, Janae; Rine, Kyle P.; Russell, MacKenzie R.; Jones, Robert M.; King, Matt; Betterton, Eric A.; Sáez, A. Eduardo

    2014-01-01

    Mining operations are potential sources of airborne particulate metal and metalloid contaminants through both direct smelter emissions and wind erosion of mine tailings. The warmer, drier conditions predicted for the Southwestern US by climate models may make contaminated atmospheric dust and aerosols increasingly important, due to potential deleterious effects on human health and ecology. Dust emissions and dispersion of dust and aerosol from the Iron King Mine tailings in Dewey-Humboldt, Arizona, a Superfund site, are currently being investigated through in situ field measurements and computational fluid dynamics modeling. These tailings are heavily contaminated with lead and arsenic. Using a computational fluid dynamics model, we model dust transport from the mine tailings to the surrounding region. The model includes gaseous plume dispersion to simulate the transport of the fine aerosols, while individual particle transport is used to track the trajectories of larger particles and to monitor their deposition locations. In order to improve the accuracy of the dust transport simulations, both regional topographical features and local weather patterns have been incorporated into the model simulations. Results show that local topography and wind velocity profiles are the major factors that control deposition. PMID:25621085

  10. Application of shell model in molecular dynamics simulation to MgO

    Institute of Scientific and Technical Information of China (English)

    Liu Zi-Jiang; Cheng Xin-Lu; Chen Xiang-Rong; Zhang Hong; Lu Lai-Yu

    2004-01-01

    The P-V-T equation of state of MgO has been simulated under high pressure and elevated temperature using the molecular dynamics (MD) method with the breathing shell model (BSM). It is found that the MD simulation with BSM is very successful in reproducing accurately the measured molar volumes of MgO over a wide range of temperature and pressure. In addition, the MD simulation reproduces accurately the measured volume compression data of MgO up to 100GPa at 300K. It is demonstrated that the MD simulated P-V-T equation of state of MgO could be applied as a useful internal pressure calibration standard at elevated temperatures and high pressures.

  11. Dynamic wind turbine models in power system simulation tool DIgSILENT

    DEFF Research Database (Denmark)

    Hansen, Anca Daniela; Iov, F.; Sørensen, Poul Ejnar

    This report presents a collection of models and control strategies developed and implemented in the power system simulation tool PowerFactory DIgSILENT for different wind turbine concepts. It is the second edition of Risø-R-1400(EN) and it gathers and describes a whole wind turbine model database...... strategies have different goals e.g. fast response over disturbances, optimum power efficiency over a wider range of wind speeds, voltage ride-through capability including grid support. A dynamic model of a DC connection for active stall wind farms to the grid including the control is also implemented...

  12. GIS based generation of dynamic hydrological and land patch simulation models for rural watershed areas

    Directory of Open Access Journals (Sweden)

    M. Varga

    2016-03-01

    Full Text Available This paper introduces a GIS based methodology to generate dynamic process model for the simulation based analysis of a sensitive rural watershed. The Direct Computer Mapping (DCM based solution starts from GIS layers and, via the graph interpretation and graphical edition of the process network, the expert interface is able to integrate the field experts’ knowledge in the computer aided generation of the simulation model. The methodology was applied and tested for the Southern catchment basin of Lake Balaton, Hungary. In the simplified hydrological model the GIS description of nine watercourses, 121 water sections, 57 small lakes and 20 Lake Balaton compartments were mapped through the expert interface to the dynamic databases of the DCM model. The hydrological model involved precipitation, evaporation, transpiration, runoff, infiltration. The COoRdination of INformation on the Environment (CORINE land cover based simplified “land patch” model considered the effect of meteorological and hydrological scenarios on freshwater resources in the land patches, rivers and lakes. The first results show that the applied model generation methodology helps to build complex models, which, after validation can support the analysis of various land use, with the consideration of environmental aspects.

  13. A network model for simulating sediment dynamics within a small watershed (Invited)

    Science.gov (United States)

    Patil, S.; Ye, S.; Xu, X.; Harman, C. J.; Sivapalan, M.; Hassan, M. A.

    2010-12-01

    Although sediment transport is extensively studied at the scale of a river reach, sediment dynamics at the watershed scale are still poorly understood. Sediment dynamics at this scale are largely determined by the propagation of sediment pulses through the river network which are driven mostly by the variability in flow conditions. Here, we develop a model which simulates sediment export from small to medium size basins in two stages: (1) delivery of sediments from hillslope and bank erosion into the river channel, and (2) propagation of the sediments in the channel through the river network towards watershed outlet. The model conceptualizes a watershed as a collection of reaches or representative elementary watersheds (REW) that are connected to each other through the river network structure, and each REW comprises a lumped representation of a hillslope and channel component. The flow of water along the stream network is modeled through mass and momentum balance equations applied in all the REWs and sediment transport within each REW is simulated through sediment balance equations. Every reach receives inputs of sediments from upstream REWs and also from the erosion of adjacent hillslopes, banks and the channel bed. We tested the model using data from Goodwin Creek, a small (21.3 sq. km) watershed in Mississippi, USA. The model yields good estimates of the timing and magnitude of sediment events as well as event-scale hysteresis in the sediment concentration-discharge relationship. The model also captures reach scale degradation/aggradation dynamics at different locations within the watershed, which are useful in identifying primary erosion/deposition zones and the spatio-temporal patterns of sediment supply and depletion. As a next step, we will use this model to assess the impacts of changing land-use/climate scenarios on sediment dynamics, and also facilitate in modeling the transport of nutrients (e.g., Phosphorus) that propagate along the river system through

  14. Modeling and simulation of the dynamic behavior of portable proton exchange membrane fuel cells

    Energy Technology Data Exchange (ETDEWEB)

    Ziegler, C.

    2005-07-01

    In order to analyze the operational behavior, a mathematical model of planar self-breathing fuel cells is developed and validated in Chapter 3 of this thesis. The multicomponent transport of the species is considered as well as the couplings between the transport processes of heat, charge, and mass and the electrochemical reactions. Furthermore, to explain the oxygen mass transport limitation in the porous electrode of the cathode side an agglomerate model for the oxygen reduction reaction is developed. In Chapter 4 the important issue of liquid water generation and transport in PEMFCs is addressed. One of the major tasks when operating this type of fuel cell is avoiding the complete flooding of the PEMFC during operation. A one-dimensional and isothermal model is developed that is based on a coupled system of partial differential equations. The model contains a dynamic and two-phase description of the proton exchange membrane fuel cell. The mass transport in the gas phase and in the liquid phase is considered as well as the phase transition between liquid water and water vapor. The transport of charges and the electrochemical reactions are part of the model. Flooding effects that are caused by liquid water accumulation are described by this model. Moreover, the model contains a time-dependent description of the membrane that accounts for Schroeder's paradox. The model is applied to simulate cyclic voltammograms. Chapter 5 is focused on the dynamic investigation of PEMFC stacks. Understanding the dynamic behavior of fuel cell stacks is important for the operation and control of fuel cell stacks. Using the single cell model of Chapter 3 and the dynamic model of Chapter 4 as basis, a mathematical model of a PEMFC stack is developed. However, due to the complexity of a fuel cell stack, the spatial resolution and dynamic description of the liquid water transport are not accounted for. These restrictions allow for direct comparison between the solution variables of

  15. Dynamic Rupture Simulations Based on the Characterized Source Model of the 2011 Tohoku Earthquake

    Science.gov (United States)

    Tsuda, Kenichi; Iwase, Satoshi; Uratani, Hiroaki; Ogawa, Sachio; Watanabe, Takahide; Miyakoshi, Jun'ichi; Ampuero, Jean Paul

    2017-01-01

    The 2011 Off the Pacific Coast of Tohoku earthquake (Tohoku earthquake, M w 9.0) occurred on the Japan Trench and caused a devastating tsunami. Studies of this earthquake have revealed complex features of its rupture process. In particular, the shallow parts of the fault (near the trench) hosted large slip and long period seismic wave radiation, whereas the deep parts of the rupture (near the coast) hosted smaller slip and strong radiation of short period seismic waves. Understanding such depth-dependent feature of the rupture process of the Tohoku earthquake is necessary as it may occur during future mega-thrust earthquakes in this and other regions. In this study, we investigate the "characterized source model" of the Tohoku earthquake through dynamic rupture simulations. This source model divides the fault plane into several parts characterized by different size and frictional strength (main asperity, background area, etc.) and is widely used in Japan for the prediction of strong ground motion and tsunami through kinematic rupture simulations. Our characterized source model of the Tohoku earthquake comprises a large shallow asperity with moderate frictional strength, small deep asperities with high frictional strength, a background area with low frictional strength, and an area with dynamic weakening close to the trench (low dynamic friction coefficient as arising from, e.g., thermal pressurization). The results of our dynamic rupture simulation reproduce the main depth-dependent feature of the rupture process of the Tohoku earthquake. We also find that the width of the area close to the trench (equal to the distance from the trench to the shallow asperity, interpreted as the size of the accretionary prism) and the presence of dynamic weakening in this area have a significant influence on the final slip distribution. These results are useful to construct characterized source models for other subduction zones with different scale of the accretionary prism, such

  16. High-performance modeling of CO2 sequestration by coupling reservoir simulation and molecular dynamics

    KAUST Repository

    Bao, Kai

    2013-01-01

    The present work describes a parallel computational framework for CO2 sequestration simulation by coupling reservoir simulation and molecular dynamics (MD) on massively parallel HPC systems. In this framework, a parallel reservoir simulator, Reservoir Simulation Toolbox (RST), solves the flow and transport equations that describe the subsurface flow behavior, while the molecular dynamics simulations are performed to provide the required physical parameters. Numerous technologies from different fields are employed to make this novel coupled system work efficiently. One of the major applications of the framework is the modeling of large scale CO2 sequestration for long-term storage in the subsurface geological formations, such as depleted reservoirs and deep saline aquifers, which has been proposed as one of the most attractive and practical solutions to reduce the CO2 emission problem to address the global-warming threat. To effectively solve such problems, fine grids and accurate prediction of the properties of fluid mixtures are essential for accuracy. In this work, the CO2 sequestration is presented as our first example to couple the reservoir simulation and molecular dynamics, while the framework can be extended naturally to the full multiphase multicomponent compositional flow simulation to handle more complicated physical process in the future. Accuracy and scalability analysis are performed on an IBM BlueGene/P and on an IBM BlueGene/Q, the latest IBM supercomputer. Results show good accuracy of our MD simulations compared with published data, and good scalability are observed with the massively parallel HPC systems. The performance and capacity of the proposed framework are well demonstrated with several experiments with hundreds of millions to a billion cells. To our best knowledge, the work represents the first attempt to couple the reservoir simulation and molecular simulation for large scale modeling. Due to the complexity of the subsurface systems

  17. DengueME: A Tool for the Modeling and Simulation of Dengue Spatiotemporal Dynamics

    Directory of Open Access Journals (Sweden)

    Tiago França Melo de Lima

    2016-09-01

    Full Text Available The prevention and control of dengue are great public health challenges for many countries, particularly since 2015, as other arboviruses have been observed to interact significantly with dengue virus. Different approaches and methodologies have been proposed and discussed by the research community. An important tool widely used is modeling and simulation, which help us to understand epidemic dynamics and create scenarios to support planning and decision making processes. With this aim, we proposed and developed DengueME, a collaborative open source platform to simulate dengue disease and its vector’s dynamics. It supports compartmental and individual-based models, implemented over a GIS database, that represent Aedes aegypti population dynamics, human demography, human mobility, urban landscape and dengue transmission mediated by human and mosquito encounters. A user-friendly graphical interface was developed to facilitate model configuration and data input, and a library of models was developed to support teaching-learning activities. DengueME was applied in study cases and evaluated by specialists. Other improvements will be made in future work, to enhance its extensibility and usability.

  18. DengueME: A Tool for the Modeling and Simulation of Dengue Spatiotemporal Dynamics

    Science.gov (United States)

    de Lima, Tiago França Melo; Lana, Raquel Martins; de Senna Carneiro, Tiago Garcia; Codeço, Cláudia Torres; Machado, Gabriel Souza; Ferreira, Lucas Saraiva; de Castro Medeiros, Líliam César; Davis Junior, Clodoveu Augusto

    2016-01-01

    The prevention and control of dengue are great public health challenges for many countries, particularly since 2015, as other arboviruses have been observed to interact significantly with dengue virus. Different approaches and methodologies have been proposed and discussed by the research community. An important tool widely used is modeling and simulation, which help us to understand epidemic dynamics and create scenarios to support planning and decision making processes. With this aim, we proposed and developed DengueME, a collaborative open source platform to simulate dengue disease and its vector’s dynamics. It supports compartmental and individual-based models, implemented over a GIS database, that represent Aedes aegypti population dynamics, human demography, human mobility, urban landscape and dengue transmission mediated by human and mosquito encounters. A user-friendly graphical interface was developed to facilitate model configuration and data input, and a library of models was developed to support teaching-learning activities. DengueME was applied in study cases and evaluated by specialists. Other improvements will be made in future work, to enhance its extensibility and usability. PMID:27649226

  19. DengueME: A Tool for the Modeling and Simulation of Dengue Spatiotemporal Dynamics.

    Science.gov (United States)

    de Lima, Tiago França Melo; Lana, Raquel Martins; de Senna Carneiro, Tiago Garcia; Codeço, Cláudia Torres; Machado, Gabriel Souza; Ferreira, Lucas Saraiva; de Castro Medeiros, Líliam César; Davis Junior, Clodoveu Augusto

    2016-09-15

    The prevention and control of dengue are great public health challenges for many countries, particularly since 2015, as other arboviruses have been observed to interact significantly with dengue virus. Different approaches and methodologies have been proposed and discussed by the research community. An important tool widely used is modeling and simulation, which help us to understand epidemic dynamics and create scenarios to support planning and decision making processes. With this aim, we proposed and developed DengueME, a collaborative open source platform to simulate dengue disease and its vector's dynamics. It supports compartmental and individual-based models, implemented over a GIS database, that represent Aedes aegypti population dynamics, human demography, human mobility, urban landscape and dengue transmission mediated by human and mosquito encounters. A user-friendly graphical interface was developed to facilitate model configuration and data input, and a library of models was developed to support teaching-learning activities. DengueME was applied in study cases and evaluated by specialists. Other improvements will be made in future work, to enhance its extensibility and usability.

  20. A system dynamics model for simulating the logistics demand dynamics of metropolitans: A case study of Beijing, China

    Directory of Open Access Journals (Sweden)

    Ying Qiu

    2015-05-01

    Full Text Available Purpose: We attempted to propose an approach to simulate the dynamics of Beijing’s logistics demand, which can do some help to find out the dynamics path of the needed storage and shipment, put forward with logistics policies and enhance logistics service. Design/methodology/approach: We present a paper with system dynamics (SD methodology, which was run by the software of Vensim®. Findings: With SD model, causal loop diagram and stock and flow diagram are constructed, as well as some experiments and policy analysis. The research findings revealed that the increase of average shipping capacity for a vehicle will bring a decrease in congestion and CO2 emission directly and the decrease of the average fuel use for a vehicle can help with the reduction of CO2 emission directly. Both the two parameters are the indirect causes of logistics demand dynamics in Beijing. Originality/value: Researches of this paper are aiming at handling logistics demand dynamics of Beijing, problems belonging to the area of complex systems, with SD model, where, to the best of our knowledge, no significant research has been done.

  1. Kinematic and Dynamic Modeling and Simulation of Four Stroke Petrol Engine

    Directory of Open Access Journals (Sweden)

    Dr Kartikeya Tripathi

    2014-06-01

    Full Text Available This paper presents the kinematic and dynamic modeling and simulation of an internal combustion engine. The study aims to conduct the kinematic and dynamic simulation of the four stroke engine in ADAMS/view software. The thermodynamic cycle (Otto cycle of a standard four stroke engine is calculated by MATLAB 11.0 and is implemented in ADAMS/view to study the dynamic behavior. All the parts of the engine are modeled in Pro-E according to the original dimension of engine. The assembly from Pro-E is imported in ADAMS/view and proper joints are applied to it. The gas force acting on the piston according to the Otto cycle is applied as a single component force. ADAMS/view help to perform the kinematic and dynamic analysis of the engine easily as the inputs required for the analysis are very less and results can be obtained in terms of position, velocity, acceleration and force acting on the parts and at joints of the mechanism.

  2. Simulation Model for Dynamic Operation of Double-Effect Absorption Chillers

    Directory of Open Access Journals (Sweden)

    Ahmed Mojahid Sid Ahmed Mohammed Salih

    2014-07-01

    Full Text Available The development in the field of refrigeration and air conditioning systems driven by absorption cycles acquired a considerable importance recently. For commercial absorption chillers, an essential challenge for creating chiller model certainly is the shortage of components technical specifications. These kinds of specifications are usually proprietary for chillers producers. In this paper, a double-effect parallel-flow-type steam absorption chiller model based on thermodynamic and energy equations is presented. The chiller studied is Lithium bromide-water with capacity of 1250 RT (Refrigeration Tons. The governing equations of the dynamic operation of the chiller are developed. From available design information, the values of the overall heat transfer coefficients multiplied by the surface area are computed. The dynamic operation of the absorption chiller is simulated to study the performance of the system. The model is able to provide essential details of the temperature, concentration, and flow rate at each state point in the chiller.

  3. Parametric Study of ReaxFF Simulation Parameters for Molecular Dynamics Modeling of Reactive Carbon Gases.

    Science.gov (United States)

    Jensen, Benjamin D; Bandyopadhyay, Ananyo; Wise, Kristopher E; Odegard, Gregory M

    2012-09-11

    The development of innovative carbon-based materials can be greatly facilitated by molecular modeling techniques. Although the Reax Force Field (ReaxFF) can be used to simulate the chemical behavior of carbon-based systems, the simulation settings required for accurate predictions have not been fully explored. Using the ReaxFF, molecular dynamics (MD) simulations are used to simulate the chemical behavior of pure carbon and hydrocarbon reactive gases that are involved in the formation of carbon structures such as graphite, buckyballs, amorphous carbon, and carbon nanotubes. It is determined that the maximum simulation time step that can be used in MD simulations with the ReaxFF is dependent on the simulated temperature and selected parameter set, as are the predicted reaction rates. It is also determined that different carbon-based reactive gases react at different rates, and that the predicted equilibrium structures are generally the same for the different ReaxFF parameter sets, except in the case of the predicted formation of large graphitic structures with the Chenoweth parameter set under specific conditions.

  4. Nonlinear Dynamic Modeling and Simulation of a Passively Cooled Small Modular Reactor

    Science.gov (United States)

    Arda, Samet Egemen

    A nonlinear dynamic model for a passively cooled small modular reactor (SMR) is developed. The nuclear steam supply system (NSSS) model includes representations for reactor core, steam generator, pressurizer, hot leg riser and downcomer. The reactor core is modeled with the combination of: (1) neutronics, using point kinetics equations for reactor power and a single combined neutron group, and (2) thermal-hydraulics, describing the heat transfer from fuel to coolant by an overall heat transfer resistance and single-phase natural circulation. For the helical-coil once-through steam generator, a single tube depiction with time-varying boundaries and three regions, i.e., subcooled, boiling, and superheated, is adopted. The pressurizer model is developed based upon the conservation of fluid mass, volume, and energy. Hot leg riser and downcomer are treated as first-order lags. The NSSS model is incorporated with a turbine model which permits observing the power with given steam flow, pressure, and enthalpy as input. The overall nonlinear system is implemented in the Simulink dynamic environment. Simulations for typical perturbations, e.g., control rod withdrawal and increase in steam demand, are run. A detailed analysis of the results show that the steady-state values for full power are in good agreement with design data and the model is capable of predicting the dynamics of the SMR. Finally, steady-state control programs for reactor power and pressurizer pressure are also implemented and their effect on the important system variables are discussed.

  5. Numerical Simulation of a Tumor Growth Dynamics Model Using Particle Swarm Optimization.

    Science.gov (United States)

    Wang, Zhijun; Wang, Qing

    Tumor cell growth models involve high-dimensional parameter spaces that require computationally tractable methods to solve. To address a proposed tumor growth dynamics mathematical model, an instance of the particle swarm optimization method was implemented to speed up the search process in the multi-dimensional parameter space to find optimal parameter values that fit experimental data from mice cancel cells. The fitness function, which measures the difference between calculated results and experimental data, was minimized in the numerical simulation process. The results and search efficiency of the particle swarm optimization method were compared to those from other evolutional methods such as genetic algorithms.

  6. Deformation-induced damage and recovery in model hydrogels - A molecular dynamics simulation

    Science.gov (United States)

    Zidek, Jan; Milchev, Andrey; Jancar, Josef; Vilgis, Thomas A.

    2016-09-01

    Using molecular dynamics simulation of a model hybrid cross-link hydrogel, we investigate the network damage evolution and the related structure transformations. We model the hydrogel structure as a network-connected assembly of crosslinked clusters whereby deformation-induced damage is considered along with network recovery. The two principal mechanisms involved in hydrogel recovery from deformation include segment hops of the building structure units (segments) between clusters and cluster shape modification. These mechanisms act either instantaneously, or with a certain time delay after the onset of deformation. By elucidating the conditions under which one of the mechanisms prevails, one may design hydrogel materials with a desired response to deformation.

  7. Inference of epidemiological dynamics based on simulated phylogenies using birth-death and coalescent models.

    Directory of Open Access Journals (Sweden)

    Veronika Boskova

    2014-11-01

    Full Text Available Quantifying epidemiological dynamics is crucial for understanding and forecasting the spread of an epidemic. The coalescent and the birth-death model are used interchangeably to infer epidemiological parameters from the genealogical relationships of the pathogen population under study, which in turn are inferred from the pathogen genetic sequencing data. To compare the performance of these widely applied models, we performed a simulation study. We simulated phylogenetic trees under the constant rate birth-death model and the coalescent model with a deterministic exponentially growing infected population. For each tree, we re-estimated the epidemiological parameters using both a birth-death and a coalescent based method, implemented as an MCMC procedure in BEAST v2.0. In our analyses that estimate the growth rate of an epidemic based on simulated birth-death trees, the point estimates such as the maximum a posteriori/maximum likelihood estimates are not very different. However, the estimates of uncertainty are very different. The birth-death model had a higher coverage than the coalescent model, i.e. contained the true value in the highest posterior density (HPD interval more often (2-13% vs. 31-75% error. The coverage of the coalescent decreases with decreasing basic reproductive ratio and increasing sampling probability of infecteds. We hypothesize that the biases in the coalescent are due to the assumption of deterministic rather than stochastic population size changes. Both methods performed reasonably well when analyzing trees simulated under the coalescent. The methods can also identify other key epidemiological parameters as long as one of the parameters is fixed to its true value. In summary, when using genetic data to estimate epidemic dynamics, our results suggest that the birth-death method will be less sensitive to population fluctuations of early outbreaks than the coalescent method that assumes a deterministic exponentially growing

  8. A SIMPLIFIED MODEL OF THREE-PHASE BANK OF CURRENT TRANSFORMERS IN THE DYNAMIC SIMULATION SYSTEM

    Directory of Open Access Journals (Sweden)

    I. V. Novash

    2015-01-01

    Full Text Available  The article presents and substantiates a simplified mathematical simulation model realization technique for a three-phase bank of current transformers (CT based on their nameplate data. The secondary windings and load of the current transformers form a Y-connected circuit with neutral conductor. Consistent with the presented technique the simplified mathematical simulation realizes in the dynamic-modeling environment of MatLab–Simulink–SimPowerSystems. This simulation allows obtaining the secondary current curve shape entering only the nameplate data of the CT being simulated. Thus, the simulation under consideration enables the assessment of technical feasibility of the CT from viewpoint of correct functioning of the relay protective devices during transient processes in the electric energy systems.Employing the model, the authors conduct computational experiments simulating the CT typical operating modes: short-circuit current passage with presence/absence of the direct component and short-circuit current passage with presence of the direct component and residual magnetic induction of the CT. The paper examines the modes of automatic re-closing failure at different stages of the breaker closure with oscillograms drawn illustrating each characteristic case.The authors compare two methods for the CT iron magnetization-curve assigning: manual approximation and the Ollendorf-formula approximation. Relying on this comparison they conclude on feasability of application of the magnetization-curve approximating function for the CT operating analysis during transient processes in the electric energy systems. An elaborated user-friendly graphic interface provides a means of visual assigning the CT nominal parameters, the residual magnetic induction, and the method of the transformer iron magnetization curve approximation. The results of conducted computational experiments prove feasibility of the CT-bank simulation model.

  9. Reactive molecular dynamics simulation and chemical kinetic modeling of pyrolysis and combustion of n-dodecane

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Quan-De [College of Chemistry, Sichuan University, Chengdu (China); Wang, Jing-Bo; Li, Juan-Qin; Tan, Ning-Xin; Li, Xiang-Yuan [College of Chemical Engineering, Sichuan University, Chengdu (China)

    2011-02-15

    The initiation mechanisms and kinetics of pyrolysis and combustion of n-dodecane are investigated by using the reactive molecular dynamics (ReaxFF MD) simulation and chemical kinetic modeling. From ReaxFF MD simulations, we find the initiation mechanisms of pyrolysis of n-dodecane are mainly through two pathways, (1) the cleavage of C-C bond to form smaller hydrocarbon radicals, and (2) the dehydrogenation reaction to form an H radical and the corresponding n-C{sub 12}H{sub 25} radical. Another pathway is the H-abstraction reactions by small radicals including H, CH{sub 3}, and C{sub 2}H{sub 5}, which are the products after the initiation reaction of n-dodecane pyrolysis. ReaxFF MD simulations lead to reasonable Arrhenius parameters compared with experimental results based on first-order kinetic analysis of n-dodecane pyrolysis. The density/pressure effects on the pyrolysis of n-dodecane are also analyzed. By appropriate mapping of the length and time from macroscopic kinetic modeling to ReaxFF MD, a simple comparison of the conversion of n-dodecane from ReaxFF MD simulations and that from kinetic modeling is performed. In addition, the oxidation of n-dodecane is studied by ReaxFF MD simulations. We find that formaldehyde molecule is an important intermediate in the oxidation of n-dodecane, which has been confirmed by kinetic modeling, and ReaxFF leads to reasonable reaction pathways for the oxidation of n-dodecane. These results indicate that ReaxFF MD simulations can give an atomistic description of the initiation mechanism and product distributions of pyrolysis and combustion for hydrocarbon fuels, and can be further used to provide molecular based robust kinetic reaction mechanism for chemical kinetic modeling of hydrocarbon fuels. (author)

  10. Benchmarking computational fluid dynamics models of lava flow simulation for hazard assessment, forecasting, and risk management

    Science.gov (United States)

    Dietterich, Hannah; Lev, Einat; Chen, Jiangzhi; Richardson, Jacob A.; Cashman, Katharine V.

    2017-01-01

    Numerical simulations of lava flow emplacement are valuable for assessing lava flow hazards, forecasting active flows, designing flow mitigation measures, interpreting past eruptions, and understanding the controls on lava flow behavior. Existing lava flow models vary in simplifying assumptions, physics, dimensionality, and the degree to which they have been validated against analytical solutions, experiments, and natural observations. In order to assess existing models and guide the development of new codes, we conduct a benchmarking study of computational fluid dynamics (CFD) models for lava flow emplacement, including VolcFlow, OpenFOAM, FLOW-3D, COMSOL, and MOLASSES. We model viscous, cooling, and solidifying flows over horizontal planes, sloping surfaces, and into topographic obstacles. We compare model results to physical observations made during well-controlled analogue and molten basalt experiments, and to analytical theory when available. Overall, the models accurately simulate viscous flow with some variability in flow thickness where flows intersect obstacles. OpenFOAM, COMSOL, and FLOW-3D can each reproduce experimental measurements of cooling viscous flows, and OpenFOAM and FLOW-3D simulations with temperature-dependent rheology match results from molten basalt experiments. We assess the goodness-of-fit of the simulation results and the computational cost. Our results guide the selection of numerical simulation codes for different applications, including inferring emplacement conditions of past lava flows, modeling the temporal evolution of ongoing flows during eruption, and probabilistic assessment of lava flow hazard prior to eruption. Finally, we outline potential experiments and desired key observational data from future flows that would extend existing benchmarking data sets.

  11. Empirical tight-binding force model for molecular-dynamics simulation of Si

    Science.gov (United States)

    Wang, C. Z.; Chan, C. T.; Ho, K. M.

    1989-04-01

    A scheme of molecular-dynamics simulation using the empirical tight-binding force model is proposed. The scheme allows the interatomic interactions involved in the molecular dynamics to be determined by first-principles total-energy and electronic-structure calculations without resorting to fitting experimental data. For a first application of the scheme we show that a very simple nearest-neighbor two-center empirical tight-binding force model is able to stabilize the diamond structure of Si within a reasonable temperature range. We also show that the scheme makes possible the quantitative calculation of the temperature dependence of various anharmonic effects such as lattice thermal expansion, temperature-dependent phonon linewidths, and phonon frequency shifts.

  12. Dynamic wind turbine models in power system simulation tool DIgSILENT

    Energy Technology Data Exchange (ETDEWEB)

    Hansen, A.D.; Iov, F.; Soerensen, Poul.; Cutululis, N.; Jauch, C.; Blaabjerg, F.

    2007-08-15

    This report presents a collection of models and control strategies developed and implemented in the power system simulation tool PowerFactory DIgSILENT for different wind turbine concepts. It is the second edition of Risoe-R-1400(EN) and it gathers and describes a whole wind turbine model database built-op and developed during several national research projects, carried out at Risoe DTU National Laboratory for Sustainable Energy and Aalborg University, in the period 2001-2007. The overall objective of these projects was to create a wind turbine model database able to support the analysis of the interaction between the mechanical structure of the wind turbine and the electrical grid during different operational modes. The report provides thus a description of the wind turbines modelling, both at a component level and at a system level. The report contains both the description of DIgSILENT built-in models for the electrical components of a grid connected wind turbine (e.g. induction generators, power converters, transformers) and the models developed by the user, in the dynamic simulation language DSL of DIgSILENT, for the non-electrical components of the wind turbine (wind model, aerodynamic model, mechanical model). The initialisation issues on the wind turbine models into the power system simulation are also presented. The main attention in the report is drawn to the modelling at the system level of the following wind turbine concepts: (1) Fixed speed active stall wind turbine concept (2) Variable speed doubly-fed induction generator wind turbine concept (3) Variable speed multi-pole permanent magnet synchronous generator wind turbine concept These wind turbine concept models can be used and even extended for the study of different aspects, e.g. the assessment of power quality, control strategies, connection of the wind turbine at different types of grid and storage systems. Different control strategies have been developed and implemented for these wind turbine

  13. Multi-scale interactions of geological processes during mineralization: cascade dynamics model and multifractal simulation

    Directory of Open Access Journals (Sweden)

    L. Yao

    2011-03-01

    Full Text Available Relations between mineralization and certain geological processes are established mostly by geologist's knowledge of field observations. However, these relations are descriptive and a quantitative model of how certain geological processes strengthen or hinder mineralization is not clear, that is to say, the mechanism of the interactions between mineralization and the geological framework has not been thoroughly studied. The dynamics behind these interactions are key in the understanding of fractal or multifractal formations caused by mineralization, among which singularities arise due to anomalous concentration of metals in narrow space. From a statistical point of view, we think that cascade dynamics play an important role in mineralization and studying them can reveal the nature of the various interactions throughout the process. We have constructed a multiplicative cascade model to simulate these dynamics. The probabilities of mineral deposit occurrences are used to represent direct results of mineralization. Multifractal simulation of probabilities of mineral potential based on our model is exemplified by a case study dealing with hydrothermal gold deposits in southern Nova Scotia, Canada. The extent of the impacts of certain geological processes on gold mineralization is related to the scale of the cascade process, especially to the maximum cascade division number nmax. Our research helps to understand how the singularity occurs during mineralization, which remains unanswered up to now, and the simulation may provide a more accurate distribution of mineral deposit occurrences that can be used to improve the results of the weights of evidence model in mapping mineral potential.

  14. A Modal Model to Simulate Typical Structural Dynamic Nonlinearity [PowerPoint

    Energy Technology Data Exchange (ETDEWEB)

    Mayes, Randall L.; Pacini, Benjamin Robert; Roettgen, Dan

    2016-01-01

    Some initial investigations have been published which simulate nonlinear response with almost traditional modal models: instead of connecting the modal mass to ground through the traditional spring and damper, a nonlinear Iwan element was added. This assumes that the mode shapes do not change with amplitude and there are no interactions between modal degrees of freedom. This work expands on these previous studies. An impact experiment is performed on a structure which exhibits typical structural dynamic nonlinear response, i.e. weak frequency dependence and strong damping dependence on the amplitude of vibration. Use of low level modal test results in combination with high level impacts are processed using various combinations of modal filtering, the Hilbert Transform and band-pass filtering to develop response data that are then fit with various nonlinear elements to create a nonlinear pseudo-modal model. Simulations of forced response are compared with high level experimental data for various nonlinear element assumptions.

  15. Dynamic Modeling and Motion Simulation for A Winged Hybrid-Driven Underwater Glider

    Institute of Scientific and Technical Information of China (English)

    WANG Shu-xin; SUN Xiu-jun; WANG Yan-hui; WU Jian-guo; WANG Xiao-ming

    2011-01-01

    PETREL,a winged hybrid-driven underwater glider is a novel and practical marine survey platform which combines the features of legacy underwater glider and conventional AUV(autonomous underwater vehicle).It can be treated as a multi-rigid-body system with a floating base and a particular hydrodynamic profile.In this paper,theorems on linear and angular momentum are used to establish the dynamic equations of motion of each rigid body and the effect of translational and rotational motion of internal masses on the attitude control are taken into consideration.In addition,due to the unique external shape with fixed wings and deflectable rudders and the dual-drive operation in thrust and glide modes,the approaches of building dynamic model of conventional AUV and hydrodynamic model of submarine are introduced,and the tailored dynamic equations of the hybrid glider are formulated.Moreover,the behaviors of motion in glide and thrust operation are analyzed based on the simulation and the feasibility of the dynamic model is validated by data from lake field trials.

  16. Trends in Mesospheric Dynamics and Chemistry: Simulations With a Model of the Entire Atmosphere

    Science.gov (United States)

    Brasseur, G. P.

    2005-05-01

    The cooling resulting from infrared CO2 radiative transfer is a major contribution to the energy budget of the middle atmosphere and thermosphere. The rapid increase of the atmospheric CO2 concentration resulting from anthropogenic emissions is therefore expected to lead, in general, to a substantial cooling in this height range. This can potentially be counteracted by heating due to absorption of near infrared radiation by CO2. Changes in ozone as a consequence of increasing methane and water vapor may also have an impact on the energy budget as dynamical changes caused by increased tropospheric temperatures. By means of numerical simulations with a general circulation and chemistry model of the entire atmosphere we will address the following questions: 1.) Can state-of-the-art atmospheric modeling explain the mesospheric temperature trends observed during the last decades? 2.)Which part of the temperature changes resulting from an increase of atmospheric CO2 is caused by local changes in the radiative budget and which part is influenced by remote dynamical effects? The model used is the newly developed Hamburg Model of the Neutral and Ionized Atmosphere (HAMMONIA) that resolves the atmosphere from the Earth's surface up to about 250 km altitude, and is based on the 3-D dynamics from the ECHAM5 general circulation model and the chemistry scheme from MOZART-3. Results from different time slice experiment representative of years 1970 and 2000, and for a doubling of CO2 will be presented.

  17. Model HULIS compounds in nanoaerosol clusters - investigations of surface tension and aggregate formation using molecular dynamics simulations

    National Research Council Canada - National Science Library

    T. Hede; X. Li; C. Leck; Y. Tu; H. Ågren

    2011-01-01

    .... In this study we use molecular dynamics simulations to show that model humic-like substances (HULIS) in systems containing 10 000 water molecules mimic experimental data well referring to reduction of surface tension...

  18. System Dynamics Model and Simulation of Employee Work-Family Conflict in the Construction Industry

    Directory of Open Access Journals (Sweden)

    Guangdong Wu

    2016-10-01

    Full Text Available The construction industry is a demanding work environment where employees’ work-family conflict is particularly prominent. This conflict has a significant impact on job and family satisfaction and performance of employees. In order to analyze the dynamic evolution of construction industry employee’s work-family conflict between work and family domains, this paper constructs a bi-directional dynamic model framework of work-family conflict by referring to the relevant literature. Consequently, a system dynamics model of employee’s work-family conflict in the construction industry is established, and a simulation is conducted. The simulation results indicate that construction industry employees experience work interference with family conflict (WIFC levels which are significantly greater than the family interference with work conflict (FIWC levels. This study also revealed that improving work flexibility and organizational support can have a positive impact on the satisfaction and performance of construction industry employees from a work and family perspective. Furthermore, improving family support can only significantly improve employee job satisfaction.

  19. System Dynamics Model and Simulation of Employee Work-Family Conflict in the Construction Industry.

    Science.gov (United States)

    Wu, Guangdong; Duan, Kaifeng; Zuo, Jian; Yang, Jianlin; Wen, Shiping

    2016-10-28

    The construction industry is a demanding work environment where employees' work-family conflict is particularly prominent. This conflict has a significant impact on job and family satisfaction and performance of employees. In order to analyze the dynamic evolution of construction industry employee's work-family conflict between work and family domains, this paper constructs a bi-directional dynamic model framework of work-family conflict by referring to the relevant literature. Consequently, a system dynamics model of employee's work-family conflict in the construction industry is established, and a simulation is conducted. The simulation results indicate that construction industry employees experience work interference with family conflict (WIFC) levels which are significantly greater than the family interference with work conflict (FIWC) levels. This study also revealed that improving work flexibility and organizational support can have a positive impact on the satisfaction and performance of construction industry employees from a work and family perspective. Furthermore, improving family support can only significantly improve employee job satisfaction.

  20. System Dynamics Model and Simulation of Employee Work-Family Conflict in the Construction Industry

    Science.gov (United States)

    Wu, Guangdong; Duan, Kaifeng; Zuo, Jian; Yang, Jianlin; Wen, Shiping

    2016-01-01

    The construction industry is a demanding work environment where employees’ work-family conflict is particularly prominent. This conflict has a significant impact on job and family satisfaction and performance of employees. In order to analyze the dynamic evolution of construction industry employee’s work-family conflict between work and family domains, this paper constructs a bi-directional dynamic model framework of work-family conflict by referring to the relevant literature. Consequently, a system dynamics model of employee’s work-family conflict in the construction industry is established, and a simulation is conducted. The simulation results indicate that construction industry employees experience work interference with family conflict (WIFC) levels which are significantly greater than the family interference with work conflict (FIWC) levels. This study also revealed that improving work flexibility and organizational support can have a positive impact on the satisfaction and performance of construction industry employees from a work and family perspective. Furthermore, improving family support can only significantly improve employee job satisfaction. PMID:27801857

  1. The Romulus cosmological simulations: a physical approach to the formation, dynamics and accretion models of SMBHs

    Science.gov (United States)

    Tremmel, M.; Karcher, M.; Governato, F.; Volonteri, M.; Quinn, T. R.; Pontzen, A.; Anderson, L.; Bellovary, J.

    2017-09-01

    We present a novel implementation of supermassive black hole (SMBH) formation, dynamics and accretion in the massively parallel tree+SPH code, ChaNGa. This approach improves the modelling of SMBHs in fully cosmological simulations, allowing for a more detailed analysis of SMBH-galaxy co-evolution throughout cosmic time. Our scheme includes novel, physically motivated models for SMBH formation, dynamics and sinking timescales within galaxies and SMBH accretion of rotationally supported gas. The sub-grid parameters that regulate star formation (SF) and feedback from SMBHs and SNe are optimized against a comprehensive set of z = 0 galaxy scaling relations using a novel, multidimensional parameter search. We have incorporated our new SMBH implementation and parameter optimization into a new set of high-resolution, large-scale cosmological simulations called Romulus. We present initial results from our flagship simulation, Romulus25, showing that our SMBH model results in SF efficiency, SMBH masses and global SF and SMBH accretion histories at high redshift that are consistent with observations. We discuss the importance of SMBH physics in shaping the evolution of massive galaxies and show how SMBH feedback is much more effective at regulating SF compared to SNe feedback in this regime. Further, we show how each aspect of our SMBH model impacts this evolution compared to more common approaches. Finally, we present a science application of this scheme studying the properties and time evolution of an example dual active galactic nucleus system, highlighting how our approach allows simulations to better study galaxy interactions and SMBH mergers in the context of galaxy-BH co-evolution.

  2. Three-dimensional modelling of stacked turbidite channels in West Africa: impact on dynamic reservoir simulations

    Energy Technology Data Exchange (ETDEWEB)

    Labourdette, Richard; Poncet, Jerome; Seguin, Julien; Temple, Francois [Total, Geoscience Technologies, Pau, 64 (France); Hegre, JoAnn; Irving, Alan [Total E and P UK plc, Geoscience Research Centre, Aberdeen (United Kingdom)

    2006-07-01

    The examination of production history from hydrocarbon fields composed of turbidite deposits indicates that fluid flow behaviour is often more complex than expected. The cause is commonly linked to the presence of fine-scale sedimentary heterogeneities, which complicate the reservoir. This is especially true in the case of turbiditic submarine channel complexes with final channel-filling stages composed of lateral migration deposits. These fine-scale heterogeneities are usually below seismic resolution and are rarely represented in initial reservoir models designed for such fields. Thus, it is difficult to match the production history or identify methods to improve production and reduce associated risks. The various depositional patterns recognized in channel migration and aggradation packages from the Oligocene Malembo Formation of the Congo Basin, offshore Angola, exhibit different dynamic responses when modelled in a reservoir simulator. These dynamic differences are related to the different preservation rates of bank collapse sediments within isolated channel bodies, hereafter referred to as 'elementary channels'. According to these preservation differences, the vertical stacking pattern of channels results in better connectivity than the true lateral migration. This effect has been incorporated into a full-field simulation model by applying petrophysical upscaling methods. The recognition and modelling of detailed sedimentological heterogeneities, and their distribution along full-field models produces a better history match when the inherent uncertainties have been taken into account. Incorporating all available data and concepts to define reservoir architecture is essential in understanding the impact that fine-scale heterogeneities have on reservoir management. As the lateral extent and areal distribution of heterogeneities is still unknown, our modelling workflow incorporates uncertainty in the form of multiple realizations to identify and

  3. Benchmarking Computational Fluid Dynamics Models for Application to Lava Flow Simulations and Hazard Assessment

    Science.gov (United States)

    Dietterich, H. R.; Lev, E.; Chen, J.; Cashman, K. V.; Honor, C.

    2015-12-01

    Recent eruptions in Hawai'i, Iceland, and Cape Verde highlight the need for improved lava flow models for forecasting and hazard assessment. Existing models used for lava flow simulation range in assumptions, complexity, and the degree to which they have been validated against analytical solutions, experiments, and natural observations. In order to assess the capabilities of existing models and test the development of new codes, we conduct a benchmarking study of computational fluid dynamics models for lava flows, including VolcFlow, OpenFOAM, Flow3D, and COMSOL. Using new benchmark scenarios defined in Cordonnier et al. (2015) as a guide, we model Newtonian, Herschel-Bulkley and cooling flows over inclined planes, obstacles, and digital elevation models with a wide range of source conditions. Results are compared to analytical theory, analogue and molten basalt experiments, and measurements from natural lava flows. Our study highlights the strengths and weakness of each code, including accuracy and computational costs, and provides insights regarding code selection. We apply the best-fit codes to simulate the lava flows in Harrat Rahat, a predominately mafic volcanic field in Saudi Arabia. Input parameters are assembled from rheology and volume measurements of past flows using geochemistry, crystallinity, and present-day lidar and photogrammetric digital elevation models. With these data, we use our verified models to reconstruct historic and prehistoric events, in order to assess the hazards posed by lava flows for Harrat Rahat.

  4. Oscillatory shear response of dilute ferrofluids: predictions from rotational Brownian dynamics simulations and ferrohydrodynamics modeling.

    Science.gov (United States)

    Soto-Aquino, D; Rosso, D; Rinaldi, C

    2011-11-01

    Ferrofluids are colloidal suspensions of magnetic nanoparticles that exhibit normal liquid behavior in the absence of magnetic fields but respond to imposed magnetic fields by changing their viscosity without loss of fluidity. The response of ferrofluids to constant shear and magnetic fields has received a lot of attention, but the response of ferrofluids to oscillatory shear remains largely unexplored. In the present work we used rotational Brownian dynamics to study the dynamic properties of ferrofluids with thermally blocked nanoparticles under oscillatory shear and constant magnetic fields. Comparisons between simulations and modeling using the ferrohydrodynamics equations were also made. Simulation results show that, for small rotational Péclet number, the in-phase and out-of-phase components of the complex viscosity depend on the magnitude of the magnetic field and frequency of the shear, following a Maxwell-like model with field-dependent viscosity and characteristic time equal to the field-dependent transverse magnetic relaxation time of the nanoparticles. Comparison between simulations and the numerical solution of the ferrohydrodynamic equations shows that the oscillatory rotational magnetoviscosity for an oscillating shear field obtained using the kinetic magnetization relaxation equation quantitatively agrees with simulations for a wide range of Péclet number and Langevin parameter but has quantitative deviations from the simulations at high values of the Langevin parameter. These predictions indicate an apparent elastic character to the rheology of these suspensions, even though we are considering the infinitely dilute limit in which there are negligible particle-particle interactions and, as such, chains do not form. Additionally, an asymptotic analytical solution of the ferrohydrodynamics equations, valid for Pe<2, was used to demonstrate that the Cox-Merz rule applies for dilute ferrofluids under conditions of small shear rates. At higher shear

  5. Modeled response of the West Nile virus vector Culex quinquefasciatus to changing climate using the dynamic mosquito simulation model

    Science.gov (United States)

    Morin, Cory W.; Comrie, Andrew C.

    2010-09-01

    Climate can strongly influence the population dynamics of disease vectors and is consequently a key component of disease ecology. Future climate change and variability may alter the location and seasonality of many disease vectors, possibly increasing the risk of disease transmission to humans. The mosquito species Culex quinquefasciatus is a concern across the southern United States because of its role as a West Nile virus vector and its affinity for urban environments. Using established relationships between atmospheric variables (temperature and precipitation) and mosquito development, we have created the Dynamic Mosquito Simulation Model (DyMSiM) to simulate Cx. quinquefasciatus population dynamics. The model is driven with climate data and validated against mosquito count data from Pasco County, Florida and Coachella Valley, California. Using 1-week and 2-week filters, mosquito trap data are reproduced well by the model ( P climate projection data generated by the National Center for Atmospheric Research CCSM3 general circulation model, we applied temperature and precipitation offsets to the climate data at each location to evaluate mosquito population sensitivity to possible future climate conditions. We found that temperature and precipitation shifts act interdependently to cause remarkable changes in modeled mosquito population dynamics. Impacts include a summer population decline from drying in California due to loss of immature mosquito habitats, and in Florida a decrease in late-season mosquito populations due to drier late summer conditions.

  6. Friendship Dynamics: Modelling Social Relationships through a Fuzzy Agent-Based Simulation

    Directory of Open Access Journals (Sweden)

    Samer Hassan

    2011-01-01

    This study shows how to simulate these friendship dynamics in an agent-based model that applies fuzzy sets theory to implement agent attributes, rules, and social relationships, explaining the process in detail. Although in principle it may be thought that the use of fuzzy sets theory makes agent-based modelling more elaborated, in practice it saves the modeller from taking some arbitrary decisions on how to use crisp values for representing properties that are inherently fuzzy. The consequences of applying fuzzy sets and operations to define a fuzzy friendship relationship are compared with a simpler implementation, with crisp values. By integrating agent computational models and fuzzy set theory, this paper provides useful insights into scholars and practitioners to tackle the uncertainty inherent to social relationships in a systematic way.

  7. Parallel helix bundles and ion channels: molecular modeling via simulated annealing and restrained molecular dynamics.

    OpenAIRE

    Kerr, I. D.; Sankararamakrishnan, R; Smart, O.S.; Sansom, M S

    1994-01-01

    A parallel bundle of transmembrane (TM) alpha-helices surrounding a central pore is present in several classes of ion channel, including the nicotinic acetylcholine receptor (nAChR). We have modeled bundles of hydrophobic and of amphipathic helices using simulated annealing via restrained molecular dynamics. Bundles of Ala20 helices, with N = 4, 5, or 6 helices/bundle were generated. For all three N values the helices formed left-handed coiled coils, with pitches ranging from 160 A (N = 4) to...

  8. Nonlinear dynamics modeling and simulation of two-wheeled self-balancing vehicle

    Directory of Open Access Journals (Sweden)

    Yunping Liu

    2016-11-01

    Full Text Available Two-wheeled self-balancing vehicle system is a kind of naturally unstable underactuated system with high-rank unstable multivariable strongly coupling complicated dynamic nonlinear property. Nonlinear dynamics modeling and simulation, as a basis of two-wheeled self-balancing vehicle dynamics research, has the guiding effect for system design of the project demonstration and design phase. Dynamics model of the two-wheeled self-balancing vehicle is established by importing a TSi ProPac package to the Mathematica software (version 8.0, which analyzes the stability and calculates the Lyapunov exponents of the system. The relationship between external force and stability of the system is analyzed by the phase trajectory. Proportional–integral–derivative control is added to the system in order to improve the stability of the two-wheeled self-balancing vehicle. From the research, Lyapunov exponent can be used to research the stability of hyperchaos system. The stability of the two-wheeled self-balancing vehicle is better by inputting the proportional–integral–derivative control. The Lyapunov exponent and phase trajectory can help us analyze the stability of a system better and lay the foundation for the analysis and control of the two-wheeled self-balancing vehicle system.

  9. High-Performance Modeling of Carbon Dioxide Sequestration by Coupling Reservoir Simulation and Molecular Dynamics

    KAUST Repository

    Bao, Kai

    2015-10-26

    The present work describes a parallel computational framework for carbon dioxide (CO2) sequestration simulation by coupling reservoir simulation and molecular dynamics (MD) on massively parallel high-performance-computing (HPC) systems. In this framework, a parallel reservoir simulator, reservoir-simulation toolbox (RST), solves the flow and transport equations that describe the subsurface flow behavior, whereas the MD simulations are performed to provide the required physical parameters. Technologies from several different fields are used to make this novel coupled system work efficiently. One of the major applications of the framework is the modeling of large-scale CO2 sequestration for long-term storage in subsurface geological formations, such as depleted oil and gas reservoirs and deep saline aquifers, which has been proposed as one of the few attractive and practical solutions to reduce CO2 emissions and address the global-warming threat. Fine grids and accurate prediction of the properties of fluid mixtures under geological conditions are essential for accurate simulations. In this work, CO2 sequestration is presented as a first example for coupling reservoir simulation and MD, although the framework can be extended naturally to the full multiphase multicomponent compositional flow simulation to handle more complicated physical processes in the future. Accuracy and scalability analysis are performed on an IBM BlueGene/P and on an IBM BlueGene/Q, the latest IBM supercomputer. Results show good accuracy of our MD simulations compared with published data, and good scalability is observed with the massively parallel HPC systems. The performance and capacity of the proposed framework are well-demonstrated with several experiments with hundreds of millions to one billion cells. To the best of our knowledge, the present work represents the first attempt to couple reservoir simulation and molecular simulation for large-scale modeling. Because of the complexity of

  10. Modeling and numerical simulation of static and dynamic behavior of multilayered plates with interface effects

    Directory of Open Access Journals (Sweden)

    Zaki Smail

    2014-04-01

    Full Text Available In Multilayered structures the interface effects have a wide range of applications in aerospace, automotive and especially in civil engineering. The design and construction of these structures and the account for interface effects require special expertise in modeling, simulation and implementation. Many studies in this case were conducted to address these issues. The objective of this work is the modeling and numerical simulation of static and dynamic behaviors of beams and plates multilayered structures with different types of interfaces. The focus was on the prediction of the behavior of stresses; shears and displacements depending on thickness. The interface can be elastic or viscoelastic of small or large thickness. The state space method has been developed for this purpose. Various types of rolled arbitrary number of isotropic or anisotropic layers structures were considered. The three-dimensional behavior is obtained for different types of static and dynamic loading. The results were compared with those based on the model of Stroh and on the various existing theories of beams and plates. The methodological approach, developed here, will be applied to thick structures, functionally graded, bimorph or multilayer structures and possibly piezoelectric or viscoelastic layered structures with interface effect

  11. Supporting interpretation of dynamic simulation. Application to chemical kinetic models; Aides a l`interpretation de simulations dynamiques. Application aux modeles de cinetique chimique

    Energy Technology Data Exchange (ETDEWEB)

    Braunschweig, B.

    1998-04-22

    Numerous scientific and technical domains make constant use of dynamical simulations. Such simulators are put in the hands of a growing number of users. This phenomenon is due both to the extraordinary increase in computing performance, and to better graphical user interfaces which make simulation models easy to operate. But simulators are still computer programs which produce series of numbers from other series of numbers, even if they are displayed graphically. This thesis presents new interaction paradigms between a dynamical simulator and its user. The simulator produces a self-made interpretation of its results, thanks to a dedicated representation of its domain with objects. It shows dominant cyclic mechanisms identified by their instantaneous loop gain estimates, it uses a notion of episodes for splitting the simulation into homogeneous time intervals, and completes this by animations which rely on the graphical structure of the system. These new approaches are demonstrated with examples from chemical kinetics, because of the energic and exemplary characteristics of the encountered behaviors. They are implemented in the Spike software, Software Platform for Interactive Chemical Kinetics Experiments. Similar concepts are also shown in two other domains: interpretation of seismic wave propagation, and simulation of large projects. (author) 95 refs.

  12. On interfacial properties of tetrahydrofuran: Atomistic and coarse-grained models from molecular dynamics simulation

    Science.gov (United States)

    Garrido, J. M.; Algaba, J.; Míguez, J. M.; Mendiboure, B.; Moreno-Ventas Bravo, A. I.; Piñeiro, M. M.; Blas, F. J.

    2016-04-01

    We have determined the interfacial properties of tetrahydrofuran (THF) from direct simulation of the vapor-liquid interface. The molecules are modeled using six different molecular models, three of them based on the united-atom approach and the other three based on a coarse-grained (CG) approach. In the first case, THF is modeled using the transferable parameters potential functions approach proposed by Chandrasekhar and Jorgensen [J. Chem. Phys. 77, 5073 (1982)] and a new parametrization of the TraPPE force fields for cyclic alkanes and ethers [S. J. Keasler et al., J. Phys. Chem. B 115, 11234 (2012)]. In both cases, dispersive and coulombic intermolecular interactions are explicitly taken into account. In the second case, THF is modeled as a single sphere, a diatomic molecule, and a ring formed from three Mie monomers according to the SAFT-γ Mie top-down approach [V. Papaioannou et al., J. Chem. Phys. 140, 054107 (2014)]. Simulations were performed in the molecular dynamics canonical ensemble and the vapor-liquid surface tension is evaluated from the normal and tangential components of the pressure tensor along the simulation box. In addition to the surface tension, we have also obtained density profiles, coexistence densities, critical temperature, density, and pressure, and interfacial thickness as functions of temperature, paying special attention to the comparison between the estimations obtained from different models and literature experimental data. The simulation results obtained from the three CG models as described by the SAFT-γ Mie approach are able to predict accurately the vapor-liquid phase envelope of THF, in excellent agreement with estimations obtained from TraPPE model and experimental data in the whole range of coexistence. However, Chandrasekhar and Jorgensen model presents significant deviations from experimental results. We also compare the predictions for surface tension as obtained from simulation results for all the models with

  13. Dynamic modeling and simulation test of a 60 kW PEMFC generation system

    Institute of Scientific and Technical Information of China (English)

    Ying-ying ZHANG; Ji-chang SUN; Ying ZHANG; Xi LI; Guang-yi CAO

    2011-01-01

    In this paper, a 60 kW proton exchange membrane fuel cell (PEMFC) generation system is modeled in order to design the system parameters and investigate the static and dynamic characteristics for control purposes. To achieve an overall system model, the system is divided into five modules: the PEMFC stack (anode and cathode flows, membrane hydration, and stack voltage and power), cathode air supply (air compressor, supply manifold, cooler, and humidifier), anode fuel supply (hydrogen valve and humidifier), cathode exhaust exit (exit manifold and water return), and power conditioning (DC/DC and DC/AC) modules. Using a combination of empirical and physical modeling techniques, the model is developed to set the operation conditions of current, temperature, and cathode and anode gas flows and pressures, which have major impacts on system performance.The current model is based on a 60 kW PEMFC power plant designed for residential applications and takes account of the electrochemical and thermal aspects of chemical reactions within the stack as well as flows of reactants across the system. The simulation tests show that the system model can represent the static and dynamic characteristics of a 60 kW PEMFC generation system, which is mathematically simple for system parameters and control designs.

  14. Dynamics Analysis and Simulation of a Modified HIV Infection Model with a Saturated Infection Rate

    Directory of Open Access Journals (Sweden)

    Qilin Sun

    2014-01-01

    Full Text Available This paper studies a modified human immunodeficiency virus (HIV infection differential equation model with a saturated infection rate. It is proved that if the basic virus reproductive number R0 of the model is less than one, then the infection-free equilibrium point of the model is globally asymptotically stable; if R0 of the model is more than one, then the endemic infection equilibrium point of the model is globally asymptotically stable. Based on the clinical data from HIV drug resistance database of Stanford University, using the proposed model simulates the dynamics of the two groups of patients’ anti-HIV infection treatment. The numerical simulation results are in agreement with the evolutions of the patients’ HIV RNA levels. It can be assumed that if an HIV infected individual’s basic virus reproductive number R0<1 then this person will recover automatically; if an antiretroviral therapy makes an HIV infected individual’s R0<1, this person will be cured eventually; if an antiretroviral therapy fails to suppress an HIV infected individual’s HIV RNA load to be of unpredictable level, the time that the patient’s HIV RNA level has achieved the minimum value may be the starting time that drug resistance has appeared.

  15. A dynamic wall model for Large-Eddy simulations of wind turbine dedicated airfoils

    Science.gov (United States)

    J, Calafell; O, Lehmkuhl; A, Carmona; D, Pérez-Segarra C.; A, Oliva

    2014-06-01

    This work aims at modelling the flow behavior past a wind turbine dedicated airfoil at high Reynolds number and large angle of attack (AoA). The DU-93-W-210 airfoil has been selected. To do this, Large Eddy Simulations (LES) have been performed. Momentum equations have been solved with a parallel unstructured symmetry preserving formulation while the wall-adapting local-eddy viscosity model within a variational multi-scale framework (VMS- WALE) is used as the subgrid-scales model. Since LES calculations are still very expensive at high Reynolds Number, specially at the near-wall region, a dynamic wall model has been implemented in order to overcome this limitation. The model has been validated with a very unresolved Channel Flow case at Reτ = 2000. Afterwards, the model is also tested with the Ahmed Car case, that from the flow physics point of view is more similar to an stalled airfoil than the Channel Flow is, including flow features as boundary layer detachment and recirculations. This case has been selected because experimental results of mean velocity profiles are available. Finally, a flow around a DU-93-W-210 airfoil is computed at Re = 3 x 106 and with an AoA of 15°. Numerical results are presented in comparison with Direct Numerical Simulation (DNS) or experimental data for all cases.

  16. Investigation of different modeling approaches for computational fluid dynamics simulation of high-pressure rocket combustors

    Science.gov (United States)

    Ivancic, B.; Riedmann, H.; Frey, M.; Knab, O.; Karl, S.; Hannemann, K.

    2016-07-01

    The paper summarizes technical results and first highlights of the cooperation between DLR and Airbus Defence and Space (DS) within the work package "CFD Modeling of Combustion Chamber Processes" conducted in the frame of the Propulsion 2020 Project. Within the addressed work package, DLR Göttingen and Airbus DS Ottobrunn have identified several test cases where adequate test data are available and which can be used for proper validation of the computational fluid dynamics (CFD) tools. In this paper, the first test case, the Penn State chamber (RCM1), is discussed. Presenting the simulation results from three different tools, it is shown that the test case can be computed properly with steady-state Reynolds-averaged Navier-Stokes (RANS) approaches. The achieved simulation results reproduce the measured wall heat flux as an important validation parameter very well but also reveal some inconsistencies in the test data which are addressed in this paper.

  17. Dynamic approximate entropy electroanatomic maps detect rotors in a simulated atrial fibrillation model.

    Science.gov (United States)

    Ugarte, Juan P; Orozco-Duque, Andrés; Tobón, Catalina; Kremen, Vaclav; Novak, Daniel; Saiz, Javier; Oesterlein, Tobias; Schmitt, Clauss; Luik, Armin; Bustamante, John

    2014-01-01

    There is evidence that rotors could be drivers that maintain atrial fibrillation. Complex fractionated atrial electrograms have been located in rotor tip areas. However, the concept of electrogram fractionation, defined using time intervals, is still controversial as a tool for locating target sites for ablation. We hypothesize that the fractionation phenomenon is better described using non-linear dynamic measures, such as approximate entropy, and that this tool could be used for locating the rotor tip. The aim of this work has been to determine the relationship between approximate entropy and fractionated electrograms, and to develop a new tool for rotor mapping based on fractionation levels. Two episodes of chronic atrial fibrillation were simulated in a 3D human atrial model, in which rotors were observed. Dynamic approximate entropy maps were calculated using unipolar electrogram signals generated over the whole surface of the 3D atrial model. In addition, we optimized the approximate entropy calculation using two real multi-center databases of fractionated electrogram signals, labeled in 4 levels of fractionation. We found that the values of approximate entropy and the levels of fractionation are positively correlated. This allows the dynamic approximate entropy maps to localize the tips from stable and meandering rotors. Furthermore, we assessed the optimized approximate entropy using bipolar electrograms generated over a vicinity enclosing a rotor, achieving rotor detection. Our results suggest that high approximate entropy values are able to detect a high level of fractionation and to locate rotor tips in simulated atrial fibrillation episodes. We suggest that dynamic approximate entropy maps could become a tool for atrial fibrillation rotor mapping.

  18. Modeling the Dynamics of Interacting Galaxy Pairs - Testing Identikit Using GADGET SPH Simulations

    Science.gov (United States)

    Mortazavi, S. Alireza; Lotz, Jennifer; Barnes, Joshua E.

    2015-01-01

    We develop and test an automated technique to model the dynamics of interacting galaxy pairs. We use Identikit (Barnes & Hibbard 2009; Barnes 2011) as a tool for modeling and matching the morphology and kinematics of the interacting pairs of similar-size galaxies. In order to reduce the effect of subjective human interference, we automate the selection of phase-space regions used to match simulations to data, and we explore how selection of these regions affects the random uncertainties of parameters in the best-fit model. In this work, we used an independent set of GADGET SPH simulations as input data, so we determined the systematic bias in the measured encounter parameters based on the known initial conditions of these simulations. We tested both cold gas and young stellar components in the GADGET simulations to explore the effect of choosing HI vs. Hα as the line of sight velocity tracer. We found that we can group the results into tests with good, fair, and poor convergence based on the distribution of parameters of models close enough to the best-fit model. For tests with good and fair convergence, we ruled out large fractions of parameter space and recovered merger stage, eccentricity, viewing angle, and pericentric distance within 2σ of the correct value. All of tests on gaseous component of prograde systems had either good or fair convergence. Retrograde systems and most of tests on young stars had poor convergence and may require constraints from regions other than the tidal tails. In this work we also present WIYN SparsePak IFU data for a few interacting galaxies, and we show the result of applying our method on this data set.

  19. Dynamic Modelling of Aquifer Level Using Space-Time Kriging and Sequential Gaussian Simulation

    Science.gov (United States)

    Varouchakis, Emmanouil A.; Hristopulos, Dionisis T.

    2016-04-01

    Geostatistical models are widely used in water resources management projects to represent and predict the spatial variability of aquifer levels. In addition, they can be applied as surrogate to numerical hydrological models if the hydrogeological data needed to calibrate the latter are not available. For space-time data, spatiotemporal geostatistical approaches can model the aquifer level variability by incorporating complex space-time correlations. A major advantage of such models is that they can improve the reliability of predictions compared to purely spatial or temporal models in areas with limited spatial and temporal data availability. The identification and incorporation of a spatiotemporal trend model can further increase the accuracy of groundwater level predictions. Our goal is to derive a geostatistical model of dynamic aquifer level changes in a sparsely gauged basin on the island of Crete (Greece). The available data consist of bi-annual (dry and wet hydrological period) groundwater level measurements at 11 monitoring locations for the time period 1981 to 2010. We identify a spatiotemporal trend function that follows the overall drop of the aquifer level over the study period. The correlation of the residuals is modeled using a non-separable space-time variogram function based on the Spartan covariance family. The space-time Residual Kriging (STRK) method is then applied to combine the estimated trend and the residuals into dynamic predictions of groundwater level. Sequential Gaussian Simulation is also employed to determine the uncertainty of the spatiotemporal model (trend and covariance) parameters. This stochastic modelling approach produces multiple realizations, ranks the prediction results on the basis of specified criteria, and captures the range of the uncertainty. The model projections recommend that in 2032 a part of the basin will be under serious threat as the aquifer level will approximate the sea level boundary.

  20. Improved Regional Climate Model Simulation of Precipitation by a Dynamical Coupling to a Hydrology Model

    DEFF Research Database (Denmark)

    Larsen, Morten Andreas Dahl; Drews, Martin; Hesselbjerg Christensen, Jens;

    The complexity of precipitation processes makes it difficult for climate models to reliably simulate precipitation, particularly at sub-grid scales, where the important processes are associated with detailed land-atmosphere feedbacks like the vertical circulations driven by latent heat that affec...... including a detailed 3D redistribution of sub- and land surface water have a significant potential for improving climate projections even diminishing the need for bias correction in climate-hydrology studies.......The complexity of precipitation processes makes it difficult for climate models to reliably simulate precipitation, particularly at sub-grid scales, where the important processes are associated with detailed land-atmosphere feedbacks like the vertical circulations driven by latent heat that affect......- and river flow as well as land surface-atmosphere fluxes of water (evapotranspiration) and energy - significantly reduces precipitation bias compared to the regional climate model alone. For a six year simulation period (2004 – 2010) covering a 2500 km2 catchment substantial improvements in the reproduction...

  1. Prediction of the Human EP1 Receptor Binding Site by Homology Modeling and Molecular Dynamics Simulation.

    Science.gov (United States)

    Zare, Behnoush; Madadkar-Sobhani, Armin; Dastmalchi, Siavoush; Mahmoudian, Masoud

    2011-01-01

    The prostanoid receptor EP1 is a G-protein-coupled receptor (GPCR) known to be involved in a variety of pathological disorders such as pain, fever and inflammation. These receptors are important drug targets, but design of subtype specific agonists and antagonists has been partially hampered by the absence of three-dimensional structures for these receptors. To understand the molecular interactions of the PGE2, an endogen ligand, with the EP1 receptor, a homology model of the human EP1 receptor (hEP1R) with all connecting loops was constructed from the 2.6 Å resolution crystal structure (PDB code: 1L9H) of bovine rhodopsin. The initial model generated by MODELLER was subjected to molecular dynamics simulation to assess quality of the model. Also, a step by step ligand-supported model refinement was performed, including initial docking of PGE2 and iloprost in the putative binding site, followed by several rounds of energy minimizations and molecular dynamics simulations. Docking studies were performed for PGE2 and some other related compounds in the active site of the final hEP1 receptor model. The docking enabled us to identify key molecular interactions supported by the mutagenesis data. Also, the correlation of r(2)=0.81 was observed between the Ki values and the docking scores of 15 prostanoid compounds. The results obtained in this study may provide new insights toward understanding the active site conformation of the hEP1 receptor and can be used for the structure-based design of novel specific ligands.

  2. A generic system dynamics model for simulating and evaluating the hydrological performance of reconstructed watersheds

    Directory of Open Access Journals (Sweden)

    N. Keshta

    2008-06-01

    Full Text Available The mining of oil sands in northern Alberta, Canada, involves the stripping and salvage of surface soil layers to gain access to the oil mines. The oil sands industry has committed to reconstructing these disturbed watersheds to replicate the performance of the natural soil horizons and to reproduce the various functions of natural watersheds. The selection of the texture and thickness of the reconstructed soil cover layers is based primarily on the concept that all covers must have sufficient moisture for vegetation over the growing season. Assessment of the hydrological performance of the reconstructed soil covers is crucial to select the best cover alternative. A generic system dynamics watershed (GSDW model is developed, based on the existing site-specific SDW model, and applied to five reconstructed watersheds located in the Athabasca mining basin, Alberta, Canada; and one natural watershed (boreal forest located in Saskatchewan, Canada; to simulate the various hydrological processes; in particular, soil moisture patterns and actual evapotranspiration, in reconstructed and natural watersheds. The model is capable of capturing the dynamics of the water balance components in both reconstructed and natural watersheds. The developed GSDW model provides a vital tool, which enables the investigation of the utility of different soil cover alternative designs and evaluation of their performance. Moreover, the model can be used to conduct short- and long- term predictions under different climate scenarios.

  3. Detailed dynamic solid oxide fuel cell modeling for electrochemical impedance spectra simulation

    Energy Technology Data Exchange (ETDEWEB)

    Hofmann, Ph. [Laboratory of Steam Boilers and Thermal Plants, School of Mechanical Engineering, Thermal Engineering Section, National Technical University of Athens, Heroon Polytechniou 9, 15780 Athens (Greece); Panopoulos, K.D. [Institute for Solid Fuels Technology and Applications, Centre for Research and Technology Hellas, 4th km. Ptolemais-Mpodosakeio Hospital, Region of Kouri, P.O. Box 95, GR 502, 50200 Ptolemais (Greece)

    2010-08-15

    This paper presents a detailed flexible mathematical model for planar solid oxide fuel cells (SOFCs), which allows the simulation of steady-state performance characteristics, i.e. voltage-current density (V-j) curves, and dynamic operation behavior, with a special capability of simulating electrochemical impedance spectroscopy (EIS). The model is based on physico-chemical governing equations coupled with a detailed multi-component gas diffusion mechanism (Dusty-Gas Model (DGM)) and a multi-step heterogeneous reaction mechanism implicitly accounting for the water-gas-shift (WGS), methane reforming and Boudouard reactions. Spatial discretization can be applied for 1D (button-cell approximation) up to quasi-3D (full size anode supported cell in cross-flow configuration) geometries and is resolved with the finite difference method (FDM). The model is built and implemented on the commercially available modeling and simulations platform gPROMS trademark. Different fuels based on hydrogen, methane and syngas with inert diluents are run. The model is applied to demonstrate a detailed analysis of the SOFC inherent losses and their attribution to the EIS. This is achieved by means of a step-by-step analysis of the involved transient processes such as gas conversion in the main gas chambers/channels, gas diffusion through the porous electrodes together with the heterogeneous reactions on the nickel catalyst, and the double-layer current within the electrochemical reaction zone. The model is an important tool for analyzing SOFC performance fundamentals as well as for design and optimization of materials' and operational parameters. (author)

  4. Simulation of an SEIR infectious disease model on the dynamic contact network of conference attendees

    Directory of Open Access Journals (Sweden)

    Régis Corinne

    2011-07-01

    Full Text Available Abstract Background The spread of infectious diseases crucially depends on the pattern of contacts between individuals. Knowledge of these patterns is thus essential to inform models and computational efforts. However, there are few empirical studies available that provide estimates of the number and duration of contacts between social groups. Moreover, their space and time resolutions are limited, so that data are not explicit at the person-to-person level, and the dynamic nature of the contacts is disregarded. In this study, we aimed to assess the role of data-driven dynamic contact patterns between individuals, and in particular of their temporal aspects, in shaping the spread of a simulated epidemic in the population. Methods We considered high-resolution data about face-to-face interactions between the attendees at a conference, obtained from the deployment of an infrastructure based on radiofrequency identification (RFID devices that assessed mutual face-to-face proximity. The spread of epidemics along these interactions was simulated using an SEIR (Susceptible, Exposed, Infectious, Recovered model, using both the dynamic network of contacts defined by the collected data, and two aggregated versions of such networks, to assess the role of the data temporal aspects. Results We show that, on the timescales considered, an aggregated network taking into account the daily duration of contacts is a good approximation to the full resolution network, whereas a homogeneous representation that retains only the topology of the contact network fails to reproduce the size of the epidemic. Conclusions These results have important implications for understanding the level of detail needed to correctly inform computational models for the study and management of real epidemics. Please see related article BMC Medicine, 2011, 9:88

  5. A parameters optimization method for planar joint clearance model and its application for dynamics simulation of reciprocating compressor

    Science.gov (United States)

    Hai-yang, Zhao; Min-qiang, Xu; Jin-dong, Wang; Yong-bo, Li

    2015-05-01

    In order to improve the accuracy of dynamics response simulation for mechanism with joint clearance, a parameter optimization method for planar joint clearance contact force model was presented in this paper, and the optimized parameters were applied to the dynamics response simulation for mechanism with oversized joint clearance fault. By studying the effect of increased clearance on the parameters of joint clearance contact force model, the relation of model parameters between different clearances was concluded. Then the dynamic equation of a two-stage reciprocating compressor with four joint clearances was developed using Lagrange method, and a multi-body dynamic model built in ADAMS software was used to solve this equation. To obtain a simulated dynamic response much closer to that of experimental tests, the parameters of joint clearance model, instead of using the designed values, were optimized by genetic algorithms approach. Finally, the optimized parameters were applied to simulate the dynamics response of model with oversized joint clearance fault according to the concluded parameter relation. The dynamics response of experimental test verified the effectiveness of this application.

  6. Dynamic modelling and simulation of linear Fresnel solar field model based on molten salt heat transfer fluid

    Science.gov (United States)

    Hakkarainen, Elina; Tähtinen, Matti

    2016-05-01

    Demonstrations of direct steam generation (DSG) in linear Fresnel collectors (LFC) have given promising results related to higher steam parameters compared to the current state-of-the-art parabolic trough collector (PTC) technology using oil as heat transfer fluid (HTF). However, DSG technology lacks feasible solution for long-term thermal energy storage (TES) system. This option is important for CSP technology in order to offer dispatchable power. Recently, molten salts have been proposed to be used as HTF and directly as storage medium in both line-focusing solar fields, offering storage capacity of several hours. This direct molten salt (DMS) storage concept has already gained operational experience in solar tower power plant, and it is under demonstration phase both in the case of LFC and PTC systems. Dynamic simulation programs offer a valuable effort for design and optimization of solar power plants. In this work, APROS dynamic simulation program is used to model a DMS linear Fresnel solar field with two-tank TES system, and example simulation results are presented in order to verify the functionality of the model and capability of APROS for CSP modelling and simulation.

  7. Dynamic probabilistic simulation of dairy herd management practices 1. Model description and outcome of different seasonal calving patterns.

    NARCIS (Netherlands)

    Jalvingh, A.W.; Arendonk, van J.A.M.; Dijkhuizen, A.A.

    1993-01-01

    A dynamic probabilistic model has been designed to determine the technical and economic consequences of various biological variables and management strategies concerning reproduction, replacement and calving patterns in dairy herds. The Markov chain approach is used to simulate herd dynamics. Herds

  8. Dynamic modeling and simulation of air-breathing proton exchange membrane fuel cell

    Energy Technology Data Exchange (ETDEWEB)

    Yalcinoz, T. [Department of Electrical and Computer Engineering, University of South Alabama, Mobile, AL 36688 (United States); Nigde University, Department of Electrical and Electronic Engineering, Nigde 51245 (Turkey); Alam, M.S. [Department of Electrical and Computer Engineering, University of South Alabama, Mobile, AL 36688 (United States)

    2008-07-15

    Small fuel cells have shown excellent potential as alternative energy sources for portable applications. One of the most promising fuel cell technologies for portable applications is air-breathing fuel cells. In this paper, a dynamic model of an air-breathing PEM fuel cell (AB-PEMFC) system is presented. The analytical modeling and simulation of the air-breathing PEM fuel cell system are verified using Matlab, Simulink and SimPowerSystems Blockset. To show the effectiveness of the proposed AB-PEMFC model, two case studies are carried out using the Matlab software package. In the first case study, the dynamic behavior of the proposed AB-PEMFC system is compared with that of a planar air-breathing PEM fuel cell model. In the second case study, the validation of the air-breathing PEM fuel cell-based power source is carried out for the portable application. Test results show that the proposed AB-PEMFC system can be considered as a viable alternative energy sources for portable applications. (author)

  9. Computational Fluid Dynamics Modeling of a wood-burning stove-heated sauna using NIST's Fire Dynamics Simulator

    CERN Document Server

    Macqueron, Corentin

    2014-01-01

    The traditional sauna is studied from a thermal and fluid dynamics standpoint using the NIST's Fire Dynamics Simulator (FDS) software. Calculations are performed in order to determine temperature and velocity fields, heat flux, soot and steam cloud transport, etc. Results are discussed in order to assess the reliability of this new kind of utilization of the FDS fire safety engineering software.

  10. Molecular dynamics of polarizable point dipole models for molten NaI. Comparison with first principles simulations

    Directory of Open Access Journals (Sweden)

    Trullàs J.

    2011-05-01

    Full Text Available Molecular dynamics simulations of molten NaI at 995 K have been carried out using polarizable ion models based on rigid ion pair potentials to which the anion induced dipole polarization is added. The polarization is added in such a way that point dipoles are induced on the anions by both local electric field and deformation short-range damping interactions that oppose the electrically induced dipole moments. The structure and self-diffusion results are compared with those obtained by Galamba and Costa Cabral using first principles Hellmann-Feynman molecular dynamics simulations and using classical molecular dynamics of a shell model which allows only the iodide polarization

  11. HIGH-FIDELITY SIMULATION-DRIVEN MODEL DEVELOPMENT FOR COARSE-GRAINED COMPUTATIONAL FLUID DYNAMICS

    Energy Technology Data Exchange (ETDEWEB)

    Hanna, Botros N.; Dinh, Nam T.; Bolotnov, Igor A.

    2016-06-01

    Nuclear reactor safety analysis requires identifying various credible accident scenarios and determining their consequences. For a full-scale nuclear power plant system behavior, it is impossible to obtain sufficient experimental data for a broad range of risk-significant accident scenarios. In single-phase flow convective problems, Direct Numerical Simulation (DNS) and Large Eddy Simulation (LES) can provide us with high fidelity results when physical data are unavailable. However, these methods are computationally expensive and cannot be afforded for simulation of long transient scenarios in nuclear accidents despite extraordinary advances in high performance scientific computing over the past decades. The major issue is the inability to make the transient computation parallel, thus making number of time steps required in high-fidelity methods unaffordable for long transients. In this work, we propose to apply a high fidelity simulation-driven approach to model sub-grid scale (SGS) effect in Coarse Grained Computational Fluid Dynamics CG-CFD. This approach aims to develop a statistical surrogate model instead of the deterministic SGS model. We chose to start with a turbulent natural convection case with volumetric heating in a horizontal fluid layer with a rigid, insulated lower boundary and isothermal (cold) upper boundary. This scenario of unstable stratification is relevant to turbulent natural convection in a molten corium pool during a severe nuclear reactor accident, as well as in containment mixing and passive cooling. The presented approach demonstrates how to create a correction for the CG-CFD solution by modifying the energy balance equation. A global correction for the temperature equation proves to achieve a significant improvement to the prediction of steady state temperature distribution through the fluid layer.

  12. Flight dynamics simulation modeling and control of a large flexible tiltrotor aircraft

    Science.gov (United States)

    Juhasz, Ondrej

    A high order rotorcraft mathematical model is developed and validated against the XV-15 and a Large Civil Tiltrotor (LCTR) concept. The mathematical model is generic and allows for any rotorcraft configuration, from single main rotor helicopters to coaxial and tiltrotor aircraft. Rigid-body and inflow states, as well as flexible wing and blade states are used in the analysis. The separate modeling of each rotorcraft component allows for structural flexibility to be included, which is important when modeling large aircraft where structural modes affect the flight dynamics frequency ranges of interest, generally 1 to 20 rad/sec. Details of the formulation of the mathematical model are given, including derivations of structural, aerodynamic, and inertial loads. The linking of the components of the aircraft is developed using an approach similar to multibody analyses by exploiting a tree topology, but without equations of constraints. Assessments of the effects of wing flexibility are given. Flexibility effects are evaluated by looking at the nature of the couplings between rigid-body modes and wing structural modes and vice versa. The effects of various different forms of structural feedback on aircraft dynamics are analyzed. A proportional-integral feedback on the structural acceleration is deemed to be most effective at both improving the damping and reducing the overall excitation of a structural mode. A model following control architecture is then implemented on full order flexible LCTR models. For this aircraft, the four lowest frequency structural modes are below 20 rad/sec, and are thus needed for control law development and analysis. The impact of structural feedback on both Attitude-Command, Attitude-Hold (ACAH) and Translational Rate Command (TRC) response types are investigated. A rigid aircraft model has optimistic performance characteristics, and a control system designed for a rigid aircraft could potentially destabilize a flexible one. The various

  13. Dynamic non-equilibrium wall-modeling for large eddy simulation at high Reynolds numbers

    Science.gov (United States)

    Kawai, Soshi; Larsson, Johan

    2013-01-01

    A dynamic non-equilibrium wall-model for large-eddy simulation at arbitrarily high Reynolds numbers is proposed and validated on equilibrium boundary layers and a non-equilibrium shock/boundary-layer interaction problem. The proposed method builds on the prior non-equilibrium wall-models of Balaras et al. [AIAA J. 34, 1111-1119 (1996)], 10.2514/3.13200 and Wang and Moin [Phys. Fluids 14, 2043-2051 (2002)], 10.1063/1.1476668: the failure of these wall-models to accurately predict the skin friction in equilibrium boundary layers is shown and analyzed, and an improved wall-model that solves this issue is proposed. The improvement stems directly from reasoning about how the turbulence length scale changes with wall distance in the inertial sublayer, the grid resolution, and the resolution-characteristics of numerical methods. The proposed model yields accurate resolved turbulence, both in terms of structure and statistics for both the equilibrium and non-equilibrium flows without the use of ad hoc corrections. Crucially, the model accurately predicts the skin friction, something that existing non-equilibrium wall-models fail to do robustly.

  14. Finite strain formulation of viscoelastic damage model for simulation of fabric reinforced polymers under dynamic loading

    Directory of Open Access Journals (Sweden)

    Treutenaere S.

    2015-01-01

    Full Text Available The use of fabric reinforced polymers in the automotive industry is growing significantly. The high specific stiffness and strength, the ease of shaping as well as the great impact performance of these materials widely encourage their diffusion. The present model increases the predictability of explicit finite element analysis and push the boundaries of the ongoing phenomenological model. Carbon fibre composites made up various preforms were tested by applying different mechanical load up to dynamic loading. This experimental campaign highlighted the physical mechanisms affecting the initial mechanical properties, namely intra- and interlaminar matrix damage, viscoelasticty and fibre failure. The intralaminar behaviour model is based on the explicit formulation of the matrix damage model developed by the ONERA as the given damage formulation correlates with the experimental observation. Coupling with a Maxwell-Wiechert model, the viscoelasticity is included without losing the direct explicit formulation. Additionally, the model is formulated under a total Lagrangian scheme in order to maintain consistency for finite strain. Thus, the material frame-indifference as well as anisotropy are ensured. This allows reorientation of fibres to be taken into account particularly for in-plane shear loading. Moreover, fall within the framework of the total Lagrangian scheme greatly makes the parameter identification easier, as based on the initial configuration. This intralaminar model thus relies upon a physical description of the behaviour of fabric composites and the numerical simulations show a good correlation with the experimental results.

  15. Dynamic Modeling and Simulation of a Thermoelectric-Solar Hybrid Energy System Using an Inverse Dynamic Analysis Input Shaper

    Directory of Open Access Journals (Sweden)

    A. M. Yusop

    2014-01-01

    Full Text Available This study presents the behavioral model of thermal temperature and power generation of a thermoelectric-solar hybrid energy system exposed to dynamic transient sources. In the development of thermoelectric-solar hybrid energy system, studies have focused on the regulation of both systems separately. In practice, a separate control system affects hardware pricing. In this study, an inverse dynamic analysis shaping technique based on exponential function is applied to a solar array (SA to stabilize output voltage before this technique is combined with a thermoelectric module (TEM. This method can be used to estimate the maximum power point of the hybrid system by initially shaping the input voltage of SA. The behavior of the overall system can be estimated by controlling the behavior of SA, such that SA can follow the output voltage of TEM as the time constant of TEM is greater than that of SA. Moreover, by employing a continuous and differentiable function, the acquired output behavior of the hybrid system can be attained. Data showing the model is obtained from current experiments with predicted values of temperature, internal resistance, and current attributes of TEM. The simulation results show that the proposed input shaper can be used to trigger the output voltage of SA to follow the TEM behavior under transient conditions.

  16. Scenario Based Municipal Wastewater Estimation: Development and Application of a Dynamic Simulation Model

    Directory of Open Access Journals (Sweden)

    Yong Zhang

    2016-01-01

    Full Text Available This paper develops causal loop diagrams and a system dynamics model for estimation of wastewater quantity changes as a function of future socioeconomic development and the municipal water environment of the city under the influence of several key factors. Using Wuhan (a city with population more than 10 million in China as a case study, the variability of Wuhan’s wastewater quantity and water environment is modeled under different development patterns by year 2030. Nine future scenarios are designed by assigning different values to those key factors, including GDP growth rate, water consumption of annual ten thousand GDP, and wastewater treatment fee. The results show that (1 GDP growth leads to an increase in municipal wastewater quantity, but an increase in wastewater treatment fee can be in favor of reducing urban water pollution, and (2 the impact of per ten thousand yuan GDP water consumption on the amount of municipal wastewater is larger in the near future, while the impact of GDP growth rate is much larger in the long term. The dynamic model has proven to be reliable for simulating the municipal wastewater changes, and it could help decision makers to make the scientific and reasonable decisions.

  17. In silico modelling and molecular dynamics simulation studies of thiazolidine based PTP1B inhibitors.

    Science.gov (United States)

    Mahapatra, Manoj Kumar; Bera, Krishnendu; Singh, Durg Vijay; Kumar, Rajnish; Kumar, Manoj

    2017-04-21

    Protein tyrosine phosphatase 1B (PTP1B) has been identified as a negative regulator of insulin and leptin signalling pathway; hence, it can be considered as a new therapeutic target of intervention for the treatment of type 2 diabetes. Inhibition of this molecular target takes care of both diabetes and obesity, i.e. diabestiy. In order to get more information on identification and optimization of lead, pharmacophore modelling, atom-based 3D QSAR, docking and molecular dynamics studies were carried out on a set of ligands containing thiazolidine scaffold. A six-point pharmacophore model consisting of three hydrogen bond acceptor (A), one negative ionic (N) and two aromatic rings (R) with discrete geometries as pharmacophoric features were developed for a predictive 3D QSAR model. The probable binding conformation of the ligands within the active site was studied through molecular docking. The molecular interactions and the structural features responsible for PTP1B inhibition and selectivity were further supplemented by molecular dynamics simulation study for a time scale of 30 ns. The present investigation has identified some of the indispensible structural features of thiazolidine analogues which can further be explored to optimize PTP1B inhibitors.

  18. Simulation by two calcium store models of myocardial dynamic properties: potentiation, staircase, and biphasic tension development.

    Science.gov (United States)

    Wussling, M; Szymanski, G

    1986-04-01

    Most considerations and models concerning myocardial dynamic properties e.g. potentiation and staircase, are based upon the existence of storage structures in the heart muscle cell. The phenomenon of biphasic tension development (or two-component contraction) in heart muscle preparations of several mammalian species suggests that the sarcoplasmic reticulum is one, but by no means the major, source of activator calcium for the contractile system. The simulation of dynamic properties including biphasic tension development was performed in two steps by a simple "two-Ca store-model" and by an "expanded two-Ca store-model" with following results: Increasing potentiation indicated a decrease in the degree of coupling between the Ca stores. A shift of the interval strength curve to lower intervals as well as a decrease of the steady state contraction height implies a decrease of both, the coupling and the leakage time constant. There was no standard relation between staircase phenomena and structure parameters. Analog displays showed a late (or second) component at prolongated stimulation intervals, in the transient phase after a rest period, in the case of perfectly coupled or uncoupled stores, and at great time constant tau p (which characterizes the calcium pump activity). It is concluded that the late component of biphasic tension development is due to direct activation by the transsarcolemmal Ca flux of the myofilaments, whereas the early component is caused by the release of stored calcium. In the absence of an early component neither potentiation nor marked treppe may be expected.

  19. A restraint molecular dynamics and simulated annealing approach for protein homology modeling utilizing mean angles

    Directory of Open Access Journals (Sweden)

    Maurer Till

    2005-04-01

    Full Text Available Abstract Background We have developed the program PERMOL for semi-automated homology modeling of proteins. It is based on restrained molecular dynamics using a simulated annealing protocol in torsion angle space. As main restraints defining the optimal local geometry of the structure weighted mean dihedral angles and their standard deviations are used which are calculated with an algorithm described earlier by Döker et al. (1999, BBRC, 257, 348–350. The overall long-range contacts are established via a small number of distance restraints between atoms involved in hydrogen bonds and backbone atoms of conserved residues. Employing the restraints generated by PERMOL three-dimensional structures are obtained using standard molecular dynamics programs such as DYANA or CNS. Results To test this modeling approach it has been used for predicting the structure of the histidine-containing phosphocarrier protein HPr from E. coli and the structure of the human peroxisome proliferator activated receptor γ (Ppar γ. The divergence between the modeled HPr and the previously determined X-ray structure was comparable to the divergence between the X-ray structure and the published NMR structure. The modeled structure of Ppar γ was also very close to the previously solved X-ray structure with an RMSD of 0.262 nm for the backbone atoms. Conclusion In summary, we present a new method for homology modeling capable of producing high-quality structure models. An advantage of the method is that it can be used in combination with incomplete NMR data to obtain reasonable structure models in accordance with the experimental data.

  20. Planning for Regional Water Resources in Northwest China Using a Dynamic Simulation Model

    Science.gov (United States)

    Chen, C.; Kalra, A.; Ahmad, S.

    2014-12-01

    Problem of water scarcity is prominent in northwest China due to its typical desert climate. Exceedence of sustainable yield of groundwater resources has resulted in groundwater depletion, which has raised a series of issues such as drying wells, increasing pumping costs and environmental damage. With a rapid agricultural and economic development, population increase has added extra stress on available water resources by increasing municipal, agricultural and industrial demands. This necessitates efficient water resources management strategies with better understanding of the causes of water stress and options for sustainable development of economy and management of environment. This study focuses on simulating the water supply and demand, under the influence of changing climate, for Shanshan County, located in northwest of China. A dynamic simulation model is developed using the modeling tool Stella for monthly water balance for the period ranging from 2000-2030. Different future water demand and supply scenarios are developed to represent: (1) base scenario- with current practices; (2) change of the primary water source; (3) improvement of irrigation efficiency; (4) reduction of irrigation area; and (5) reduction of industrial water demand. The results indicate that besides growing demand, the low water use efficiency and low level of water reuse are the primary concerns for water scarcity. Groundwater recharge and abstraction could be balanced by 2030, by reducing industrial demand by 50% and using high efficiency irrigation for agriculture. The model provided a better understanding of the effect of different policies and can help in identifying water resources management strategies.

  1. Learning probabilistic models of hydrogen bond stability from molecular dynamics simulation trajectories

    KAUST Repository

    Chikalov, Igor

    2011-02-15

    Background: Hydrogen bonds (H-bonds) play a key role in both the formation and stabilization of protein structures. They form and break while a protein deforms, for instance during the transition from a non-functional to a functional state. The intrinsic strength of an individual H-bond has been studied from an energetic viewpoint, but energy alone may not be a very good predictor.Methods: This paper describes inductive learning methods to train protein-independent probabilistic models of H-bond stability from molecular dynamics (MD) simulation trajectories of various proteins. The training data contains 32 input attributes (predictors) that describe an H-bond and its local environment in a conformation c and the output attribute is the probability that the H-bond will be present in an arbitrary conformation of this protein achievable from c within a time duration ?. We model dependence of the output variable on the predictors by a regression tree.Results: Several models are built using 6 MD simulation trajectories containing over 4000 distinct H-bonds (millions of occurrences). Experimental results demonstrate that such models can predict H-bond stability quite well. They perform roughly 20% better than models based on H-bond energy alone. In addition, they can accurately identify a large fraction of the least stable H-bonds in a conformation. In most tests, about 80% of the 10% H-bonds predicted as the least stable are actually among the 10% truly least stable. The important attributes identified during the tree construction are consistent with previous findings.Conclusions: We use inductive learning methods to build protein-independent probabilistic models to study H-bond stability, and demonstrate that the models perform better than H-bond energy alone. 2011 Chikalov et al; licensee BioMed Central Ltd.

  2. NUMERICAL MODELING AND DYNAMIC SIMULATIONS OF NONLINEAR AEROTHERMOELASTIC OF A DOUBLE-WEDGE LIFTING SURFACE

    Directory of Open Access Journals (Sweden)

    ARIF A. EBRAHEEM AL-QASSAR

    2008-12-01

    Full Text Available The design of the re-entry space vehicles and high-speed aircrafts requires special attention to the nonlinear thermoelastic and aerodynamic instabilities of their structural components. The thermal effects are important since temperature environment influences significantly the static and dynamic behaviors of flight structures in supersonic/hypersonic regimes. To contribute to the understanding of dynamic behavior of these “hot” structures, a double-wedge lifting surface with combined freeplay and cubic stiffening structural nonlinearities in both plunging and pitching degrees-of-freedom operating in supersonic/hypersonic flight speed regimes has been analyzed. A third order Piston Theory Aerodynamics is used to evaluate the applied nonlinear unsteady aerodynamic loads. The loss of torsional stiffness that may be incurred by lifting surfaces subjected to axial stresses induced by aerodynamic heating is also considered. The aerodynamic heating effect is estimated based on the adiabatic wall temperature due to high speed airstreams. Modelling issues as well as simulation results have been presented and pertinent conclusions outlined. It is highlighted that a serious loss of torsional stiffness may induce the dynamic instability of the lifting surfaces. The influence of various parameters such as flight condition, thickness ratio, freeplays and pitching stiffness nonlinearity are also discussed.

  3. Two-dimensional simulation and modeling for dynamic sheath expansion during plasma immersion ion implantation

    Energy Technology Data Exchange (ETDEWEB)

    Qin, S.; Zhou, Y.; Chan, C. [Northeastern Univ., Boston, MA (United States)

    1996-12-31

    Plasma immersion ion implantation (PIII) has been utilized as a low cost, low energy doping method for large area targets with applications to semiconductor manufacturing. They include doping, shallow junction formation, hydrogenation for poly-Si thin film transistors, and SIMOX (Separated by IMplant of OXygen) structure formation. The characteristics of the dynamic sheath expansion during PIII process is very important for the optimum PIII configuration design and process control in order to obtain more accurate doping results such as the implant dose and impurity profile. For example, the sheath thickness is critical to chamber design and monoenergetic ion implant for a more accurate control of as-implanted impurity profile of shallow junction and SIMOX structures. A PDP2 simulation code has been used to simulate PIII process which will aid in understanding the physics of PIII processes and obtain the optimum process parameters. This model was verified by comparing with the PDP2 computer simulations and the experimental results of the PIII doping processes.

  4. Molecular dynamics simulations

    OpenAIRE

    Tarmyshov, Konstantin B.

    2007-01-01

    Molecular simulations can provide a detailed picture of a desired chemical, physical, or biological process. It has been developed over last 50 years and is being used now to solve a large variety of problems in many different fields. In particular, quantum calculations are very helpful to study small systems at a high resolution where electronic structure of compounds is accounted for. Molecular dynamics simulations, in turn, are employed to study development of a certain molecular ensemble ...

  5. C++ Toolbox for Object-Oriented Modeling and Dynamic Simulation of Physical Systems

    DEFF Research Database (Denmark)

    Wagner, Falko Jens; Poulsen, Mikael Zebbelin

    1999-01-01

    This paper presents the efforts made in an ongoing project that exploits the advantages of using object-oriented methodologies for describing and simulating dynamical systems. The background for this work is a search for new and better ways to simulate physical systems....

  6. An imaging-based computational model for simulating angiogenesis and tumour oxygenation dynamics

    Science.gov (United States)

    Adhikarla, Vikram; Jeraj, Robert

    2016-05-01

    Tumour growth, angiogenesis and oxygenation vary substantially among tumours and significantly impact their treatment outcome. Imaging provides a unique means of investigating these tumour-specific characteristics. Here we propose a computational model to simulate tumour-specific oxygenation changes based on the molecular imaging data. Tumour oxygenation in the model is reflected by the perfused vessel density. Tumour growth depends on its doubling time (T d) and the imaged proliferation. Perfused vessel density recruitment rate depends on the perfused vessel density around the tumour (sMVDtissue) and the maximum VEGF concentration for complete vessel dysfunctionality (VEGFmax). The model parameters were benchmarked to reproduce the dynamics of tumour oxygenation over its entire lifecycle, which is the most challenging test. Tumour oxygenation dynamics were quantified using the peak pO2 (pO2peak) and the time to peak pO2 (t peak). Sensitivity of tumour oxygenation to model parameters was assessed by changing each parameter by 20%. t peak was found to be more sensitive to tumour cell line related doubling time (~30%) as compared to tissue vasculature density (~10%). On the other hand, pO2peak was found to be similarly influenced by the above tumour- and vasculature-associated parameters (~30-40%). Interestingly, both pO2peak and t peak were only marginally affected by VEGFmax (~5%). The development of a poorly oxygenated (hypoxic) core with tumour growth increased VEGF accumulation, thus disrupting the vessel perfusion as well as further increasing hypoxia with time. The model with its benchmarked parameters, is applied to hypoxia imaging data obtained using a [64Cu]Cu-ATSM PET scan of a mouse tumour and the temporal development of the vasculature and hypoxia maps are shown. The work underscores the importance of using tumour-specific input for analysing tumour evolution. An extended model incorporating therapeutic effects can serve as a powerful tool for analysing

  7. Implications of carbon saturation model structure for simulated nitrogen mineralization dynamics

    Directory of Open Access Journals (Sweden)

    C. M. White

    2014-06-01

    Full Text Available Carbon (C saturation theory suggests that soils have a~limited capacity to stabilize organic C and that this capacity may be regulated by intrinsic soil properties such as clay content and mineralogy. While C saturation theory has advanced our ability to predict soil C stabilization, we only have a weak understanding of how C saturation affects N cycling. In biogeochemical models, C and N cycling are tightly coupled, with C decomposition and respiration driving N mineralization. Thus, changing model structures from non-saturation to C saturation dynamics can change simulated N dynamics. Carbon saturation models proposed in the literature calculate a theoretical maximum C storage capacity of saturating pools based on intrinsic soil properties, such as clay content. The extent to which current C stocks fill the storage capacity of the pool is termed the C saturation ratio, and this ratio is used to regulate either the efficiency or the rate of C transfer from donor to receiving pools. In this study, we evaluated how the method of implementing C saturation and the number of pools in a model affected net N mineralization from decomposing plant residues. In models that use the C saturation ratio to regulate transfer efficiency, C saturation affected N mineralization, while in those in which the C saturation ratio regulates transfer rates, N mineralization was independent of C saturation. When C saturation ratio regulates transfer efficiency, as the saturation ratio increases, the threshold C : N ratio at which positive net N mineralization occurs also increases because more of the C in the residue is respired. In a single-pool model where C saturation ratio regulated the transfer efficiency, predictions of N mineralization from residue inputs were unrealistically high, missing the cycle of N immobilization and mineralization typically seen after the addition of high C : N inputs to soils. A more realistic simulation of N mineralization was achieved

  8. Experimental Evaluation of the Scale Model Method to Simulate Lunar Vehicle Dynamics

    Science.gov (United States)

    Johnson, Kyle; Asnani, Vivake; Polack, Jeff; Plant, Mark

    2016-01-01

    As compared to driving on Earth, the presence of lower gravity and uneven terrain on planetary bodies makes high speed driving difficult. In order to maintain ground contact and control vehicles need to be designed with special attention to dynamic response. The challenge of maintaining control on the Moon was evident during high speed operations of the Lunar Roving Vehicle (LRV) on Apollo 16, as at one point all four tires were off the ground; this event has been referred to as the Lunar Grand Prix. Ultimately, computer simulation should be used to examine these phenomena during the vehicle design process; however, experimental techniques are required for the validation and elucidation of key issues. The objectives of this study were to evaluate the methodology for developing a scale model of a lunar vehicle using similitude relationships and to test how vehicle configuration, six or eight wheel pods, and local tire compliance, soft or stiff, affect the vehicles dynamic performance. A wheel pod consists of a drive and steering transmission and wheel. The Lunar Electric Rover (LER), a human driven vehicle with a pressurized cabin, was selected as an example for which a scale model was built. The scaled vehicle was driven over an obstacle and the dynamic response was observed and then scaled to represent the full-size vehicle in lunar gravity. Loss of ground contact, in terms of vehicle travel distance with tires off the ground, was examined. As expected, local tire compliance allowed ground contact to be maintained over a greater distance. However, switching from a six-tire configuration to an eight-tire configuration with reduced suspension stiffness had a negative effect on ground contact. It is hypothesized that this was due to the increased number or frequency of impacts. The development and testing of this scale model provided practical lessons for future low-gravity vehicle development.

  9. Molecular model and ReaxFF molecular dynamics simulation of coal vitrinite pyrolysis.

    Science.gov (United States)

    Li, Wu; Zhu, Yan-ming; Wang, Geoff; Wang, Yang; Liu, Yu

    2015-08-01

    Vitrinite in coal, the mainly generating methane maceral, plays an important role in hydrocarbon generation of coal. This study aims at obtaining products formation mechanism of vitrinite pyrolysis, and hence determining the chemical bond, molecular liquefaction activity, and reactions mechanism of methane and C2-4 during pyrolysis. The ReaxFF molecular dynamics (MD) simulation was carried out at temperature of 1500 K in order to investigate the mechanism of vitrinite pyrolysis. Initially, a minimum energy conformational structure model was constrained by a combination of elemental and carbon-13 nuclear magnetic resonance ((13)C NMR) literature data. The model analysis shows the chemical and physical parameters of vitrinite pyrolysis are broadly consistent with the experimental data. Based on the molecular model, ReaxFF MD simulations further provide information of unimolecule such as bond length, and chemical shift, and hence the total population and energy of main products. Molecules bond and pyrolysis fragments, based on active bond analyzed, revealed pyrolysis products of single vitrinite molecule with aliphatic C-C bond, especially ring and chain aliphatic as liquefaction activity. The molecular cell whose density is 0.9 g/cm(3) with lowest energy accords with the experimental density 1.33 g/cm(3). The content of main products after pyrolysis, classifying as CH4, H2O, and H2, was changed along with the increasing temperature. The gas molecule, fragments and generation pathways of CO2, H2, CH4, and C2H6 were also elucidated. These results show agreement with experimental observations, implying that MD simulation can provide reasonable explanation for the reaction processes involved in coal vitrinite pyrolysis. Thus the mechanism of coal hydrocarbon generation was revealed at the molecular level.

  10. Dynamic modelling and simulation of CSP plant based on supercritical carbon dioxide closed Brayton cycle

    Science.gov (United States)

    Hakkarainen, Elina; Sihvonen, Teemu; Lappalainen, Jari

    2017-06-01

    Supercritical carbon dioxide (sCO2) has recently gained a lot of interest as a working fluid in different power generation applications. For concentrated solar power (CSP) applications, sCO2 provides especially interesting option if it could be used both as the heat transfer fluid (HTF) in the solar field and as the working fluid in the power conversion unit. This work presents development of a dynamic model of CSP plant concept, in which sCO2 is used for extracting the solar heat in Linear Fresnel collector field, and directly applied as the working fluid in the recuperative Brayton cycle; these both in a single flow loop. We consider the dynamic model is capable to predict the system behavior in typical operational transients in a physically plausible way. The novel concept was tested through simulation cases under different weather conditions. The results suggest that the concept can be successfully controlled and operated in the supercritical region to generate electric power during the daytime, and perform start-up and shut down procedures in order to stay overnight in sub-critical conditions. Besides the normal daily operation, the control system was demonstrated to manage disturbances due to sudden irradiance changes.

  11. Transforming Healthcare Delivery: Integrating Dynamic Simulation Modelling and Big Data in Health Economics and Outcomes Research.

    Science.gov (United States)

    Marshall, Deborah A; Burgos-Liz, Lina; Pasupathy, Kalyan S; Padula, William V; IJzerman, Maarten J; Wong, Peter K; Higashi, Mitchell K; Engbers, Jordan; Wiebe, Samuel; Crown, William; Osgood, Nathaniel D

    2016-02-01

    In the era of the Information Age and personalized medicine, healthcare delivery systems need to be efficient and patient-centred. The health system must be responsive to individual patient choices and preferences about their care, while considering the system consequences. While dynamic simulation modelling (DSM) and big data share characteristics, they present distinct and complementary value in healthcare. Big data and DSM are synergistic-big data offer support to enhance the application of dynamic models, but DSM also can greatly enhance the value conferred by big data. Big data can inform patient-centred care with its high velocity, volume, and variety (the three Vs) over traditional data analytics; however, big data are not sufficient to extract meaningful insights to inform approaches to improve healthcare delivery. DSM can serve as a natural bridge between the wealth of evidence offered by big data and informed decision making as a means of faster, deeper, more consistent learning from that evidence. We discuss the synergies between big data and DSM, practical considerations and challenges, and how integrating big data and DSM can be useful to decision makers to address complex, systemic health economics and outcomes questions and to transform healthcare delivery.

  12. Simulation of the dynamic packing behavior of preparative chromatography columns via discrete particle modeling.

    Science.gov (United States)

    Dorn, Martin; Hekmat, Dariusch

    2016-03-01

    Preparative packed-bed chromatography using polymer-based, compressible, porous resins is a powerful method for purification of macromolecular bioproducts. During operation, a complex, hysteretic, thus, history-dependent packed bed behavior is often observed but theoretical understanding of the causes is limited. Therefore, a rigorous modeling approach of the chromatography column on the particle scale has been made which takes into account interparticle micromechanics and fluid-particle interactions for the first time. A three-dimensional deterministic model was created by applying Computational Fluid Dynamics (CFD) coupled with the Discrete Element Method (DEM). The column packing behavior during either flow or mechanical compression was investigated in-silico and in laboratory experiments. A pronounced axial compression-relaxation profile was identified that differed for both compression strategies. Void spaces were clearly visible in the packed bed after compression. It was assumed that the observed bed inhomogeneity was because of a force-chain network at the particle scale. The simulation satisfactorily reproduced the measured behavior regarding packing compression as well as pressure-flow dependency. Furthermore, the particle Young's modulus and particle-wall friction as well as interparticle friction were identified as crucial parameters affecting packing dynamics. It was concluded that compaction of the chromatographic bed is rather because of particle rearrangement than particle deformation. © 2015 American Institute of Chemical Engineers Biotechnol. Prog., 32:363-371, 2016. © 2015 American Institute of Chemical Engineers.

  13. Modelling the dynamics of a hypothetical Planet X by way of gravitational N-body simulator

    Science.gov (United States)

    Cowley, Michael; Hughes, Stephen

    2017-03-01

    This paper describes a novel activity to model the dynamics of a Jupiter-mass, trans-Neptunian planet of a highly eccentric orbit. Despite a history rooted in modern astronomy, ‘Planet X’, a hypothesised hidden planet lurking in our outer Solar System, has often been touted by conspiracy theorists as the cause of past mass extinction events on Earth, as well as other modern-day doomsday scenarios. Frequently dismissed as pseudoscience by astronomers, these stories continue to draw the attention of the public by provoking mass media coverage. Targeted at junior undergraduate levels, this activity allows students to debunk some of the myths surrounding Planet X by using simulation software to demonstrate that such a large-mass planet with extreme eccentricity would be unable to enter our Solar System unnoticed, let alone maintain a stable orbit.

  14. Dynamical Simulation of Probabilities

    Science.gov (United States)

    Zak, Michail

    1996-01-01

    It has been demonstrated that classical probabilities, and in particular, probabilistic Turing machine, can be simulated by combining chaos and non-Lipschitz dynamics, without utilization of any man-made devices(such as random number generators). Self-orgainizing properties of systems coupling simulated and calculated probabilities and their link to quantum computations are discussed. Special attention was focused upon coupled stochastic processes, defined in terms of conditional probabilities, for which joint probability does not exist. Simulations of quantum probabilities are also discussed.

  15. Secondary Structure Analysis of Native Cellulose by Molecular Dynamics Simulations with Coarse-Grained Model

    Institute of Scientific and Technical Information of China (English)

    Shuai Wu; Hai-yi Zhan; Hong-ming Wang; Yan Ju

    2012-01-01

    The secondary structure of different Ⅰβ cellulose was analyzed by a molecular dynamics simulation with MARTINI coarse-grained force field,where each chain of the cellulose includes 40 D-glucoses units.Calculation gives a satisfied description about the secondary structure of the cellulose.As the chain number increasing,the cellulose becomes the form of a helix,with the diameter of screw growing and spiral rising.Interestingly,the celluloses with chain number N of 4,6,24 and 36 do show right-hand twisting.On the contrast,the celluloses with N of 8,12,16 chains are left-hand twisting.These simulations indicate that the cellulose with chain number larger than 36 will break down to two parts.Besides,the result indicates that 36-chains cellulose model is the most stable among all models.Furthermore,the Lennard-Jones potential determines the secondary structure.In addition,an equation was set up to analyze the twisting structure.

  16. Thermodynamic Modeling of Ag-Ni System Combining Experiments and Molecular Dynamic Simulation

    Science.gov (United States)

    Rajkumar, V. B.; Chen, Sinn-wen

    2017-04-01

    Ag-Ni is a simple and important system with immiscible liquids and (Ag,Ni) phases. Previously, this system has been thermodynamically modeled utilizing certain thermochemical and phase equilibria information based on conjecture. An attempt is made in this study to determine the missing information which are difficult to measure experimentally. The boundaries of the liquid miscibility gap at high temperatures are determined using a pyrometer. The temperature of the liquid ⇌ (Ag) + (Ni) eutectic reaction is measured using differential thermal analysis. Tie-lines of the Ag-Ni system at 1023 K and 1473 K are measured using a conventional metallurgical method. The enthalpy of mixing of the liquid at 1773 K and the (Ag,Ni) at 973 K is calculated by molecular dynamics simulation using a large-scale atomic/molecular massively parallel simulator. These results along with literature information are used to model the Gibbs energy of the liquid and (Ag,Ni) by a calculation of phase diagrams approach, and the Ag-Ni phase diagram is then calculated.

  17. Dynamics of bed use in accommodating emergency admissions: stochastic simulation model.

    Science.gov (United States)

    Bagust, A; Place, M; Posnett, J W

    1999-07-17

    To examine the daily bed requirements arising from the flow of emergency admissions to an acute hospital, to identify the implications of fluctuating and unpredictable demands for emergency admission for the management of hospital bed capacity, and to quantify the daily risk of insufficient capacity for patients requiring immediate admission. Modelling of the dynamics of the hospital system, using a discrete-event stochastic simulation model, which reflects the relation between demand and available bed capacity. Hypothetical acute hospital in England. Simulated emergency admissions of all types except mental disorder. The risk of having no bed available for any patient requiring immediate admission; the daily risk that there is no bed available for at least one patient requiring immediate admission; the mean bed occupancy rate. Risks are discernible when average bed occupancy rates exceed about 85%, and an acute hospital can expect regular bed shortages and periodic bed crises if average bed occupancy rises to 90% or more. There are limits to the occupancy rates that can be achieved safely without considerable risk to patients and to the efficient delivery of emergency care. Spare bed capacity is therefore essential for the effective management of emergency admissions, and its cost should be borne by purchasers as an essential element of an acute hospital service.

  18. Three-stage classical molecular dynamics model for simulation of heavy-ion fusion

    Directory of Open Access Journals (Sweden)

    Godre Subodh S.

    2015-01-01

    Full Text Available A three-stage Classical Molecular Dynamics (3S-CMD approach for heavy-ion fusion is developed. In this approach the Classical Rigid-Body Dynamics simulation for heavy-ion collision involving light deformed nucleus is initiated on their Rutherford trajectories at very large initial separation. Collision simulation is then followed by relaxation of the rigid-body constrains for one or both the colliding nuclei at distances close to the barrier when the trajectories of all the nucleons are obtained in a Classical Molecular Dynamics approach. This 3S-CMD approach explicitly takes into account not only the long range Coulomb reorientation of the deformed collision partner but also the internal vibrational excitations of one or both the nuclei at distances close to the barrier. The results of the dynamical simulation for 24Mg+208Pb collision show significant modification of the fusion barrier and calculated fusion cross sections due to internal excitations.

  19. Reliability analysis of repairable systems using system dynamics modeling and simulation

    Science.gov (United States)

    Srinivasa Rao, M.; Naikan, V. N. A.

    2014-07-01

    Repairable standby system's study and analysis is an important topic in reliability. Analytical techniques become very complicated and unrealistic especially for modern complex systems. There have been attempts in the literature to evolve more realistic techniques using simulation approach for reliability analysis of systems. This paper proposes a hybrid approach called as Markov system dynamics (MSD) approach which combines the Markov approach with system dynamics simulation approach for reliability analysis and to study the dynamic behavior of systems. This approach will have the advantages of both Markov as well as system dynamics methodologies. The proposed framework is illustrated for a standby system with repair. The results of the simulation when compared with that obtained by traditional Markov analysis clearly validate the MSD approach as an alternative approach for reliability analysis.

  20. Dynamical Modelling, Stochastic Simulation and Optimization in the Context of Damage Tolerant Design

    Directory of Open Access Journals (Sweden)

    Sergio Butkewitsch

    2006-01-01

    Full Text Available This paper addresses the situation in which some form of damage is induced by cyclic mechanical stresses yielded by the vibratory motion of a system whose dynamical behaviour is, in turn, affected by the evolution of the damage. It is assumed that both phenomena, vibration and damage propagation, can be modeled by means of time depended equations of motion whose coupled solution is sought. A brief discussion about the damage tolerant design philosophy for aircraft structures is presented at the introduction, emphasizing the importance of the accurate definition of inspection intervals and, for this sake, the need of a representative damage propagation model accounting for the actual loading environment in which a structure may operate. For the purpose of illustration, the finite element model of a cantilever beam is formulated, providing that the stiffness matrix can be updated as long as a crack of an assumed initial length spreads in a given location of the beam according to a proper propagation model. This way, it is possible to track how the mechanical vibration, through its varying amplitude stress field, activates and develops the fatigue failure mechanism. Conversely, it is also possible to address how the effect of the fatigue induced stiffness degradation influences the motion of the beam, closing the loop for the analysis of a coupled vibration-degradation dynamical phenomenon. In the possession of this working model, stochastic simulation of the beam behaviour is developed, aiming at the identification of the most influential parameters and at the characterization of the probability distributions of the relevant responses of interest. The knowledge of the parameters and responses allows for the formulation of optimization problems aiming at the improvement of the beam robustness with respect to the fatigue induced stiffness degradation. The overall results are presented and analyzed, conducting to the conclusions and outline of future

  1. Implementation of window shading models into dynamic whole-building simulation

    Science.gov (United States)

    Lomanowski, Bartosz Aleksander

    resistances of sealed cavities between glazing/shading layers are calculated at each time-step for various fill gases and mixtures. In addition to modeling glazing/shading layer combinations, the CFC type also provides an alternate method of modeling unshaded windows without relying on third party software to supply the solar optics and cavity resistances. To build confidence in the CFC code implementation, two comparison studies were carried out to compare the CFC type against other models. The first study compared the CFC models for unshaded windows with the standard ESP-r transparent multi-layer construction (TMC) models. The second study compared the CFC slat-type blind models with EnergyPlus 2.0. Good agreement was seen in the simulation results in both studies. The successful implementation of the Complex Fenestration Construction within ESP-r has been demonstrated in the current research. In order for ESP-r users to fully exploit the capabilities of the CFC framework, it is recommended that the current models be extended to include a facility for dynamic shading control as well as the treatment of other types of shading layers. The coupling of daylighting models with the CFC type would provide a useful tool for modeling luminance control in combination with shading control strategies. With these enhancements, it is anticipated that the CFC implementation will be of significant value to practitioners.

  2. Modeling and Simulation of Longitudinal Dynamics for Low Energy Ring_High Energy Ring at the Positron-Electron Project

    Energy Technology Data Exchange (ETDEWEB)

    Rivetta, Claudio; Mastorides, T.; Fox, J.D.; Teytelman, D.; Van Winkle, D.; /SLAC

    2007-03-06

    A time domain dynamic modeling and simulation tool for beam-cavity interactions in the Low Energy Ring (LER) and High Energy Ring (HER) at the Positron-Electron Project (PEP-II) is presented. Dynamic simulation results for PEP-II are compared to measurements of the actual machine. The motivation for this tool is to explore the stability margins and performance limits of PEP-II radio-frequency (RF) systems at future higher currents and upgraded RF configurations. It also serves as a test bed for new control algorithms and can define the ultimate limits of the low-level RF (LLRF) architecture. The time domain program captures the dynamic behavior of the beam-cavity-LLRF interaction based on a reduced model. The ring current is represented by macrobunches. Multiple RF stations in the ring are represented via one or two macrocavities. Each macrocavity captures the overall behavior of all the 2 or 4 cavity RF stations. Station models include nonlinear elements in the klystron and signal processing. This enables modeling the principal longitudinal impedance control loops interacting via the longitudinal beam model. The dynamics of the simulation model are validated by comparing the measured growth rates for the LER with simulation results. The simulated behavior of the LER at increased operation currents is presented via low-mode instability growth rates. Different control strategies are compared and the effects of both the imperfections in the LLRF signal processing and the nonlinear drivers and klystrons are explored.

  3. Dynamic modelling of an adsorption storage tank using a hybrid approach combining computational fluid dynamics and process simulation

    Science.gov (United States)

    Mota, J.P.B.; Esteves, I.A.A.C.; Rostam-Abadi, M.

    2004-01-01

    A computational fluid dynamics (CFD) software package has been coupled with the dynamic process simulator of an adsorption storage tank for methane fuelled vehicles. The two solvers run as independent processes and handle non-overlapping portions of the computational domain. The codes exchange data on the boundary interface of the two domains to ensure continuity of the solution and of its gradient. A software interface was developed to dynamically suspend and activate each process as necessary, and be responsible for data exchange and process synchronization. This hybrid computational tool has been successfully employed to accurately simulate the discharge of a new tank design and evaluate its performance. The case study presented here shows that CFD and process simulation are highly complementary computational tools, and that there are clear benefits to be gained from a close integration of the two. ?? 2004 Elsevier Ltd. All rights reserved.

  4. Dynamic evaluation of a multi-year model simulation of particulate matter concentrations over Europe

    Directory of Open Access Journals (Sweden)

    È. Lecœur

    2013-04-01

    Full Text Available A 9 yr air quality simulation is conducted from 2000 to 2008 over Europe using the Polyphemus/Polair3D chemical-transport model (CTM and then evaluated against the measurements of the European Monitoring and Evaluation Programme (EMEP. The spatial distribution of PM2.5 over Europe shows high concentrations over northern Italy (36 μg m−3 and some areas of Eastern Europe, France, and Benelux, and low concentrations over Scandinavia, Spain, and the easternmost part of Europe. PM2.5 composition differs among regions. The operational evaluation shows satisfactory model performance for ozone (O3. PM2.5, PM10, and sulfate (SO4= meet the performance goal of Boylan and Russell (2006. Nitrate (NO3− and ammonium (NH4+ are overestimated, although NH4+ meets the performance criterion. The correlation coefficients between simulated and observed data are 63% for O3, 57% for PM10, 59% for PM2.5, 57% for SO4=, 42% for NO3−, and 58% for NH4+. The comparison with other recent 1 yr model simulations shows that all models overestimate nitrate. The performance of PM2.5, sulfate, and ammonium is comparable to that of the other models. The dynamic evaluation shows that the response of PM2.5 to changes in meteorology differs depending on location and the meteorological variable considered. Wind speed and precipitation show a strong negative day-to-day correlation with PM2.5 and its components (except for sea salt, which shows a positive correlation, which tends towards 0 as the day lag increases. On the other hand, the correlation coefficient is near constant for temperature, for any day lag and PM2.5 species, but it may be positive or negative depending on the species and, for sulfate, depending on the location. The effects of precipitation and wind speed on PM2.5 and its components are better reproduced by the model than the effects of temperature. This is mainly due to the fact that temperature has different effects on the PM2.5 components, unlike

  5. Singularity free N-body simulations called 'Dynamic Universe Model' don't require dark matter

    Science.gov (United States)

    Naga Parameswara Gupta, Satyavarapu

    For finding trajectories of Pioneer satellite (Anomaly), New Horizons satellite going to Pluto, the Calculations of Dynamic Universe model can be successfully applied. No dark matter is assumed within solar system radius. The effect on the masses around SUN shows as though there is extra gravitation pull toward SUN. It solves the Dynamics of Extra-solar planets like Planet X, satellite like Pioneer and NH for 3-Position, 3-velocity 3-accelaration for their masses, considering the complex situation of Multiple planets, Stars, Galaxy parts and Galaxy centre and other Galaxies Using simple Newtonian Physics. It already solved problems Missing mass in Galaxies observed by galaxy circular velocity curves successfully. Singularity free Newtonian N-body simulations Historically, King Oscar II of Sweden an-nounced a prize to a solution of N-body problem with advice given by Güsta Mittag-Leffler in 1887. He announced `Given a system of arbitrarily many mass points that attract each according to Newton's law, under the assumption that no two points ever collide, try to find a representation of the coordinates of each point as a series in a variable that is some known function of time and for all of whose values the series converges uniformly.'[This is taken from Wikipedia]. The announced dead line that time was1st June 1888. And after that dead line, on 21st January 1889, Great mathematician Poincaré claimed that prize. Later he himself sent a telegram to journal Acta Mathematica to stop printing the special issue after finding the error in his solution. Yet for such a man of science reputation is important than money. [ Ref Book `Celestial mechanics: the waltz of the planets' By Alessandra Celletti, Ettore Perozzi, page 27]. He realized that he has been wrong in his general stability result! But till now nobody could solve that problem or claimed that prize. Later all solutions resulted in singularities and collisions of masses, given by many people

  6. Molecular dynamics simulation of phase and structural transitions in model lung surfactant mixtures

    Science.gov (United States)

    Duncan, Susan L.

    Lung surfactant (LS) is a complex mixture of lipids and proteins that reduces and regulates the surface tension in the lungs, thereby decreasing the work of breathing. A thorough understanding of LS function is critical to the development and optimization of synthetic surfactants for the treatment of neonatal and adult respiratory distress syndrome. We have utilized coarse-grained (CG) molecular dynamics simulation to study the dynamic, hysteretic changes occurring in the structure and phase of model surfactant mixtures with varying temperature, pressure and composition. In particular, we have studied the effects of the LS components palmitoyloleoylphosphatidylglycerol (POPG), palmitoyloleoylphosphatidylcholine (POPC), palmitic acid (PA), cholesterol, and two surface-active proteins SP-B 1--25 (the 25-residue N-terminal fragment of SP-B), and SP-C on model surfactant monolayers containing the primary lipid component dipalmitoylphosphatidylcholine (DPPC). The results indicate that POPG, POPC, SP-B1--25 and SP-C act as fluidizers and PA and cholesterol act as condensing agents, which change the phase-transition temperature, LC-LE phase distribution, and the extent of hysteresis. To explore the role of LS proteins SP-B and SP-C in storing and redelivering lipid from lipid monolayers during the compression and re-expansion occurring in lungs during breathing, we have simulated 2D-to-3D transitions at the interface. These simulations show that at near-zero surface tension the presence of a fluidizing agent, such as POPG, SP-C, or SP-B 1--25 decreases the monolayers resistance to bending allowing the monolayers to form large undulations and ultimately folds. Another folding mechanism is also observed in monolayers containing peptides, involving the lipid-mediated aggregation of the peptides into a defect, from which the fold can nucleate. The occurrence of folding depends on the hydrophobic character of the peptides; if the number of hydrophobic residues is decreased

  7. Three-dimensional quasistatic model for high brightness beam dynamics simulation

    Science.gov (United States)

    Qiang, Ji; Lidia, Steve; Ryne, Robert D.; Limborg-Deprey, Cecile

    2006-04-01

    In this paper, we present a three-dimensional quasistatic model for high brightness beam dynamics simulation in rf/dc photoinjectors, rf linacs, and similar devices on parallel computers. In this model, electrostatic space-charge forces within a charged particle beam are calculated self-consistently at each time step by solving the three-dimensional Poisson equation in the beam frame and then transforming back to the laboratory frame. When the beam has a large energy spread, it is divided into a number of energy bins or slices so that the space-charge forces are calculated from the contribution of each bin and summed together. Image-charge effects from conducting photocathode are also included efficiently using a shifted-Green function method. For a beam with large aspect ratio, e.g., during emission, an integrated Green function method is used to solve the three-dimensional Poisson equation. Using this model, we studied beam transport in one Linac Coherent Light Sources photoinjector design through the first traveling wave linac with initial misalignment with respect to the accelerating axis.

  8. Development of a model electronic Hamiltonian for understanding electronic relaxation dynamics of [Fe(bpy){sub 3}]{sup 2+} through molecular dynamics simulations

    Energy Technology Data Exchange (ETDEWEB)

    Iuchi, Satoru; Koga, Nobuaki [Graduate School of Information Science, Nagoya University, Furo-cho, Chikusa-ku, Nagoya 464-8601 (Japan)

    2015-12-31

    A model electronic Hamiltonian of [Fe(bpy){sub 3}]{sup 2+}, which was recently refined for use in molecular dynamics simulations, is reviewed with some additional results. In particular, the quality of the refined model Hamiltonian is examined in terms of the vibrational frequencies and solvation structures of the lowest singlet and quintet states.

  9. Numerical simulation and pattern characterization of nonlinear spatiotemporal dynamics on fractal surfaces for the whole-heart modeling applications

    Science.gov (United States)

    Chen, Yun; Yang, Hui

    2016-08-01

    Engineered and natural systems often involve irregular and self-similar geometric forms, which is called fractal geometry. For instance, precision machining produces a visually flat surface, while which looks like a rough mountain in the nanometer scale under the microscope. Human heart consists of a fractal network of muscle cells, Purkinje fibers, arteries and veins. Cardiac electrical activity exhibits highly nonlinear and fractal behaviors. Although space-time dynamics occur on the fractal geometry, e.g., chemical etching on the surface of machined parts and electrical conduction in the heart, most of existing works modeled space-time dynamics (e.g., reaction, diffusion and propagation) on the Euclidean geometry (e.g., flat planes and rectangular volumes). This brings inaccurate approximation of real-world dynamics, due to sensitive dependence of nonlinear dynamical systems on initial conditions. In this paper, we developed novel methods and tools for the numerical simulation and pattern recognition of spatiotemporal dynamics on fractal surfaces of complex systems, which include (1) characterization and modeling of fractal geometry, (2) fractal-based simulation and modeling of spatiotemporal dynamics, (3) recognizing and quantifying spatiotemporal patterns. Experimental results show that the proposed methods outperform traditional modeling approaches based on the Euclidean geometry, and provide effective tools to model and characterize space-time dynamics on fractal surfaces of complex systems.

  10. A dynamic performance simulation model of flat-plate solar collectors for a heat pump system

    Energy Technology Data Exchange (ETDEWEB)

    Arinze, E.A.; Schoenau, G.J.; Sokhansanj, S. (Saskatchewan Univ., Saskatoon, SK (Canada). College of Engineering); Adefila, S.S.; Mumah, S.M. (Ahmadu Bello Univ., Zaria (Nigeria). Dept. of Chemical Engineering)

    1993-01-01

    Flat-plate collectors are inherently exposed to time-varying meteorological and system parameters. Thus, dynamic modeling, rather than the commonly used steady-state models, is a more accurate approach for the design and performance evaluation of flat-plate solar collectors. The dynamic model presented in this study describes the fluid, plate and cover temperatures of the collector by three different differential equations. Taylor series expansion and the Runge-Kutta method are used in the solution of the differential equations. The accuracy of the dynamic model was tested by comparing the results predicted by the model with experimental performance data obtained for a liquid-cooled flat-plate solar collector with a corrugated transparent fiberglass cover. The predicted results by the dynamic model agreed favorably with the measured experimental data for the flat-plate solar collector. Experimentally determined collector temperatures varied by a maximum of [+-]3[sup o]C from values predicted by the model. (Author)

  11. Validation of a dynamic model for unglazed collectors including condensation. Application for standardized testing and simulation in TRNSYS and IDA

    DEFF Research Database (Denmark)

    Perers, Bengt; Kovacs, Peter; Pettersson, Ulrik

    2011-01-01

    An improved unglazed collector model has been validated for use in TRNSYS and IDA and also for future extension of the EN12975 collector test standard. The basic model is the same as used in the EN12975 test standard in the quasi dynamic performance test method (QDT). In this case with the addition...... of a condensation term that can handle the operation of unglazed collectors below the dew point of the air. This is very desirable for simulation of recharging of ground source energy systems and direct operation of unglazed collectors together with a heat pump. The basic idea is to have a direct connection between...... collector testing and system simulation by using the same dynamic model and parameters during testing and simulation. The model together with the parameters will be validated in each test in this way. This work describes the method applied to an unglazed collector operating partly below the dew point under...

  12. A Mathematical Model for Dynamic Simulation of Anaerobic Digestion of Complex Substrates

    DEFF Research Database (Denmark)

    Angelidaki, Irini; Ellegaard, L.; Ahring, Birgitte Kiær

    1993-01-01

    of pH and temperature characteristics in order to accurately simulate free ammonia concentration. Free ammonia and acetate constitute the primary modulating factors in the model. The model has been applied for the simulation of digestion of cattle manure in continuously stirred tank reactors (CSTRs...

  13. A Review of Dynamic Models Used in Simulation of Gear Transmissions

    Directory of Open Access Journals (Sweden)

    Zoltan-Iosif Korka

    2014-07-01

    Full Text Available The investigation of relevant scientific literature regarding gear modeling enabled us to discover a significant number of papers dating back several decades and continuing to the present. The purpose of the dynamic models was quite diverse, but all modeling efforts share the goal of replicating the complex physics of power transmission through gear interaction. This paper investigates the relevant aspects regarding the dynamic modeling of gear transmissions, starting with the simplest model (1DOF, then developing it into a model with three degrees of freedom (3DOF and finishing with six degrees of freedom model (6DOF.

  14. Dynamic simulations of tissue welding

    Energy Technology Data Exchange (ETDEWEB)

    Maitland, D.J.; Eder, D.C.; London, R.A.; Glinsky, M.E. [and others

    1996-02-01

    The exposure of human skin to near-infrared radiation is numerically simulated using coupled laser, thermal transport and mass transport numerical models. The computer model LATIS is applied in both one-dimensional and two-dimensional geometries. Zones within the skin model are comprised of a topical solder, epidermis, dermis, and fatty tissue. Each skin zone is assigned initial optical, thermal and water density properties consistent with values listed in the literature. The optical properties of each zone (i.e. scattering, absorption and anisotropy coefficients) are modeled as a kinetic function of the temperature. Finally, the water content in each zone is computed from water diffusion where water losses are accounted for by evaporative losses at the air-solder interface. The simulation results show that the inclusion of water transport and evaporative losses in the model are necessary to match experimental observations. Dynamic temperature and damage distributions are presented for the skin simulations.

  15. EVALUATION OF A DYNAMIC SIGNAL OPTIMISATION CONTROL MODEL USING TRAFFIC SIMULATION

    Directory of Open Access Journals (Sweden)

    Suphasawas NIGARNJANAGOOL

    2005-01-01

    Full Text Available The objective of this paper is to demonstrate the feasibility of implementing a traffic signal optimisation model to improve real-time operations of traffic control systems. Advanced computer algorithms and traffic optimisation techniques can provide benefits over existing systems by reducing delays, improving travel times and reducing environmental emissions. The feasibility of the proposed approach is demonstrated by interfacing the traffic signal optimisation model to a microscopic traffic simulation tool, which enabled the evaluation of the benefits of the algorithm using computers in a controlled environment without disrupting traffic conditions. The main advantage of the proposed algorithm is its ability to detect dynamic changes in traffic flow conditions by using short-term historical demand data obtained from upstream vehicle loop detectors. The experimental results for under-saturated traffic conditions showed that the algorithm's performance was superior to optimal fixed time control. The results also confirmed that as traffic volumes reach saturated conditions, the performance of the algorithm decreased but remained better than what can be achieved by fixed time control systems.

  16. Business-oriented modeling and Simulation: Dynamic Scorecard method Applied the Formularization of Strategies

    Directory of Open Access Journals (Sweden)

    Josué Vitor

    2007-12-01

    Full Text Available The main goal of this research was to application the “Scorecard Dinâmico” method onstrategic formulation process in a small business. This method incorporate qualitative andsimulation tools from System Dynamics in the strategic map provided by Balanced Scorecardmaking the strategic management flexible in accordance with the organizational realitycomplexity. The research method adopted was the “research-action” and it was possible,with participating observation, the construction of strategic models on interaction with thecompany directors. During this process, it could be assessed organizing points thatinterfering in formulation of strategy of a small business during the research. Through thisprocess, company members mental models were explained in strategic map and qualitativemodels resulting on a simulation tool for control the results and alternative prospection offuture strategies and a higher level of learning organizational. As a result, it could be pointedthe method difficult implantation in virtue of the absence quantitative data and a higherunderstanding by the research participants of the problem resulting from the systemicstructural behavior in the small business.

  17. Mechanism for cocaine blocking the transport of dopamine: insights from molecular modeling and dynamics simulations.

    Science.gov (United States)

    Huang, Xiaoqin; Gu, Howard H; Zhan, Chang-Guo

    2009-11-12

    Molecular modeling and dynamics simulations have been performed to study how cocaine inhibits dopamine transporter (DAT) for the transport of dopamine. The computationally determined DAT-ligand binding mode is totally different from the previously proposed overlap binding mode in which cocaine- and dopamine-binding sites are the same (Beuming, T.; et al. Nat. Neurosci. 2008, 11, 780-789). The new cocaine-binding site does not overlap with, but is close to, the dopamine-binding site. Analysis of all results reveals that when cocaine binds to DAT, the initial binding site is likely the one modeled in this study because this binding site can naturally accommodate cocaine. Then cocaine may move to the dopamine-binding site after DAT makes some necessary conformational change and expands the binding site cavity. It has been demonstrated that cocaine may inhibit the transport of dopamine through both blocking the initial DAT-dopamine binding and reducing the kinetic turnover of the transporter following the DAT-dopamine binding. The relative contributions to the phenomenological inhibition of the transport of dopamine from blocking the initial binding and reducing the kinetic turnover can be different in different types of assays. The obtained general structural and mechanistic insights are consistent with available experimental data and could be valuable for guiding future studies toward understanding cocaine's inhibiting of other transporters.

  18. A dynamic simulation/optimization model for scheduling restoration of degraded military training lands.

    Science.gov (United States)

    Önal, Hayri; Woodford, Philip; Tweddale, Scott A; Westervelt, James D; Chen, Mengye; Dissanayake, Sahan T M; Pitois, Gauthier

    2016-04-15

    Intensive use of military vehicles on Department of Defense training installations causes deterioration in ground surface quality. Degraded lands restrict the scheduled training activities and jeopardize personnel and equipment safety. We present a simulation-optimization approach and develop a discrete dynamic optimization model to determine an optimum land restoration for a given training schedule and availability of financial resources to minimize the adverse effects of training on military lands. The model considers weather forecasts, scheduled maneuver exercises, and unique qualities and importance of the maneuver areas. An application of this approach to Fort Riley, Kansas, shows that: i) starting with natural conditions, the total amount of training damages would increase almost linearly and exceed a quarter of the training area and 228 gullies would be formed (mostly in the intensive training areas) if no restoration is carried out over 10 years; ii) assuming an initial state that resembles the present conditions, sustaining the landscape requires an annual restoration budget of $957 thousand; iii) targeting a uniform distribution of maneuver damages would increase the total damages and adversely affect the overall landscape quality, therefore a selective restoration strategy may be preferred; and iv) a proactive restoration strategy would be optimal where land degradations are repaired before they turn into more severe damages that are more expensive to repair and may pose a higher training risk. The last finding can be used as a rule-of-thumb for land restoration efforts in other installations with similar characteristics.

  19. Transforming Healthcare Delivery: Integrating Dynamic Simulation Modelling and Big Data in Health Economics and Outcomes Research

    NARCIS (Netherlands)

    Marshall, Deborah A.; Burgos-Liz, Lina; Pasupathy, Kalyan S.; Padula, William V.; IJzerman, Maarten J.; Wong, Peter K.; Higashi, Mitchell K.; Engbers, Jordan; Wiebe, Samuel; Crown, William; Osgood, Nathaniel D.

    2016-01-01

    In the era of the Information Age and personalized medicine, healthcare delivery systems need to be efficient and patient-centred. The health system must be responsive to individual patient choices and preferences about their care, while considering the system consequences. While dynamic simulation

  20. Moving Boudary Models for Dynamic Simulations of Two-phase Flows

    DEFF Research Database (Denmark)

    Jensen, Jakob Munch; Tummelscheit, H.

    2002-01-01

    -model and a discretized homogeneous model and the two responses are compared as well as the simulation time. The closed loop response of the evaporator controlled by a PID controller is shown using the MB model, and the control parameters are found. Finally some discussions are given on limitations and advantages of MB-models....

  1. Centrifuge model test on dynamic behavior of group-pile foundation With inclined piles and its numerical simulation

    Institute of Scientific and Technical Information of China (English)

    Feng ZHANG; Katsunori OKAWA; Makoto KIMURA

    2008-01-01

    In this paper, dynamic behavior of a grouppile foundation with inclined piles in loose sand has been investigated with centrifuge model tests. The test results are also simulated with elastoplastic dynamic finite ele-ment method, in which, not only sectional force of piles, stress of ground, but also deformation of piles are calcu-lated using a three-dimensional elastoplastic dynamic finite element analysis (Code name: DGPILE-3D). The numerical analyses are conducted with a full system in which a superstructure, a pile foundation and surround-ing ground are considered together so that interaction between pile foundation and soils can be properly simu-lated because the nonlinearities of both the pile and the ground are described with suitable constitutive models. Different types of piles, vertical pile or inclined pile, are considered in order to verify the different characteristics of a group pile foundation with inclined piles. The validity of the calculation is verified by the model tests.

  2. Learning Probabilistic Models of Hydrogen Bond Stability from Molecular Dynamics Simulation Trajectories

    KAUST Repository

    Chikalov, Igor

    2011-04-02

    Hydrogen bonds (H-bonds) play a key role in both the formation and stabilization of protein structures. H-bonds involving atoms from residues that are close to each other in the main-chain sequence stabilize secondary structure elements. H-bonds between atoms from distant residues stabilize a protein’s tertiary structure. However, H-bonds greatly vary in stability. They form and break while a protein deforms. For instance, the transition of a protein from a nonfunctional to a functional state may require some H-bonds to break and others to form. The intrinsic strength of an individual H-bond has been studied from an energetic viewpoint, but energy alone may not be a very good predictor. Other local interactions may reinforce (or weaken) an H-bond. This paper describes inductive learning methods to train a protein-independent probabilistic model of H-bond stability from molecular dynamics (MD) simulation trajectories. The training data describes H-bond occurrences at successive times along these trajectories by the values of attributes called predictors. A trained model is constructed in the form of a regression tree in which each non-leaf node is a Boolean test (split) on a predictor. Each occurrence of an H-bond maps to a path in this tree from the root to a leaf node. Its predicted stability is associated with the leaf node. Experimental results demonstrate that such models can predict H-bond stability quite well. In particular, their performance is roughly 20% better than that of models based on H-bond energy alone. In addition, they can accurately identify a large fraction of the least stable H-bonds in a given conformation. The paper discusses several extensions that may yield further improvements.

  3. Simulation and experimental validation of vehicle dynamic characteristics for displacement-sensitive shock absorber using fluid-flow modelling

    Science.gov (United States)

    Lee, Choon-Tae; Moon, Byung-Young

    2006-02-01

    In this study, a new mathematical dynamic model of shock absorber is proposed to predict the dynamic characteristics of an automotive system. The performance of shock absorber is directly related to the car behaviours and performance, both for handling and ride comfort. Damping characteristics of automotive can be analysed by considering the performance of displacement-sensitive shock absorber (DSSA) for the ride comfort. The proposed model of the DSSA is considered as two modes of damping force (i.e. soft and hard) according to the position of piston. For the simulation validation of vehicle-dynamic characteristics, the DSSA is mathematically modelled by considering the fluid flow in chamber and valve in accordance with the hard, transient and soft zone. And the vehicle dynamic characteristic of the DSSA is analysed using quarter car model. To show the effectiveness of the proposed damper, the analysed results of damping characteristics were compared with the experimental results, which showed similar behaviour with the corresponding experimental one. The simulation results of frequency response are compared with the ones of passive shock absorber. From the simulation results of the DSSA, it can be concluded that the ride comfort of the DSSA increased at the low-amplitude road condition and the driving safety was increased partially at the high-amplitude road condition. The results reported herein will provide a better understanding of the shock absorber. Moreover, it is believed that those properties of the results can be utilised in the dynamic design of the automotive system.

  4. Model-free methods of analyzing domain motions in proteins from simulation : A comparison of normal mode analysis and molecular dynamics simulation of lysozyme

    NARCIS (Netherlands)

    Hayward, S; Kitao, A; Berendsen, HJC

    1997-01-01

    Model-free methods are introduced to determine quantities pertaining to protein domain motions from normal mode analyses and molecular dynamics simulations, For the normal mode analysis, the methods are based on the assumption that in low frequency modes, domain motions can be well approximated by m

  5. An improved dynamic subgrid-scale model and its application to large eddy simulation of stratified channel flows

    Institute of Scientific and Technical Information of China (English)

    ZHONG; Fengquan(仲峰泉); LIU; Nansheng(刘难生); LU; Xiyun(陆夕云); ZHUANG; Lixian(庄礼贤)

    2002-01-01

    In the present paper, a new dynamic subgrid-scale (SGS) model of turbulent stress and heat flux for stratified shear flow is proposed. Based on our calculated results of stratified channel flow, the dynamic subgrid-scale model developed in this paper is shown to be effective for large eddy simulation (LES) of stratified turbulent shear flows. The new SGS model is then applied to the LES of the stratified turbulent channel flow to investigate the coupled shear and buoyancy effects on the behavior of turbulent statistics, turbulent heat transfer and flow structures at different Richardson numbers.

  6. A dynamic model of the marriage market-Part 2: simulation of marital states and application to empirical data.

    Science.gov (United States)

    Matthews, A P; Garenne, M L

    2013-09-01

    A dynamic, two-sex, age-structured marriage model is presented. Part 1 focused on first marriage only and described a marriage market matching algorithm. In Part 2 the model is extended to include divorce, widowing, and remarriage. The model produces a self-consistent set of marital states distributed by age and sex in a stable population by means of a gender-symmetric numerical method. The model is compared with empirical data for the case of Zambia. Furthermore, a dynamic marriage function for a changing population is demonstrated in simulations of three hypothetical scenarios of elevated mortality in young to middle adulthood. The marriage model has its primary application to simulation of HIV-AIDS epidemics in African countries.

  7. Coupling dynamic modeling and simulation of three-degree-of-freedom micromanipulator based on piezoelectric ceramic of fuzzy PID

    Science.gov (United States)

    Li, Dongjie; Fu, Yu; Yang, Liu

    2017-08-01

    For further research on the microparticles trajectory in the process of micromanipulation, the paper modeled on the coupling dynamic of three-degree-of-freedom micromanipulator which is based on piezoelectric ceramic. In the micromanipulation, the transformation of certain movement direction can generate a corresponding change in the coupling in three-degree-of-freedom micromanipulator movement, the fuzzy PID method was adopted by the control system of this study, and the modeling analysis was performed on the control system. After completing the above modeling, the simulation model is built by the MATLAB Simulink software. The simulation output results are basically in accordance with the actual trajectory, which achieve the successful research purposes of coupling dynamics model for three-degree-of-freedom micromanipulator and application of fuzzy PID method.

  8. Dynamic evaluation of a multi-year model simulation of particulate matter concentrations over Europe

    Directory of Open Access Journals (Sweden)

    È. Lecœur

    2013-01-01

    Full Text Available A nine-year air quality simulation is conducted from 2000 to 2008 over Europe using the Polyphemus/Polair3D chemical-transport model (CTM and then evaluated against the measurements of the European Monitoring and Evaluation Programme (EMEP.

    The spatial distribution of PM2.5 over Europe shows high concentrations over northern Italy (36 μg m−3 and some areas of eastern Europe, France, and Benelux, and low concentrations over Scandinavia, Spain, and the easternmost part of Europe. PM2.5 composition differs among regions.

    The operational evaluation shows satisfactory model performance for ozone (O3. PM2.5, PM10, and sulfate (SO42− meet the performance goal of Boylan and Russell (2006. Nitrate (NO3 and ammonium (NH4+ are overestimated, although NH4+ meets the performance criteria. The correlation coefficients between simulated and observed data are 63% for O3, 57% for PM10, 59% for PM2.5, 57% for SO42−, 42% for NO3, and 58% for NH4+. The comparison with other recent one-year model simulations shows that all models overestimate nitrate. The performance of PM2.5, sulfate, and ammonium is comparable to that of the other models.

    The dynamic evaluation shows that the response of PM2.5 to changes in meteorology differs depending on location and the meteorological variable considered. Wind speed and precipitation show a strong negative day-to-day correlation with PM2.5 and its components (except for sea salt, which shows a positive correlation, that tends towards 0 as the day lag increases. On the other hand, the correlation coefficient is near constant for temperature, for any day lag and PM2.5 species, but it may be positive

  9. An improved dynamic subgrid-scale model and its application to large eddy simulation of rotating channel flows

    Institute of Scientific and Technical Information of China (English)

    LIU; Nansheng; LU; Xiyun; ZHUANG; Lixian

    2004-01-01

    A new dynamic subgrid-scale (SGS) model, which is proved to satisfy the principle of asymptotic material frame indifference (AMFI) for rotating turbulence, is proposed based on physical and mathematical analysis. Comparison with direct numerical simulation (DNS) results verifies that the new SGS model is effective for large eddy simulation (LES) on rotating turbulent flow. The SGS model is then applied to the LES of the spanwise rotating turbulent channel flow to investigate the rotation effect on turbulence characteristics, budget terms in the transport equations of resolved Reynolds stresses, and flow structures near the wall regions of the rotating channel.

  10. Bondgraph modelling and simulation of the dynamic behaviour of above-knee prostheses

    NARCIS (Netherlands)

    Veen, van de P.G.; Tempel, van der W.; Vreiss, de J.

    1987-01-01

    A mathematical model was used to investigate the dynamic behaviour of an above-knee (AK) prosthesis in the swing phase and to analyse the influence of mass and mass distribution on the maximal stump load and the required energy. The model consists of a bondgraph model of the prosthesis and a “walkin

  11. Aeolus Toolbox for Dynamics Wind Farm Model, Simulation and Control

    DEFF Research Database (Denmark)

    Grunnet, Jacob Deleuran; Soltani, Mohsen; Knudsen, Torben

    2010-01-01

    This paper presents the wind farm simulation modeldeveloped in the EU-FP7 project, AEOLUS. Theidea is to provide a publicly available simulationpackage for researchers developing farm level controlsolutions. With the software it is possible toauto generate a wind farm simulation model in Matlab/Simulink...

  12. Building performance simulation in the early design stage: An introduction to integrated dynamic models

    DEFF Research Database (Denmark)

    Negendahl, Kristoffer

    2015-01-01

    Designing with building performance simulation feedback in the early design stage has existed since the early days of computational modeling. However, as a consequence of a fragmented building industry building performance simulations (BPSs) in the early design stage are closely related to who is...

  13. DYNAMIC MODEL AND SIMULATION OF THE PLATELETS' ROLE IN BLOOD COAGULATION

    Institute of Scientific and Technical Information of China (English)

    许传青; 曾衍钧; Hans Grgersen

    2002-01-01

    In order to confirm which process is the most important in the blood coagulation cascade, a dynamic model on the function of platelets in blood coagulation is presented based on biochemical experiments. Based on qualitative analysis and mathematical simulation, a series of conclusions about the influence of the activation rate of factor Ⅷ and factor Ⅸ on the generation of thrombin (Ⅱa) are drawn. It is evident that the pro-coagulation stimulus must exceed a threshold value to initiate the coagulation cascade. The value is related to the binding constant d2 of the platelet.The stability of the equilibrium value is also related to the pro-coagulation stimulus.This article also evaluates the influence of the stimulus strength and the activated rate parameter of platelets on thrombin. The proportion of platelets activated at any given time is designated c. To each c, we obtain a maximum concentration of thrombin. It is evident that when the level of factor IX is below 1% of the normal level, the rate of thrombin generation reduces dramatically, resulting in severe bleeding tendency.

  14. Population reversal driven by unrestrained interactions in molecular dynamics simulations: A dialanine model

    Directory of Open Access Journals (Sweden)

    Filippo Pullara

    2015-10-01

    Full Text Available Standard Molecular Dynamics simulations (MD are usually performed under periodic boundary conditions using the well-established “Ewald summation”. This implies that the distance among each element in a given lattice cell and its corresponding element in another cell, as well as their relative orientations, are constant. Consequently, protein-protein interactions between proteins in different cells—important in many biological activities, such as protein cooperativity and physiological/pathological aggregation—are severely restricted, and features driven by protein-protein interactions are lost. The consequences of these restrictions, although conceptually understood and mentioned in the literature, have not been quantitatively studied before. The effect of protein-protein interactions on the free energy landscape of a model system, dialanine, is presented. This simple system features a free energy diagram with well-separated minima. It is found that, in the case of absence of peptide-peptide (p-p interactions, the ψ = 150° dihedral angle determines the most energetically favored conformation (global free-energy minimum. When strong p-p interactions are induced, the global minimum switches to the ψ = 0° conformation. This shows that the free-energy landscape of an individual molecule is dramatically affected by the presence of other freely interacting molecules of its same type. Results of the study suggest how taking into account p-p interactions in MD allows having a more realistic picture of system activity and functional conformations.

  15. The application of dynamic micro-simulation model of urban planning based on multi-agent system

    Science.gov (United States)

    Xu, J.; Shiming, W.

    2012-12-01

    The dynamic micro-simulation model of urban planning based on multi-agent, is mainly used to measure and predict the impact of the policy on urban land use, employment opportunities and the price of real estate. The representation of the supply and characteristics of land and of real estate development, at a spatial scale. The use of real estate markets as a central organizing focus, with consumer choices and supplier choices explicitly represented, as well as the resulting effects on real estate prices. The relationship of agents to real estate tied to specific locations provided a clean accounting of space and its use. Finally, it will produce a map composited with the dynamic demographic distribution and the dynamic employment transfer by the geographic spatial data. With the data produced by the urban micro-simulation model, it can provide the favorable forecast reference for the scientific urban land use.

  16. Simulation modelling of population dynamics of mosquito vectors for rift valley Fever virus in a disease epidemic setting.

    Directory of Open Access Journals (Sweden)

    Clement N Mweya

    Full Text Available Rift Valley Fever (RVF is weather dependent arboviral infection of livestock and humans. Population dynamics of mosquito vectors is associated with disease epidemics. In our study, we use daily temperature and rainfall as model inputs to simulate dynamics of mosquito vectors population in relation to disease epidemics.Time-varying distributed delays (TVDD and multi-way functional response equations were implemented to simulate mosquito vectors and hosts developmental stages and to establish interactions between stages and phases of mosquito vectors in relation to vertebrate hosts for infection introduction in compartmental phases. An open-source modelling platforms, Universal Simulator and Qt integrated development environment were used to develop models in C++ programming language. Developed models include source codes for mosquito fecundity, host fecundity, water level, mosquito infection, host infection, interactions, and egg time. Extensible Markup Language (XML files were used as recipes to integrate source codes in Qt creator with Universal Simulator plug-in. We observed that Floodwater Aedines and Culicine population continued to fluctuate with temperature and water level over simulation period while controlled by availability of host for blood feeding. Infection in the system was introduced by floodwater Aedines. Culicines pick infection from infected host once to amplify disease epidemic. Simulated mosquito population show sudden unusual increase between December 1997 and January 1998 a similar period when RVF outbreak occurred in Ngorongoro district.Findings presented here provide new opportunities for weather-driven RVF epidemic simulation modelling. This is an ideal approach for understanding disease transmission dynamics towards epidemics prediction, prevention and control. This approach can be used as an alternative source for generation of calibrated RVF epidemics data in different settings.

  17. Data Systems Dynamic Simulator

    Science.gov (United States)

    Rouff, Christopher; Clark, Melana; Davenport, Bill; Message, Philip

    1993-01-01

    The Data System Dynamic Simulator (DSDS) is a discrete event simulation tool. It was developed for NASA for the specific purpose of evaluating candidate architectures for data systems of the Space Station era. DSDS provides three methods for meeting this requirement. First, the user has access to a library of standard pre-programmed elements. These elements represent tailorable components of NASA data systems and can be connected in any logical manner. Secondly, DSDS supports the development of additional elements. This allows the more sophisticated DSDS user the option of extending the standard element set. Thirdly, DSDS supports the use of data streams simulation. Data streams is the name given to a technique that ignores packet boundaries, but is sensitive to rate changes. Because rate changes are rare compared to packet arrivals in a typical NASA data system, data stream simulations require a fraction of the CPU run time. Additionally, the data stream technique is considerably more accurate than another commonly-used optimization technique.

  18. The seismic cycle at subduction thrusts: 2. Dynamic implications of geodynamic simulations validated with laboratory models

    KAUST Repository

    van Dinther, Y.

    2013-04-01

    The physics governing the seismic cycle at seismically active subduction zones remains poorly understood due to restricted direct observations in time and space. To investigate subduction zone dynamics and associated interplate seismicity, we validate a continuum, visco-elasto-plastic numerical model with a new laboratory approach (Paper 1). The analogous laboratory setup includes a visco-elastic gelatin wedge underthrusted by a rigid plate with defined velocity-weakening and -strengthening regions. Our geodynamic simulation approach includes velocity-weakening friction to spontaneously generate a series of fast frictional instabilities that correspond to analog earthquakes. A match between numerical and laboratory source parameters is obtained when velocity-strengthening is applied in the aseismic regions to stabilize the rupture. Spontaneous evolution of absolute stresses leads to nucleation by coalescence of neighboring patches, mainly occurring at evolving asperities near the seismogenic zone limits. Consequently, a crack-, or occasionally even pulse-like, rupture propagates toward the opposite side of the seismogenic zone by increasing stresses ahead of its rupture front, until it arrests on a barrier. The resulting surface displacements qualitatively agree with geodetic observations and show landward and, from near the downdip limit, upward interseismic motions. These are rebound and reversed coseismically. This slip increases adjacent stresses, which are relaxed postseismically by afterslip and thereby produce persistent seaward motions. The wide range of observed physical phenomena, including back-propagation and repeated slip, and the agreement with laboratory results demonstrate that visco-elasto-plastic geodynamic models with rate-dependent friction form a new tool that can greatly contribute to our understanding of the seismic cycle at subduction zones.

  19. From synchronous to sequential double proton transfer: quantum dynamics simulations for the model porphine.

    Science.gov (United States)

    Accardi, Antonio; Barth, Ingo; Kühn, Oliver; Manz, Jörn

    2010-10-28

    Quantum dynamics simulations of double proton transfer (DPT) in the model porphine, starting from a nonequilibrium initial state, demonstrate that a switch from synchronous (or concerted) to sequential (or stepwise or successive) breaking and making of two bonds is possible. For this proof of principle, we employ the simple model of Smedarchina, Z.; Siebrand, W.; Fernández-Ramos, A. J. Chem. Phys. 2007, 127, 174513, with reasonable definition for the domains D for the reactant R, the product P, the saddle point SP2 which is crossed during synchronous DPT, and two intermediates I = I(1) + I(2) for two alternative routes of sequential DPT. The wavepacket dynamics is analyzed in terms of various properties, from qualitative conclusions based on the patterns of the densities and flux densities, until quantitative results for the time evolutions of the populations or probabilities P(D)(t) of the domains D = R, P, SP2, and I, and the associated net fluxes F(D)(t) as well as the domain-to-domain (DTD) fluxes F(D1,D2) between neighboring domains D1 and D2. Accordingly, the initial synchronous mechanism of the first forward reaction is due to the directions of various momenta, which are imposed on the wavepacket by the L-shaped part of the steep repulsive wall of the potential energy surface (PES), close to the minimum for the reactant. At the same time, these momenta cause initial squeezing followed by rapid dispersion of the representative wavepacket. The switch from the synchronous to sequential mechanism is called indirect, because it is mediated by two effects: First, the wavepacket dispersion; second, relief reflections of the broadened wavepacket from wide regions of the inverse L-shaped steep repulsive wall of the PES close to the minimum for the product, preferably to the domains I = I(1) + I(2) for the sequential DPT during the first back reaction, and also during the second forward reaction, etc. Our analysis also discovers a variety of minor effects, such as

  20. Extraction-Separation Performance and Dynamic Modeling of Orion Test Vehicles with Adams Simulation: 3rd Edition

    Science.gov (United States)

    Varela, Jose G.; Reddy, Satish; Moeller, Enrique; Anderson, Keith

    2017-01-01

    NASA's Orion Capsule Parachute Assembly System (CPAS) Project is now in the qualification phase of testing, and the Adams simulation has continued to evolve to model the complex dynamics experienced during the test article extraction and separation phases of flight. The ability to initiate tests near the upper altitude limit of the Orion parachute deployment envelope requires extractions from the aircraft at 35,000 ft-MSL. Engineering development phase testing of the Parachute Test Vehicle (PTV) carried by the Carriage Platform Separation System (CPSS) at altitude resulted in test support equipment hardware failures due to increased energy caused by higher true airspeeds. As a result, hardware modifications became a necessity requiring ground static testing of the textile components to be conducted and a new ground dynamic test of the extraction system to be devised. Force-displacement curves from static tests were incorporated into the Adams simulations, allowing prediction of loads, velocities and margins encountered during both flight and ground dynamic tests. The Adams simulation was then further refined by fine tuning the damping terms to match the peak loads recorded in the ground dynamic tests. The failure observed in flight testing was successfully replicated in ground testing and true safety margins of the textile components were revealed. A multi-loop energy modulator was then incorporated into the system level Adams simulation model and the effect on improving test margins be properly evaluated leading to high confidence ground verification testing of the final design solution.

  1. Interrelations Between Socio-economic Development and Environmental Quality: a Simulation Integrating System Dynamics Models with GIS

    Institute of Scientific and Technical Information of China (English)

    YU Jie; BIAN Fuling; PETERSON Jim; LI Pingxiang

    2005-01-01

    System dynamics (SD) theory has long been deployed in modeling complex non-linear interrelationships but, so far it has not been common to do the kind of modeling in support of bringing environmental sustainability policies to practice. This is largely because the challenge of including spatial data has not yet been well met. Potential for adoption of SD and GIS methods in combination is exemplified with the results of a decision-support exercise designed for simulation and prediction of the dynamic inter-relationships between socio-economic development and environmental quality for the "Wen, Pi, Du" county in Sichuan province,southwestern China.

  2. Experiences and lessons learned from 30 years of dynamic collector testing, modelling and simulation

    DEFF Research Database (Denmark)

    Perers, Bengt; Kovacs, Peter; Pettersson, Ulrik

    2011-01-01

    Dynamic testing and modeling (in contrast to Steady State line of action) of solar collectors is to prefer in most climates, except for the most extreme locations with clear skies every day. A very important part of dynamic testing and modeling is not only the thermal capacitance correction......, but also the split of the solar radiation absorption modeling, into beam and diffuse and the modeling of the collectors’ incidence angle dependency for both beam and diffuse radiation. These optical features are in most situations more important than the accuracy of the dynamic and thermal loss part...... concerning solar radiation measurements for beam and diffuse including alignment of sensors and test object, that are often not considered, which will be discussed and lessons learned will be given. A misalignment of just a few degrees of the collector test stand or the solar sensors will immediately show up...

  3. Modeling and 3-D Simulation of Biofilm Dynamics in Aqueous Environment

    Science.gov (United States)

    Wang, Qi

    2011-11-01

    We present a complex fluid model for biofilms growing in an aqueous environment. The modeling approach represents a new paradigm to develop models for biofilm-environment interaction that can be used to systematically incorporate refined chemical and physiological mechanisms. Special solutions of the model are presented and analyzed. 3-D numerical simulations in aqueous environment with emphasis on biofilm- ambient fluid interaction will be discussed in detail.

  4. A system dynamics simulation model for sustainable water resources management and agricultural development in the Volta River Basin, Ghana.

    Science.gov (United States)

    Kotir, Julius H; Smith, Carl; Brown, Greg; Marshall, Nadine; Johnstone, Ron

    2016-12-15

    In a rapidly changing water resources system, dynamic models based on the notion of systems thinking can serve as useful analytical tools for scientists and policy-makers to study changes in key system variables over time. In this paper, an integrated system dynamics simulation model was developed using a system dynamics modelling approach to examine the feedback processes and interaction between the population, the water resource, and the agricultural production sub-sectors of the Volta River Basin in West Africa. The objective of the model is to provide a learning tool for policy-makers to improve their understanding of the long-term dynamic behaviour of the basin, and as a decision support tool for exploring plausible policy scenarios necessary for sustainable water resource management and agricultural development. Structural and behavioural pattern tests, and statistical test were used to evaluate and validate the performance of the model. The results showed that the simulated outputs agreed well with the observed reality of the system. A sensitivity analysis also indicated that the model is reliable and robust to uncertainties in the major parameters. Results of the business as usual scenario showed that total population, agricultural, domestic, and industrial water demands will continue to increase over the simulated period. Besides business as usual, three additional policy scenarios were simulated to assess their impact on water demands, crop yield, and net-farm income. These were the development of the water infrastructure (scenario 1), cropland expansion (scenario 2) and dry conditions (scenario 3). The results showed that scenario 1 would provide the maximum benefit to people living in the basin. Overall, the model results could help inform planning and investment decisions within the basin to enhance food security, livelihoods development, socio-economic growth, and sustainable management of natural resources.

  5. Efficient Uplink Modeling for Dynamic System-Level Simulations of Cellular and Mobile Networks

    Directory of Open Access Journals (Sweden)

    Lobinger Andreas

    2010-01-01

    Full Text Available A novel theoretical framework for uplink simulations is proposed. It allows investigations which have to cover a very long (real- time and which at the same time require a certain level of accuracy in terms of radio resource management, quality of service, and mobility. This is of particular importance for simulations of self-organizing networks. For this purpose, conventional system level simulators are not suitable due to slow simulation speeds far beyond real-time. Simpler, snapshot-based tools are lacking the aforementioned accuracy. The runtime improvements are achieved by deriving abstract theoretical models for the MAC layer behavior. The focus in this work is long term evolution, and the most important uplink effects such as fluctuating interference, power control, power limitation, adaptive transmission bandwidth, and control channel limitations are considered. Limitations of the abstract models will be discussed as well. Exemplary results are given at the end to demonstrate the capability of the derived framework.

  6. DynMo: Dynamic Simulation Model for Space Reactor Power Systems

    Science.gov (United States)

    El-Genk, Mohamed; Tournier, Jean-Michel

    2005-02-01

    A Dynamic simulation Model (DynMo) for space reactor power systems is developed using the SIMULINK® platform. DynMo is modular and could be applied to power systems with different types of reactors, energy conversion, and heat pipe radiators. This paper presents a general description of DynMo-TE for a space power system powered by a Sectored Compact Reactor (SCoRe) and that employs off-the-shelf SiGe thermoelectric converters. SCoRe is liquid metal cooled and designed for avoidance of a single point failure. The reactor core is divided into six equal sectors that are neutronically, but not thermal-hydraulically, coupled. To avoid a single point failure in the power system, each reactor sector has its own primary and secondary loops, and each loop is equipped with an electromagnetic (EM) pump. A Power Conversion assembly (PCA) and a Thermoelectric Conversion Assembly (TCA) of the primary and secondary EM pumps thermally couple each pair of a primary and a secondary loop. The secondary loop transports the heat rejected by the PCA and the pumps TCA to a rubidium heat pipes radiator panel. The primary loops transport the thermal power from the reactor sector to the PCAs for supplying a total of 145-152 kWe to the load at 441-452 VDC, depending on the selections of the primary and secondary liquid metal coolants. The primary and secondary coolant combinations investigated are lithium (Li)/Li, Li/sodium (Na), Na-Na, Li/NaK-78 and Na/NaK-78, for which the reactor exit temperature is kept below 1250 K. The results of a startup transient of the system from an initial temperature of 500 K are compared and discussed.

  7. Analysis of L-glutamic acid fermentation by using a dynamic metabolic simulation model of Escherichia coli.

    Science.gov (United States)

    Nishio, Yousuke; Ogishima, Soichi; Ichikawa, Masao; Yamada, Yohei; Usuda, Yoshihiro; Masuda, Tadashi; Tanaka, Hiroshi

    2013-09-22

    Understanding the process of amino acid fermentation as a comprehensive system is a challenging task. Previously, we developed a literature-based dynamic simulation model, which included transcriptional regulation, transcription, translation, and enzymatic reactions related to glycolysis, the pentose phosphate pathway, the tricarboxylic acid (TCA) cycle, and the anaplerotic pathway of Escherichia coli. During simulation, cell growth was defined such as to reproduce the experimental cell growth profile of fed-batch cultivation in jar fermenters. However, to confirm the biological appropriateness of our model, sensitivity analysis and experimental validation were required. We constructed an L-glutamic acid fermentation simulation model by removing sucAB, a gene encoding α-ketoglutarate dehydrogenase. We then performed systematic sensitivity analysis for L-glutamic acid production; the results of this process corresponded with previous experimental data regarding L-glutamic acid fermentation. Furthermore, it allowed us to predicted the possibility that accumulation of 3-phosphoglycerate in the cell would regulate the carbon flux into the TCA cycle and lead to an increase in the yield of L-glutamic acid via fermentation. We validated this hypothesis through a fermentation experiment involving a model L-glutamic acid-production strain, E. coli MG1655 ΔsucA in which the phosphoglycerate kinase gene had been amplified to cause accumulation of 3-phosphoglycerate. The observed increase in L-glutamic acid production verified the biologically meaningful predictive power of our dynamic metabolic simulation model. In this study, dynamic simulation using a literature-based model was shown to be useful for elucidating the precise mechanisms involved in fermentation processes inside the cell. Further exhaustive sensitivity analysis will facilitate identification of novel factors involved in the metabolic regulation of amino acid fermentation.

  8. The assimilation of spectral sensing and the WOFOST model for the dynamic simulation of cadmium accumulation in rice tissues

    Science.gov (United States)

    Wu, Ling; Liu, Xiangnan; Wang, Ping; Zhou, Botian; Liu, Meiling; Li, Xuqing

    2013-12-01

    The accurate detection of heavy metal-induced stress on crop growth is important for food security and agricultural, ecological and environmental protection. Spectral sensing offers an efficient and undamaged observation tool to monitor soil and vegetation contamination. This study proposed a methodology for dynamically estimating the total cadmium (Cd) accumulation in rice tissues by assimilating spectral information into WOFOST (World Food Study) model. Based on the differences among ground hyperspectral data of rice in three experiments fields under different Cd concentration levels, the spectral indices MCARI1, NREP and RH were selected to reflect the rice stress condition and dry matter production of rice. With assimilating these sensitive spectral indices into the WOFOST + PROSPECT + SAIL model to optimize the Cd pollution stress factor fwi, the dynamic dry matter production processes of rice were adjusted. Based on the relation between dry matter production and Cd accumulation, we dynamically simulating the Cd accumulation in rice tissues. The results showed that the method performed well in dynamically estimating the total amount of Cd accumulation in rice tissues with R2 over 85%. This study suggests that the proposed method of integrating the spectral information and the crop growth model could successfully dynamically simulate the Cd accumulation in rice tissues.

  9. A localised subgrid scale model for fluid dynamical simulations in astrophysics II: Application to type Ia supernovae

    CERN Document Server

    Schmidt, W; Hillebrandt, W; Roepke, F K

    2006-01-01

    The dynamics of the explosive burning process is highly sensitive to the flame speed model in numerical simulations of type Ia supernovae. Based upon the hypothesis that the effective flame speed is determined by the unresolved turbulent velocity fluctuations, we employ a new subgrid scale model which includes a localised treatment of the energy transfer through the turbulence cascade in combination with semi-statistical closures for the dissipation and non-local transport of turbulence energy. In addition, subgrid scale buoyancy effects are included. In the limit of negligible energy transfer and transport, the dynamical model reduces to the Sharp-Wheeler relation. According to our findings, the Sharp-Wheeler relation is insuffcient to account for the complicated turbulent dynamics of flames in thermonuclear supernovae. The application of a co-moving grid technique enables us to achieve very high spatial resolution in the burning region. Turbulence is produced mostly at the flame surface and in the interior ...

  10. Smoothing inpatient discharges decreases emergency department congestion: a system dynamics simulation model.

    Science.gov (United States)

    Wong, Hannah J; Wu, Robert C; Caesar, Michael; Abrams, Howard; Morra, Dante

    2010-08-01

    Timely access to emergency patient care is an important quality and efficiency issue. Reduced discharges of inpatients at weekends are a reality to many hospitals and may reduce hospital efficiency and contribute to emergency department (ED) congestion. To evaluate the daily number of ED beds occupied by inpatients after evenly distributing inpatient discharges over the course of the week using a computer simulation model. Simulation modelling study from an academic care hospital in Toronto, Canada. Daily historical data from the general internal medicine (GIM) department between 15 January and 15 December for two years, 2005 and 2006, were used for model building and validation, respectively. There was good agreement between model simulations and historical data for both ED and ward censuses and their respective lengths of stay (LOS), with the greatest difference being +7.8% for GIM ward LOS (model: 9.3 days vs historical: 8.7 days). When discharges were smoothed across the 7 days, the number of ED beds occupied by GIM patients decreased by approximately 27-57% while ED LOS decreased 7-14 hours. The model also demonstrated that patients occupying hospital beds who no longer require acute care have a considerable impact on ED and ward beds. Smoothing out inpatient discharges over the course of a week had a positive effect on decreasing the number of ED beds occupied by inpatients. Despite the particular challenges associated with weekend discharges, simulation experiments suggest that discharges evenly spread across the week may significantly reduce bed requirements and ED LOS.

  11. Modeling and simulation of robot dynamics using transputer-based architectures

    Energy Technology Data Exchange (ETDEWEB)

    Zomaya, A.Y.; Morris, A.S. (Robotics Research Group, Dept. of Control Engineering, Univ. of Sheffield, Mappin Street, Sheffield S1 3JD (GB))

    1990-05-01

    Advanced control strategies require the inclusion of the dynamical model of the robot arm in the control law. However, the dynamics consist of a highly coupled and non-linear set of equations. Thus, this complexity has always presented a major obstacle in real-time dynamic control applications. The computationally efficient solution of this problem will lead to a better comprehension of the key factors effecting robot operations. This work describes a solution of this problem by employing a parallel processing approach. The dynamics are computed by using a semi-customized Newton-Euler formulation. The algorithm is distributed over a highly-coupled multiple instruction multiple-data steram (MIMD) computer architecture.

  12. The Aliso Canyon Natural Gas Leak : Large Eddy Simulations for Modeling Atmospheric Dynamics and Interpretation of Observations.

    Science.gov (United States)

    Prasad, K.; Thorpe, A. K.; Duren, R. M.; Thompson, D. R.; Whetstone, J. R.

    2016-12-01

    The National Institute of Standards and Technology (NIST) has supported the development and demonstration of a measurement capability to accurately locate greenhouse gas sources and measure their flux to the atmosphere over urban domains. However, uncertainties in transport models which form the basis of all top-down approaches can significantly affect our capability to attribute sources and predict their flux to the atmosphere. Reducing uncertainties between bottom-up and top-down models will require high resolution transport models as well as validation and verification of dispersion models over an urban domain. Tracer experiments involving the release of Perfluorocarbon Tracers (PFTs) at known flow rates offer the best approach for validating dispersion / transport models. However, tracer experiments are limited by cost, ability to make continuous measurements, and environmental concerns. Natural tracer experiments, such as the leak from the Aliso Canyon underground storage facility offers a unique opportunity to improve and validate high resolution transport models, test leak hypothesis, and to estimate the amount of methane released.High spatial resolution (10 m) Large Eddy Simulations (LES) coupled with WRF atmospheric transport models were performed to simulate the dynamics of the Aliso Canyon methane plume and to quantify the source. High resolution forward simulation results were combined with aircraft and tower based in-situ measurements as well as data from NASA airborne imaging spectrometers. Comparison of simulation results with measurement data demonstrate the capability of the LES models to accurately model transport and dispersion of methane plumes over urban domains.

  13. A Dynamic Subgrid Scale Model for Large Eddy Simulations Based on the Mori-Zwanzig Formalism

    CERN Document Server

    Parish, Eric J

    2016-01-01

    The development of reduced models for complex systems that lack scale separation remains one of the principal challenges in computational physics. The optimal prediction framework of Chorin et al., which is a reformulation of the Mori-Zwanzig (M-Z) formalism of non-equilibrium statistical mechanics, provides a methodology for the development of mathematically-derived reduced models of dynamical systems. Several promising models have emerged from the optimal prediction community and have found application in molecular dynamics and turbulent flows. In this work, a novel M-Z-based closure model that addresses some of the deficiencies of existing methods is developed. The model is constructed by exploiting similarities between two levels of coarse-graining via the Germano identity of fluid mechanics and by assuming that memory effects have a finite temporal support. The appeal of the proposed model, which will be referred to as the `dynamic-$\\tau$' model, is that it is parameter-free and has a structural form imp...

  14. Improvements of a Dynamic Global Vegetation Model and Simulations of Carbon and Water at an Upland-Oak Forest

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    The interest in the development and improvement of dynamic global vegetation models (DGVMs), which have the potential to simulate fluxes of carbon, water and nitrogen, along with changes in the vegetation dynamics, within an integrated system, has been increasing. In this paper, some numerical schemes and a higher resolution soil texture dataset were employed to improve the Sheffield Dynamic Global Vegetation Model (SDGVM). Using eddy covariance-based measurements, we then tested the standard version of the SDGVM and the modified version of the SDGVM. Detailed observations of daily carbon and water fluxes made at the upland oak forest on the Walker Branch Watershed in Tennessee, USA offered a unique opportunity for these comparisons. The results revealed that the modified version of the SDGVM did a reasonable job of simulating the carbon and water flux and the variation of soil water content (SWC). However, at the end of the growing season, it failed to simulate the effect of the limitations on the soil respiration dynamics and as a result underestimated this respiration. It was also noted that the modified version overestimated the increase in the SWC following summer rainfall, which was attributed to an inadequate representation of the ground water and thermal cycle.

  15. Evaluation of rainfall simulations over West Africa in dynamically downscaled CMIP5 global circulation models

    Science.gov (United States)

    Akinsanola, A. A.; Ajayi, V. O.; Adejare, A. T.; Adeyeri, O. E.; Gbode, I. E.; Ogunjobi, K. O.; Nikulin, G.; Abolude, A. T.

    2017-03-01

    This study presents evaluation of the ability of Rossby Centre Regional Climate Model (RCA4) driven by nine global circulation models (GCMs), to skilfully reproduce the key features of rainfall climatology over West Africa for the period of 1980-2005. The seasonal climatology and annual cycle of the RCA4 simulations were assessed over three homogenous subregions of West Africa (Guinea coast, Savannah, and Sahel) and evaluated using observed precipitation data from the Global Precipitation Climatology Project (GPCP). Furthermore, the model output was evaluated using a wide range of statistical measures. The interseasonal and interannual variability of the RCA4 were further assessed over the subregions and the whole of the West Africa domain. Results indicate that the RCA4 captures the spatial and interseasonal rainfall pattern adequately but exhibits a weak performance over the Guinea coast. Findings from the interannual rainfall variability indicate that the model performance is better over the larger West Africa domain than the subregions. The largest difference across the RCA4 simulated annual rainfall was found in the Sahel. Result from the Mann-Kendall test showed no significant trend for the 1980-2005 period in annual rainfall either in GPCP observation data or in the model simulations over West Africa. In many aspects, the RCA4 simulation driven by the HadGEM2-ES perform best over the region. The use of the multimodel ensemble mean has resulted to the improved representation of rainfall characteristics over the study domain.

  16. SCENARIOS SIMULATION OF COUPLING SYSTEM BETWEEN URBANIZATION AND ECO-ENVIRONMENT IN JIANGSU PROVINCE BASED ON SYSTEM DYNAMICS MODEL

    Institute of Scientific and Technical Information of China (English)

    LIU Yao-bin; LI Ren-dong; LI Chun-hua

    2005-01-01

    By means of ISM (Interpretative Structural Modeling) and SD (System Dynamics) methods, this paper made a system dynamics model of urbanization and eco-environment coupling in Jiangsu Province according to the implication and PSR (Pressure State Response) framework of urbanization and eeo-environment coupling. Moreover, five typical scenarios during 2000-2015 have been simulated and analyzed based on the time serial statistical data during 1990-2003 in Jiangsu, which indicates: firstly, there are significant differences between the results and the scenarios,and the five coupling models all have comparative advantages and drawbacks; secondly, in terms of the characteristics and regional development disparities of Jiangsu and the general rule of world urbanization process, this paper reveals that only when either population urbanization model or social urbanization model to be correspondingly adopted, the sustainable development among population, economy, urbanization and eeo-environment can be realized.

  17. Simulation modeling of carcinogenesis.

    Science.gov (United States)

    Ellwein, L B; Cohen, S M

    1992-03-01

    A discrete-time simulation model of carcinogenesis is described mathematically using recursive relationships between time-varying model variables. The dynamics of cellular behavior is represented within a biological framework that encompasses two irreversible and heritable genetic changes. Empirical data and biological supposition dealing with both control and experimental animal groups are used together to establish values for model input variables. The estimation of these variables is integral to the simulation process as described in step-by-step detail. Hepatocarcinogenesis in male F344 rats provides the basis for seven modeling scenarios which illustrate the complexity of relationships among cell proliferation, genotoxicity, and tumor risk.

  18. LES And URANS simulations of the swirling flow in a dynamic model of a uniflow-scavenged cylinder

    DEFF Research Database (Denmark)

    Hemmingsen, Casper Schytte; Ingvorsen, Kristian Mark; Mayer, Stefan;

    2016-01-01

    The turbulent swirling flow in a uniflow-scavenged two-stroke engine cylinder is investigated using computational fluid dynamics. The investigation is based on the flow in a scale model with a moving piston. Two numerical approaches are tested; a large eddy simulation (LES) approach with the wall......-adaptive local eddy-viscosity (WALE) model and a Reynolds-Averaged Navier-Stokes approach using the k−ω Shear-Stress Transport model. Combustion and compression are neglected. The simulations are verified by a sensitivity study and the performance of the turbulence models are evaluated by comparison...... with superimposed swirl. The turbulence models predict several flow reversals in the vortex breakdown region through the scavenge process. Flow separations in the scavenge ports lead to a secondary axial flow, in the separated region. The secondary flow exits in the top of the scavenge ports, resulting in large...

  19. Modeling of tensile testing on perfect and defective graphenylene nanotubes using molecular dynamics simulations

    Science.gov (United States)

    Rouhi, Saeed

    2017-08-01

    Molecular dynamics simulations are employed here to study the mechanical properties of graphenylene nanotubes (NTs). The effects of different geometrical parameters, such as NT length and diameter, on the behavior of graphenylene NTs under tensile testing are investigated. Moreover, the tensile test is simulated at several temperatures, to obtain the stress-strain curves of both armchair and zigzag graphenylene NTs. It is shown that graphenylene NTs with larger diameter possess larger elastic moduli. The elastic modulus of graphenylene NTs is about one half that of carbon NTs. However, the maximum tolerable stress and strain of the graphenylene NTs decreases with increasing NT diameter. Investigating the effect of vacancy defects on the elastic properties of the graphenylene NTs, it is shown that Young’s modulus of armchair and zigzag graphenylene NTs decreases nonlinearly with increasing defect percentages.

  20. Modelling and Simulation Methodology for Dynamic Resources Assignment System in Container Terminal

    Directory of Open Access Journals (Sweden)

    Lu Bo

    2016-10-01

    Full Text Available As the competition among international container terminals has become increasingly fierce, every port is striving to maintain the competitive edge and provide satisfactory services to port users. By virtue of information technology enhancement, many efforts to raise port competitiveness through an advanced operation system are actively being made, and judging from the viewpoint of investment effect, these efforts are more preferable than infrastructure expansion and additional equipment acquisition. Based on simulation, this study has tried to prove that RFID-based real-time location system (RTLS data collection and dynamic operation of transfer equipment brings a positive effect on the productivity improvement and resource utilization enhancement. Moreover, this study on the demand for the real-time data for container terminal operation have been made, and operation processes have been redesigned along with the collection of related data, and based on them, simulations have been conducted. As a result of them, much higher productivity improvement could be expected.

  1. DYNAMICS MODEL AND SIMULATION OF FLAT VALVE SYSTEM OF INTERNAL COMBUSTION WATER PUMP

    Institute of Scientific and Technical Information of China (English)

    Zhang Hongxin; Zhang Tiezhu; Wang Yushun; Zhao Hong; Huo Wei

    2005-01-01

    The dynamics differential equations are constructed, and the initial conditions are also given. Simulation shows the following conclusions: The water pressure in cylinder has great instantaneous pulsation and phase step when outlet valve or inlet valve opens, but is more gently in other time; The volume efficiency is influenced by the output pressure slightly, and decreases as the working rotational speed increases; When the inherent frequency of the valves is integer multiple of the working frequency, the volume efficiency of system will decrease evidently.

  2. Molecular dynamics simulation of benzene

    Science.gov (United States)

    Trumpakaj, Zygmunt; Linde, Bogumił B. J.

    2016-03-01

    Intermolecular potentials and a few models of intermolecular interaction in liquid benzene are tested by Molecular Dynamics (MD) simulations. The repulsive part of the Lennard-Jones 12-6 (LJ 12-6) potential is too hard, which yields incorrect results. The exp-6 potential with a too hard repulsive term is also often used. Therefore, we took an expa-6 potential with a small Gaussian correction plus electrostatic interactions. This allows to modify the curvature of the potential. The MD simulations are carried out in the temperature range 280-352 K under normal pressure and at experimental density. The Rayleigh scattering of depolarized light is used for comparison. The results of MD simulations are comparable with the experimental values.

  3. A molecular-dynamics simulation study of diffusion of a single model carbonic chain on a graphite (001) surface.

    Science.gov (United States)

    Yang, Hua; Lu, Zhong-Yuan; Li, Ze-Sheng; Sun, Chia-Chung

    2006-03-01

    Molecular-dynamics simulations have been used to study the diffusion of a short single model carbonic chain on the graphite (001) surface. The calculated diffusion coefficient (D) first increases, then decreases with increasing chain length (N). This abnormal behavior is similar to polymer lateral diffusion at the solid-liquid interface. Furthermore, we have studied the relation between the mean-square gyration radius and N. [Figure: see text].

  4. Molecular dynamics simulations of cyclosporin A: The crystal structure and dynamic modelling of a structure in apolar solution based on NMR data

    Science.gov (United States)

    Lautz, J.; Kessler, H.; Kaptein, R.; van Gunsteren, W. F.

    1987-10-01

    The conformation of the immunosuppressive drug cyclosporin A (CPA), both in apolar solution and in crystalline state, has been studied by computer simulation techniques. Three molecular dynamics (MD) simulations have been performed: one modelling the crystal structure and two modelling the structure in apolar solution, using a restrained MD approach in which data from nuclear magnetic resonance (NMR) and infrared (IR) spectroscopy are taken into account. The simulation of the crystalline state (MDC) concerns a system of 4 unit cells containing 16 cyclosporin A molecules and 22 water molecules, which is simulated using crystalline periodic boundary conditions. The simulations modelling the apolar solvent conformation (MDS) concern one isolated cyclosporin A molecule. In these simulations an extra term in the interatomic potential function is used, which forces the molecule to satisfy a set of 57 atom-atom distance constraints originating from nuclear Overhauser effects (NOEs) obtained from NMR spectroscopy and one distance constraint deduced from IR spectroscopy. From a comparison of the results of the crystal simulation to those of the X-ray experiment in terms of structure, atomic fluctuations, hydrogen bond pattern, etc., it is concluded that the force field that is used yields an adequate representation of crystalline cyclosporin A. Secondly, it is shown that the dynamic modelling technique that is used to obtain a structure in a polar solution from NMR distance information works well. Starting from initial conformations which have a root mean square difference of 0.14 nm both distance restrained MD simulations converge to the same final solution structure. A comparison of the crystal structure of cyclosporin A and the one in apolar solution shows that there are significant differences. The overall difference in atomic positions is 0.09 nm for the Cx atoms and 0.17 nm for all atoms. In apolar solution, the molecule is slightly more bent and the side chains of 1

  5. Integration of Linear Dynamic Emission and Climate Models with Air Traffic Simulations

    Science.gov (United States)

    Sridhar, Banavar; Ng, Hok K.; Chen, Neil Y.

    2012-01-01

    Future air traffic management systems are required to balance the conflicting objectives of maximizing safety and efficiency of traffic flows while minimizing the climate impact of aviation emissions and contrails. Integrating emission and climate models together with air traffic simulations improve the understanding of the complex interaction between the physical climate system, carbon and other greenhouse gas emissions and aviation activity. This paper integrates a national-level air traffic simulation and optimization capability with simple climate models and carbon cycle models, and climate metrics to assess the impact of aviation on climate. The capability can be used to make trade-offs between extra fuel cost and reduction in global surface temperature change. The parameters in the simulation can be used to evaluate the effect of various uncertainties in emission models and contrails and the impact of different decision horizons. Alternatively, the optimization results from the simulation can be used as inputs to other tools that monetize global climate impacts like the FAA s Aviation Environmental Portfolio Management Tool for Impacts.

  6. Calibration and validation of a spar-type floating offshore wind turbine model using the FAST dynamic simulation tool

    Science.gov (United States)

    Browning, J. R.; Jonkman, J.; Robertson, A.; Goupee, A. J.

    2014-12-01

    High-quality computer simulations are required when designing floating wind turbines because of the complex dynamic responses that are inherent with a high number of degrees of freedom and variable metocean conditions. In 2007, the FAST wind turbine simulation tool, developed and maintained by the U.S. Department of Energy's (DOE's) National Renewable Energy Laboratory (NREL), was expanded to include capabilities that are suitable for modeling floating offshore wind turbines. In an effort to validate FAST and other offshore wind energy modeling tools, DOE funded the DeepCwind project that tested three prototype floating wind turbines at 1/50th scale in a wave basin, including a semisubmersible, a tension-leg platform, and a spar buoy. This paper describes the use of the results of the spar wave basin tests to calibrate and validate the FAST offshore floating simulation tool, and presents some initial results of simulated dynamic responses of the spar to several combinations of wind and sea states. Wave basin tests with the spar attached to a scale model of the NREL 5-megawatt reference wind turbine were performed at the Maritime Research Institute Netherlands under the DeepCwind project. This project included free-decay tests, tests with steady or turbulent wind and still water (both periodic and irregular waves with no wind), and combined wind/wave tests. The resulting data from the 1/50th model was scaled using Froude scaling to full size and used to calibrate and validate a full-size simulated model in FAST. Results of the model calibration and validation include successes, subtleties, and limitations of both wave basin testing and FAST modeling capabilities.

  7. Comparison of N and C dynamics in two Norway spruce stands using a process oriented simulation model

    DEFF Research Database (Denmark)

    Eckersten, H.; Beier, C.

    1998-01-01

    ) was located in south-west Sweden (Skogaby) growing on a loamy sand soil. The old stand (70 years old) was growing on a sandy soil in western Denmark (Klosterhede). Differences in specific rates of processes between the two sites were estimated in terms of parameter values derived by calibration of the model......Nitrogen and carbon dynamics of two Norway spruce stands were compared using a dynamic soil-plant simulation model (SOILN). The objectives were to evaluate differences in properties between the two stands and to explore the consequences on C and N dynamics. The young stand (25 years old...... whereas growth was more similar. The soil carbon balance was positive and soil CIN ratio increased for the young stand. For the old stand the soil carbon balance was negative and the C/N ratio decreased. The soil mineral N levels were much lower in the younger stand which was explained by a higher plant...

  8. Modelling and simulation of the dynamic performance of a natural-gas turbine flowmeter

    Energy Technology Data Exchange (ETDEWEB)

    Lopez-Gonzalez, L.M. [Escuela Tecnica Superior de Ingenieria Industrial, Universidad de La Rioja, C/Luis de Ulloa, 20, E-26004 Logrono (La Rioja) (Spain); Sala, J.M.; Gonzalez-Bustamante, J.A. [Escuela Superior de Ingenieros Industriales de Bilbao, Universidad del Pais Vasco, Alameda de Urquijo, s/n 48013 Bilbao (Bizkaia) (Spain); Miguez, J.L. [Universidad de Vigo, Escuela Tecnica Superior de Ingenieros Industriales, C/Lagoas-Marcosende, s/n 36200 Vigo (Pontevedra) (Spain)

    2006-11-15

    Installations involving fluids often present problems in terms of the dynamic performances of their different parts. These problems can be analysed and dealt with at the design stage. This means that both the technologists who design the thermohydraulic process and those who carry out the regulation and control must be involved in the process from the early stages of the design. In this study, a dynamic model of the behaviour of a gas flowmeter has been developed, based on the laws of conservation of mass, linear momentum, energy and angular momentum. The model has been computerised via a software module. As there is no information available with which to compare the model's behaviour, a continuous rating validation has been carried out, using a comparison with the actual calibration curve of the flowmeter. The results obtained are satisfactory. (author)

  9. Model HULIS compounds in nanoaerosol clusters – investigations of surface tension and aggregate formation using molecular dynamics simulations

    Directory of Open Access Journals (Sweden)

    T. Hede

    2011-07-01

    Full Text Available Cloud condensation nuclei act as cores for water vapour condensation, and their composition and chemical properties may enhance or depress the ability for droplet growth. In this study we use molecular dynamics simulations to show that model humic-like substances (HULIS in systems containing 10 000 water molecules mimic experimental data well referring to reduction of surface tension. The model HULIS compounds investigated in this study are cis-pinonic acid (CPA, pinic acid (PAD and pinonaldehyde (PAL. The structural properties examined show the ability for the model HULIS compounds to aggregate inside the nanoaerosol clusters.

  10. Synthesizing system dynamics and geographic information systems in a new method to model and simulate environmental systems

    Energy Technology Data Exchange (ETDEWEB)

    Gharib, Sameh

    2008-07-01

    A new method to synthesize system dynamics (SD) with geographic information systems (GIS) is presented in this research. This new method employs the Object Oriented Paradigm (OOP) as a common platform for the integration process. Recently, GIS software such as ArcGIS has become fully Object-Oriented software, providing the ArcObjects developer kit as a collection of (COM-compliant) objects that can be linked/embedded within other O O software. Vensim software is an Object-Based simulation environment that can be used to build simulation models that may be linked to other applications through its dynamic link library (DLL). We developed a new application, referred to as SDGIS Application, using Microsoft Visual Basic to tightly couple the SD model components with their counterparts in the GIS model (i.e., stocks and flows with the associated geo-referenced features). Initially, the GIS model provides the spatial information to the SD model. The SD model, through simulation, identifies the changes in the spatial features over time and communicates them back to the GIS model. These changes in space in turn impact the decisions taken by the user. Thus, processes can be modelled in time and space in an integrated way while capturing underlying accumulation process, the feedbacks, and nonlinearities. The underlying approach, resulting in creation of the SDGIS application, provides a much-needed capability to model spatially distributed, dynamic feedback processes in time and space, while facilitating an understanding of the interactions between different components within the system. The main strength of this approach is the two-way simultaneous exchange of data between the SD and GIS, providing feedback in time and space. The technique used to build the SDGIS application is different than existing techniques for dynamic modelling such as Cellular Automata; Agent-Based simulation and GIS Model-Builder, and addresses most of the limitations present in these techniques

  11. Molecular dynamics simulation of protein adsorption at fluid interfaces: a comparison of all-atom and coarse-grained models.

    Science.gov (United States)

    Euston, Stephen R

    2010-10-11

    The adsorption of LTP at the decane-water interface was modeled using all-atom and coarse-grained (CG) molecular dynamics simulations. The CG model (300 ns simulation, 1200 ns scaled time) generates equilibrium adsorbed conformations in about 12 h, whereas the equivalent 1200 ns simulation would take about 300 days for the all-atom model. In both models the LTP molecule adsorbs with α-helical regions parallel to the interface with an average tilt angle normal to the interface of 73° for the all-atom model and 62° for the CG model. In the all-atom model, the secondary structure of the LTP is conserved upon adsorption. A considerable proportion of the N-terminal loop of LTP can be found in the decane phase for the all-atom model, whereas in the CG model the protein only penetrates as far as the mixed water-decane interfacial region. This difference may arise due to the different schemes used to parametrize force field parameters in the two models.

  12. [Non-linear System Dynamics Simulation Modeling of Adolescent Obesity: Using Korea Youth Risk Behavior Web-based Survey].

    Science.gov (United States)

    Lee, Hanna; Park, Eun Suk; Yu, Jae Kook; Yun, Eun Kyoung

    2015-10-01

    The purpose of this study was to develop a system dynamics model for adolescent obesity in Korea that could be used for obesity policy analysis. On the basis of the casual loop diagram, a model was developed by converting to stock and flow diagram. The Vensim DSS 5.0 program was used in the model development. We simulated method of moments to the calibration of this model with data from The Korea Youth Risk Behavior Web-based Survey 2005 to 2013. We ran the scenario simulation. This model can be used to understand the current adolescent obesity rate, predict the future obesity rate, and be utilized as a tool for controlling the risk factors. The results of the model simulation match well with the data. It was identified that a proper model, able to predict obesity probability, was established. These results of stock and flow diagram modeling in adolescent obesity can be helpful in development of obesity by policy planners and other stakeholders to better anticipate the multiple effects of interventions in both the short and the long term. In the future we suggest the development of an expanded model based on this adolescent obesity model.

  13. Using a dynamic point-source percolation model to simulate bubble growth.

    Energy Technology Data Exchange (ETDEWEB)

    Zimmerman, Jonathan A.; Zeigler, David A.; Cowgill, Donald F.

    2004-05-01

    Accurate modeling of nucleation, growth and clustering of helium bubbles within metal tritide alloys is of high scientific and technological importance. Of interest is the ability to predict both the distribution of these bubbles and the manner in which these bubbles interact at a critical concentration of helium-to-metal atoms to produce an accelerated release of helium gas. One technique that has been used in the past to model these materials, and again revisited in this research, is percolation theory. Previous efforts have used classical percolation theory to qualitatively and quantitatively model the behavior of interstitial helium atoms in a metal tritide lattice; however, higher fidelity models are needed to predict the distribution of helium bubbles and include features that capture the underlying physical mechanisms present in these materials. In this work, we enhance classical percolation theory by developing the dynamic point-source percolation model. This model alters the traditionally binary character of site occupation probabilities by enabling them to vary depending on proximity to existing occupied sites, i.e. nucleated bubbles. This revised model produces characteristics for one and two dimensional systems that are extremely comparable with measurements from three dimensional physical samples. Future directions for continued development of the dynamic model are also outlined.

  14. Real-time dynamics and proposal for feasible experiments of lattice gauge-Higgs model simulated by cold atoms

    Science.gov (United States)

    Kuno, Yoshihito; Kasamatsu, Kenichi; Takahashi, Yoshiro; Ichinose, Ikuo; Matsui, Tetsuo

    2015-06-01

    Lattice gauge theory has provided a crucial non-perturbative method in studying canonical models in high-energy physics such as quantum chromodynamics. Among other models of lattice gauge theory, the lattice gauge-Higgs model is a quite important one because it describes a wide variety of phenomena/models related to the Anderson-Higgs mechanism, such as superconductivity, the standard model of particle physics, and the inflation process of the early Universe. In this paper, we first show that atomic description of the lattice gauge model allows us to explore real-time dynamics of the gauge variables by using the Gross-Pitaevskii equations. Numerical simulations of the time development of an electric flux reveal some interesting characteristics of the dynamic aspect of the model and determine its phase diagram. Next, to realize a quantum simulator of the U(1) lattice gauge-Higgs model on an optical lattice filled by cold atoms, we propose two feasible methods: (i) Wannier states in the excited bands and (ii) dipolar atoms in a multilayer optical lattice. We pay attention to the constraint of Gauss's law and avoid nonlocal gauge interactions.

  15. Mesoscopic Modeling and Simulation of the Dynamic Tensile Behavior of Concrete

    DEFF Research Database (Denmark)

    Pedersen, Ronnie; Simone, A.; Sluys, L. J.

    2013-01-01

    We present a two-dimensional mesoscopic finite element model for simulating the rate- and moisture-dependent material behavior of concrete. The idealized mesostructure consists of aggregate grains surrounded by an interfacial transition zone embedded in the bulk material. We examine the influence...... is significantly different. The results indicate that the loading rate has a stronger influence than the saturation level on fracture processes and global strength....... of the most significant constitutive model parameters on global and local response. Different distributions and shapes of the aggregate grains are tested. Three model parameter sets, corresponding to different moisture conditions, are employed in the analysis of two specimens in which the applied loading rate...

  16. A Simulation Study Comparing Epidemic Dynamics on Exponential Random Graph and Edge-Triangle Configuration Type Contact Network Models.

    Directory of Open Access Journals (Sweden)

    David A Rolls

    Full Text Available We compare two broad types of empirically grounded random network models in terms of their abilities to capture both network features and simulated Susceptible-Infected-Recovered (SIR epidemic dynamics. The types of network models are exponential random graph models (ERGMs and extensions of the configuration model. We use three kinds of empirical contact networks, chosen to provide both variety and realistic patterns of human contact: a highly clustered network, a bipartite network and a snowball sampled network of a "hidden population". In the case of the snowball sampled network we present a novel method for fitting an edge-triangle model. In our results, ERGMs consistently capture clustering as well or better than configuration-type models, but the latter models better capture the node degree distribution. Despite the additional computational requirements to fit ERGMs to empirical networks, the use of ERGMs provides only a slight improvement in the ability of the models to recreate epidemic features of the empirical network in simulated SIR epidemics. Generally, SIR epidemic results from using configuration-type models fall between those from a random network model (i.e., an Erdős-Rényi model and an ERGM. The addition of subgraphs of size four to edge-triangle type models does improve agreement with the empirical network for smaller densities in clustered networks. Additional subgraphs do not make a noticeable difference in our example, although we would expect the ability to model cliques to be helpful for contact networks exhibiting household structure.

  17. Post-Newtonian dynamical modeling of supermassive black holes in galactic-scale simulations

    CERN Document Server

    Rantala, Antti; Johansson, Peter H; Naab, Thorsten; Lahén, Natalia; Sawala, Till

    2016-01-01

    We present KETJU, a new extension of GADGET-3 based on algorithmic chain regularization. The key feature of the code is the inclusion of regularized regions around every supermassive black hole (SMBH). This allows for simultaneously following global galactic-scale dynamical and astrophysical processes, while solving the dynamics of SMBHs, SMBH binaries and surrounding stellar systems at sub-parsec scales. The KETJU code includes Post-Newtonian terms in the equations of motions of the SMBHs which enables a new SMBH merger criterion based on the gravitational wave coalescence timescale pushing the merger separation of SMBHs down to $\\sim 0.005 \\ \\rm pc$. We test the performance of our code by comparison to NBODY7 and rVINE. We set up dynamically stable multi-component merger progenitor galaxies to study the SMBH binary evolution during galaxy mergers. In our simulation sample the SMBH binaries do not suffer from the final-parsec problem, which we attribute to the triaxiality of the merger remnants. For bulge-on...

  18. A dynamic model of oceanic sulfur (DMOS) applied to the Sargasso Sea: Simulating the dimethylsulfide (DMS) summer paradox

    Science.gov (United States)

    Vallina, S. M.; Simó, R.; Anderson, T. R.; Gabric, A.; Cropp, R.; Pacheco, J. M.

    2008-03-01

    A new one-dimensional model of DMSP/DMS dynamics (DMOS) is developed and applied to the Sargasso Sea in order to explain what drives the observed dimethylsulfide (DMS) summer paradox: a summer DMS concentration maximum concurrent with a minimum in the biomass of phytoplankton, the producers of the DMS precursor dimethylsulfoniopropionate (DMSP). Several mechanisms have been postulated to explain this mismatch: a succession in phytoplankton species composition towards higher relative abundances of DMSP producers in summer; inhibition of bacterial DMS consumption by ultraviolet radiation (UVR); and direct DMS production by phytoplankton due to UVR-induced oxidative stress. None of these hypothetical mechanisms, except for the first one, has been tested with a dynamic model. We have coupled a new sulfur cycle model that incorporates the latest knowledge on DMSP/DMS dynamics to a preexisting nitrogen/carbon-based ecological model that explicitly simulates the microbial-loop. This allows the role of bacteria in DMS production and consumption to be represented and quantified. The main improvements of DMOS with respect to previous DMSP/DMS models are the explicit inclusion of: solar-radiation inhibition of bacterial sulfur uptakes; DMS exudation by phytoplankton caused by solar-radiation-induced stress; and uptake of dissolved DMSP by phytoplankton. We have conducted a series of modeling experiments where some of the DMOS sulfur paths are turned "off" or "on," and the results on chlorophyll-a, bacteria, DMS, and DMSP (particulate and dissolved) concentrations have been compared with climatological data of these same variables. The simulated rate of sulfur cycling processes are also compared with the scarce data available from previous works. All processes seem to play a role in driving DMS seasonality. Among them, however, solar-radiation-induced DMS exudation by phytoplankton stands out as the process without which the model is unable to produce realistic DMS simulations

  19. Modelling and Simulation of Fuel Cell Dynamics for Electrical Energy Usage of Hercules Airplanes

    Directory of Open Access Journals (Sweden)

    Hamid Radmanesh

    2014-01-01

    Full Text Available Dynamics of proton exchange membrane fuel cells (PEMFC with hydrogen storage system for generating part of Hercules airplanes electrical energy is presented. Feasibility of using fuel cell (FC for this airplane is evaluated by means of simulations. Temperature change and dual layer capacity effect are considered in all simulations. Using a three-level 3-phase inverter, FC’s output voltage is connected to the essential bus of the airplane. Moreover, it is possible to connect FC’s output voltage to airplane DC bus alternatively. PID controller is presented to control flow of hydrogen and oxygen to FC and improve transient and steady state responses of the output voltage to load disturbances. FC’s output voltage is regulated via an ultracapacitor. Simulations are carried out via MATLAB/SIMULINK and results show that the load tracking and output voltage regulation are acceptable. The proposed system utilizes an electrolyser to generate hydrogen and a tank for storage. Therefore, there is no need for batteries. Moreover, the generated oxygen could be used in other applications in airplane.

  20. Modeling of annexin A2-Membrane interactions by molecular dynamics simulations.

    Science.gov (United States)

    Hakobyan, Davit; Gerke, Volker; Heuer, Andreas

    2017-01-01

    The annexins are a family of Ca2+-regulated phospholipid binding proteins that are involved in membrane domain organization and membrane trafficking. Although they are widely studied and crystal structures are available for several soluble annexins their mode of membrane association has never been studied at the molecular level. Here we obtained molecular information on the annexin-membrane interaction that could serve as paradigm for the peripheral membrane association of cytosolic proteins by Molecular Dynamics simulations. We analyzed systems containing the monomeric annexin A2 (AnxA2), a membrane with negatively charged phosphatidylserine (POPS) lipids as well as Ca2+ ions. On the atomic level we identify the AnxA2 orientations and the respective residues which display the strongest interaction with Ca2+ ions and the membrane. The simulation results fully agree with earlier experimental findings concerning the positioning of bound Ca2+ ions. Furthermore, we identify for the first time a significant interaction between lysine residues of the protein and POPS lipids that occurs independently of Ca2+ suggesting that AnxA2-membrane interactions can also occur in a low Ca2+ environment. Finally, by varying Ca2+ concentrations and lipid composition in our simulations we observe a calcium-induced negative curvature of the membrane as well as an AnxA2-induced lipid ordering.

  1. Modelling and simulation of fuel cell dynamics for electrical energy usage of Hercules airplanes.

    Science.gov (United States)

    Radmanesh, Hamid; Heidari Yazdi, Seyed Saeid; Gharehpetian, G B; Fathi, S H

    2014-01-01

    Dynamics of proton exchange membrane fuel cells (PEMFC) with hydrogen storage system for generating part of Hercules airplanes electrical energy is presented. Feasibility of using fuel cell (FC) for this airplane is evaluated by means of simulations. Temperature change and dual layer capacity effect are considered in all simulations. Using a three-level 3-phase inverter, FC's output voltage is connected to the essential bus of the airplane. Moreover, it is possible to connect FC's output voltage to airplane DC bus alternatively. PID controller is presented to control flow of hydrogen and oxygen to FC and improve transient and steady state responses of the output voltage to load disturbances. FC's output voltage is regulated via an ultracapacitor. Simulations are carried out via MATLAB/SIMULINK and results show that the load tracking and output voltage regulation are acceptable. The proposed system utilizes an electrolyser to generate hydrogen and a tank for storage. Therefore, there is no need for batteries. Moreover, the generated oxygen could be used in other applications in airplane.

  2. Extraction-Separation Performance and Dynamic Modeling of Orion Test Vehicles with Adams Simulation: 2nd Edition

    Science.gov (United States)

    Fraire, Usbaldo, Jr.; Anderson, Keith; Varela, Jose G.; Bernatovich, Michael A.

    2015-01-01

    NASA's Orion Capsule Parachute Assembly System (CPAS) project has advanced into the third generation of its parachute test campaign and requires technically comprehensive modeling capabilities to simulate multi-body dynamics (MBD) of test articles released from a C-17. Safely extracting a 30,000 lbm mated test article from a C-17 and performing stable mid-air separation maneuvers requires an understanding of the interaction between elements in the test configuration and how they are influenced by extraction parachute performance, aircraft dynamics, aerodynamics, separation dynamics, and kinetic energy experienced by the system. During the real-time extraction and deployment sequences, these influences can be highly unsteady and difficult to bound. An avionics logic window based on time, pitch, and pitch rate is used to account for these effects and target a favorable separation state in real time. The Adams simulation has been employed to fine-tune this window, as well as predict and reconstruct the coupled dynamics of the Parachute Test Vehicle (PTV) and Cradle Platform Separation System (CPSS) from aircraft extraction through the mid-air separation event. The test-technique for the extraction of CPAS test articles has evolved with increased complexity and requires new modeling concepts to ensure the test article is delivered to a stable test condition for the programmer phase. Prompted by unexpected dynamics and hardware malfunctions in drop tests, these modeling improvements provide a more accurate loads prediction by incorporating a spring-damper line-model derived from the material properties. The qualification phase of CPAS testing is on the horizon and modeling increasingly complex test-techniques with Adams is vital to successfully qualify the Orion parachute system for human spaceflight.

  3. Molecular dynamics simulations of the dynamic and energetic properties of alkali and halide ions using water-model-specific ion parameters.

    Science.gov (United States)

    Joung, In Suk; Cheatham, Thomas E

    2009-10-01

    The dynamic and energetic properties of the alkali and halide ions were calculated using molecular dynamics (MD) and free energy simulations with various different water and ion force fields including our recently developed water-model-specific ion parameters. The properties calculated were activity coefficients, diffusion coefficients, residence times of atomic pairs, association constants, and solubility. Through calculation of these properties, we can assess the validity and range of applicability of the simple pair potential models and better understand their limitations. Due to extreme computational demands, the activity coefficients were only calculated for a subset of the models. The results qualitatively agree with experiment. Calculated diffusion coefficients and residence times between cation-anion, water-cation, and water-anion showed differences depending on the choice of water and ion force field used. The calculated solubilities of the alkali-halide salts were generally lower than the true solubility of the salts. However, for both the TIP4P(EW) and SPC/E water-model-specific ion parameters, solubility was reasonably well-reproduced. Finally, the correlations among the various properties led to the following conclusions: (1) The reliability of the ion force fields is significantly affected by the specific choice of water model. (2) Ion-ion interactions are very important to accurately simulate the properties, especially solubility. (3) The SPC/E and TIP4P(EW) water-model-specific ion force fields are preferred for simulation in high salt environments compared to the other ion force fields.

  4. Recursive Formulation for Dynamic Modeling and Simulation of Multilink Spatial Flexible Robotic Manipulators

    OpenAIRE

    Zhenjie Qian; Dingguo Zhang; Jun Liu

    2013-01-01

    The dynamics for spatial manipulator arms consisting of n flexible links and n flexible joints is presented. All the transversal, longitudinal, and torsional deformation of flexible links are considered. Within the total longitudinal deformation, the nonlinear coupling term, also known as the longitudinal shortening caused by transversal deformation, also is considered here. Each flexible joint is modeled as a linearly elastic torsional spring, and the mass of joint is considered. Lagrange's ...

  5. Simulation of shock-induced melting of Ni using molecular dynamics coupled to a two-temperature model

    Science.gov (United States)

    Koči, L.; Bringa, E. M.; Ivanov, D. S.; Hawreliak, J.; McNaney, J.; Higginbotham, A.; Zhigilei, L. V.; Belonoshko, A. B.; Remington, B. A.; Ahuja, R.

    2006-07-01

    Using nonequilibrium molecular dynamics (MD) simulations we study shock-induced melting in Ni with an embedded atom method (EAM). Dynamic melting is probed by the pair correlation function, and we find a melting lattice temperature of Tmelt=6400±300K for a melting pressure of Pmelt=275±10GPa . When a combined MD+TTM (two-temperature model) approach is used to include electronic heat conduction and electron-phonon coupling, Pmelt and Tmelt change. For a given pressure, the temperature behind the shock decreases due to electronic heat diffusion into the cold, unshocked material. This cooling of the material behind the shock slightly increases the melting pressure compared to simulations without electronic heat conduction and electron-phonon coupling. The decrease in the temperature behind the shock front is enhanced if the electron-phonon coupling is artificially made larger. We also explore the feasibility of using x-ray diffraction to detect melting.

  6. Modeling complex and multi-component food systems in molecular dynamics simulations on the example of chocolate conching.

    Science.gov (United States)

    Greiner, Maximilian; Sonnleitner, Bettina; Mailänder, Markus; Briesen, Heiko

    2014-02-01

    Additional benefits of foods are an increasing factor in the consumer's purchase. To produce foods with the properties the consumer demands, understanding the micro- and nanostructure is becoming more important in food research today. We present molecular dynamics (MD) simulations as a tool to study complex and multi-component food systems on the example of chocolate conching. The process of conching is chosen because of the interesting challenges it provides: the components (fats, emulsifiers and carbohydrates) contain diverse functional groups, are naturally fluctuating in their chemical composition, and have a high number of internal degrees of freedom. Further, slow diffusion in the non-aqueous medium is expected. All of these challenges are typical to food systems in general. Simulation results show the suitability of present force fields to correctly model the liquid and crystal density of cocoa butter and sucrose, respectively. Amphiphilic properties of emulsifiers are observed by micelle formation in water. For non-aqueous media, pulling simulations reveal high energy barriers for motion in the viscous cocoa butter. The work for detachment of an emulsifier from the sucrose crystal is calculated and matched with detachment of the head and tail groups separately. Hydrogen bonding is shown to be the dominant interaction between the emulsifier and the crystal surface. Thus, MD simulations are suited to model the interaction between the emulsifier and sugar crystal interface in non-aqueous media, revealing detailed information about the structuring and interactions on a molecular level. With interaction parameters being available for a wide variety of chemical groups, MD simulations are a valuable tool to understand complex and multi-component food systems in general. MD simulations provide a substantial benefit to researchers to verify their hypothesis in dynamic simulations with an atomistic resolution. Rapid rise of computational resources successively

  7. Neural Network Modeling and System Simulating for the Dynamic Process of Varied Gap Pulsed GTAW with Wire Filler

    Institute of Scientific and Technical Information of China (English)

    Guangjun ZHANG; Shanben CHEN; Lin WU

    2005-01-01

    As the base of the research work on the weld shape control during pulsed gas tungsten arc welding (GTAW) with wire filler, this paper addressed the modeling of the dynamic welding process. Topside length Lt, maximum width Wt and half-length ratio Rh1 were selected to depict topside weld pool shape, and were measured on-line by vision sensing. A dynamic neural network model was constructed to predict the usually unmeasured backside width and topside height of the weld through topside shape parameters and welding parameters. The inputs of the model were the welding parameters (peak current, pulse duty ratio, welding speed, filler rate), the joint gap, the topside pool shape parameters (Lt, Wt, and Rhl), and their history values at two former pulse, a total of 24 numbers. The validating experiment results proved that the artificial neural network (ANN) model had high precision and could be used in process control. At last, with the developed dynamic model, steady and dynamic behavior was analyzed by simulation experiments, which discovered the variation rules of weld pool shape parameters under different welding parameters, and further knew well the characteristic of the welding process.

  8. Diffusion dynamics and concentration of toxic materials from quantum dots-based nanotechnologies: an agent-based modeling simulation framework

    Energy Technology Data Exchange (ETDEWEB)

    Agusdinata, Datu Buyung, E-mail: bagusdinata@niu.edu; Amouie, Mahbod [Northern Illinois University, Department of Industrial & Systems Engineering and Environment, Sustainability, & Energy Institute (United States); Xu, Tao [Northern Illinois University, Department of Chemistry and Biochemistry (United States)

    2015-01-15

    Due to their favorable electrical and optical properties, quantum dots (QDs) nanostructures have found numerous applications including nanomedicine and photovoltaic cells. However, increased future production, use, and disposal of engineered QD products also raise concerns about their potential environmental impacts. The objective of this work is to establish a modeling framework for predicting the diffusion dynamics and concentration of toxic materials released from Trioctylphosphine oxide-capped CdSe. To this end, an agent-based model simulation with reaction kinetics and Brownian motion dynamics was developed. Reaction kinetics is used to model the stability of surface capping agent particularly due to oxidation process. The diffusion of toxic Cd{sup 2+} ions in aquatic environment was simulated using an adapted Brownian motion algorithm. A calibrated parameter to reflect sensitivity to reaction rate is proposed. The model output demonstrates the stochastic spatial distribution of toxic Cd{sup 2+} ions under different values of proxy environmental factor parameters. With the only chemistry considered was oxidation, the simulation was able to replicate Cd{sup 2+} ion release from Thiol-capped QDs in aerated water. The agent-based method is the first to be developed in the QDs application domain. It adds both simplicity of the solubility and rate of release of Cd{sup 2+} ions and complexity of tracking of individual atoms of Cd at the same time.

  9. Modeling and simulation of membrane separation process using computational fluid dynamics

    Directory of Open Access Journals (Sweden)

    Kambiz Tahvildari

    2016-01-01

    Full Text Available Separation of CO2 from air was simulated in this work. The considered process for removal of CO2 was a hollow-fiber membrane contactor and an aqueous solution of 2-amino-2-metyl-1-propanol (AMP as absorbent. The model was developed based on mass transfer as well as chemical reaction for CO2 and solvent in the contactor. The equations of model were solved using finite element method. Simulation results were compared with experimental data, and good agreement was observed. The results revealed that increasing solvent velocity enhances removal of CO2 in the hollow-fiber membrane contactor. Moreover, it was found that counter-current process mode is more favorable to achieve the highest separation efficiency.

  10. Tracked Vehicle Dynamics Modeling and Simulation Methodology, with Control, using RecurDyn Software Package

    Science.gov (United States)

    2011-09-01

    track segment, with pins connecting each track segment. The modeler must align each segment properly with the track pins with the sprocket teeth and...representative track segment is copied and linked together using a simplified algorithm which assumes each track segment is identical, with force/ torque pairs...simulation, RecurDyn feeds CoLink the desired inputs (error term, speed, direction, etc), CoLink performs the programmed operation (generates torque

  11. Three-dimensional computer simulation at vehicle collision using dynamic model. Application to various collision types; Rikigaku model ni yoru jidosha shototsuji no sanjigen kyodo simulation. Shushu no shototsu keitai eno tekiyo

    Energy Technology Data Exchange (ETDEWEB)

    Abe, M.; Morisawa, M. [Musashi Institute of Technology, Tokyo (Japan); Sato, T. [Keio University, Tokyo (Japan); Kobayashi, K. [Molex-Japan Co. Ltd., Tokyo (Japan)

    1997-10-01

    The past study of safety at vehicle collision pays attention to phenomena within the short time from starting collision, and the behavior of rollover is studied separating from that at collision. Most simulations of traffic accident are two-dimensional simulations. Therefore, it is indispensable for vehicle design to the analyze three-dimensional and continuous behavior from crash till stopping. Accordingly, in this study, the three-dimensional behavior of two vehicles at collision was simulated by computer using dynamic models. Then, by comparison of the calculated results with real vehicles` collision test data, it was confirmed that dynamic model of this study was reliable. 10 refs., 6 figs., 3 tabs.

  12. A Nonlinear Dynamic Subscale Model for Partially Resolved Numerical Simulation (PRNS)/Very Large Eddy Simulation (VLES) of Internal Non-Reacting Flows

    Science.gov (United States)

    Shih, Tsan-Hsing; Liu, nan-Suey

    2010-01-01

    A brief introduction of the temporal filter based partially resolved numerical simulation/very large eddy simulation approach (PRNS/VLES) and its distinct features are presented. A nonlinear dynamic subscale model and its advantages over the linear subscale eddy viscosity model are described. In addition, a guideline for conducting a PRNS/VLES simulation is provided. Results are presented for three turbulent internal flows. The first one is the turbulent pipe flow at low and high Reynolds numbers to illustrate the basic features of PRNS/VLES; the second one is the swirling turbulent flow in a LM6000 single injector to further demonstrate the differences in the calculated flow fields resulting from the nonlinear model versus the pure eddy viscosity model; the third one is a more complex turbulent flow generated in a single-element lean direct injection (LDI) combustor, the calculated result has demonstrated that the current PRNS/VLES approach is capable of capturing the dynamically important, unsteady turbulent structures while using a relatively coarse grid.

  13. Complete protein-protein association kinetics in atomic detail revealed by molecular dynamics simulations and Markov modelling

    Science.gov (United States)

    Plattner, Nuria; Doerr, Stefan; de Fabritiis, Gianni; Noé, Frank

    2017-10-01

    Protein-protein association is fundamental to many life processes. However, a microscopic model describing the structures and kinetics during association and dissociation is lacking on account of the long lifetimes of associated states, which have prevented efficient sampling by direct molecular dynamics (MD) simulations. Here we demonstrate protein-protein association and dissociation in atomistic resolution for the ribonuclease barnase and its inhibitor barstar by combining adaptive high-throughput MD simulations and hidden Markov modelling. The model reveals experimentally consistent intermediate structures, energetics and kinetics on timescales from microseconds to hours. A variety of flexibly attached intermediates and misbound states funnel down to a transition state and a native basin consisting of the loosely bound near-native state and the tightly bound crystallographic state. These results offer a deeper level of insight into macromolecular recognition and our approach opens the door for understanding and manipulating a wide range of macromolecular association processes.

  14. Identifying effective connectivity parameters in simulated fMRI: a direct comparison of switching linear dynamic system, stochastic dynamic causal, and multivariate autoregressive models

    Science.gov (United States)

    Smith, Jason F.; Chen, Kewei; Pillai, Ajay S.; Horwitz, Barry

    2013-01-01

    The number and variety of connectivity estimation methods is likely to continue to grow over the coming decade. Comparisons between methods are necessary to prune this growth to only the most accurate and robust methods. However, the nature of connectivity is elusive with different methods potentially attempting to identify different aspects of connectivity. Commonalities of connectivity definitions across methods upon which base direct comparisons can be difficult to derive. Here, we explicitly define “effective connectivity” using a common set of observation and state equations that are appropriate for three connectivity methods: dynamic causal modeling (DCM), multivariate autoregressive modeling (MAR), and switching linear dynamic systems for fMRI (sLDSf). In addition while deriving this set, we show how many other popular functional and effective connectivity methods are actually simplifications of these equations. We discuss implications of these connections for the practice of using one method to simulate data for another method. After mathematically connecting the three effective connectivity methods, simulated fMRI data with varying numbers of regions and task conditions is generated from the common equation. This simulated data explicitly contains the type of the connectivity that the three models were intended to identify. Each method is applied to the simulated data sets and the accuracy of parameter identification is analyzed. All methods perform above chance levels at identifying correct connectivity parameters. The sLDSf method was superior in parameter estimation accuracy to both DCM and MAR for all types of comparisons. PMID:23717258

  15. Identifying effective connectivity parameters in simulated fMRI: a direct comparison of switching linear dynamic system, stochastic dynamic causal, and multivariate autoregressive models.

    Science.gov (United States)

    Smith, Jason F; Chen, Kewei; Pillai, Ajay S; Horwitz, Barry

    2013-01-01

    The number and variety of connectivity estimation methods is likely to continue to grow over the coming decade. Comparisons between methods are necessary to prune this growth to only the most accurate and robust methods. However, the nature of connectivity is elusive with different methods potentially attempting to identify different aspects of connectivity. Commonalities of connectivity definitions across methods upon which base direct comparisons can be difficult to derive. Here, we explicitly define "effective connectivity" using a common set of observation and state equations that are appropriate for three connectivity methods: dynamic causal modeling (DCM), multivariate autoregressive modeling (MAR), and switching linear dynamic systems for fMRI (sLDSf). In addition while deriving this set, we show how many other popular functional and effective connectivity methods are actually simplifications of these equations. We discuss implications of these connections for the practice of using one method to simulate data for another method. After mathematically connecting the three effective connectivity methods, simulated fMRI data with varying numbers of regions and task conditions is generated from the common equation. This simulated data explicitly contains the type of the connectivity that the three models were intended to identify. Each method is applied to the simulated data sets and the accuracy of parameter identification is analyzed. All methods perform above chance levels at identifying correct connectivity parameters. The sLDSf method was superior in parameter estimation accuracy to both DCM and MAR for all types of comparisons.

  16. Identifying effective connectivity parameters in simulated fMRI: a direct comparison of switching linear dynamic system, stochastic dynamic causal, and multivariate autoregressive models

    Directory of Open Access Journals (Sweden)

    Jason Fitzgerald Smith

    2013-05-01

    Full Text Available The number and variety of connectivity estimation methods is likely to continue to grow over the coming decade. Comparisons between methods are necessary to prune this growth to only the most accurate and robust methods. However, the nature of connectivity is elusive with different methods potentially attempting to identify different aspects of connectivity. Commonalities of connectivity definitions across methods upon which base direct comparisons can be difficult to derive. Here we explicitly define effective connectivity using a common set of observation and state equations that are appropriate for three connectivity methods: Dynamic Causal Modeling (DCM, Multivariate Autoregressive Modeling (MAR, and Switching Linear Dynamic Systems for fMRI (sLDSf. In addition while deriving this set, we show how many other popular functional and effective connectivity methods are actually simplifications of these equations. We discuss implications of these connections for the practice of using one method to simulate data for another method. After mathematically connecting the three effective connectivity methods, simulated fMRI data with varying numbers of regions and task conditions is generated from the common equation. This simulated data explicitly contains the type of the connectivity that the three models were intended to identify. Each method is applied to the simulated data sets and the accuracy of parameter identification is analyzed. All methods perform above chance levels at identifying correct connectivity parameters. The sLDSf method was superior in parameter estimation accuracy to both DCM and MAR for all types of comparisons.

  17. Dynamic simulation of a beta-type Stirling engine with cam-drive mechanism via the combination of the thermodynamic and dynamic models

    Energy Technology Data Exchange (ETDEWEB)

    Cheng, Chin-Hsiang; Yu, Ying-Ju [Department of Aeronautics and Astronautics, National Cheng Kung University, No. 1, Ta-Shieh Road, Tainan, Taiwan (China)

    2011-02-15

    Dynamic simulation of a beta-type Stirling engine with cam-drive mechanism used in concentrating solar power system has been performed. A dynamic model of the mechanism is developed and then incorporated with the thermodynamic model so as to predict the transient behavior of the engine in the hot-start period. In this study, the engine is started from an initial rotational speed. The torques exerted by the flywheel of the engine at any time instant can be calculated by the dynamic model as long as the gas pressures in the chambers, the mass inertia, the friction force, and the external load have been evaluated. The instantaneous rotation speed of the engine is then determined by integration of the equation of rotational motion with respect to time, which in return affects the instantaneous variations in pressure and other thermodynamic properties of the gas inside the chambers. Therefore, the transient variations in gas properties inside the engine chambers and the dynamic behavior of the engine mechanism should be handled simultaneously via the coupling of the thermodynamic and dynamic models. An extensive parametric study of the effects of different operating and geometrical parameters has been performed, and results regarding the effects of mass moment of inertia of the flywheel, initial rotational speed, initial charged pressure, heat source temperature, phase angle, gap size, displacer length, and piston stroke on the engine transient behavior are investigated. (author)

  18. A combined simulation of high speed train permanent magnet traction system using dynamic reluctance mesh model and Simulink

    Institute of Scientific and Technical Information of China (English)

    Xiao-yan HUANG; Jian-cheng ZHANG; Chuan-ming SUN; Zhang-wen HUANG; Qin-fen LU; You-tong FANG; Li YAO

    2015-01-01

    This paper presents a combined dynamic parameter model (DPM) of a high speed train permanent magnet traction system using a dynamic reluctance mesh model and MATLAB Simulink. First, the dynamic reluctance model of the permanent magnet synchronous motor is introduced. Then the combined models of the traction system underid=0 and maximum torque per ampere control are built.Simulations using both constant parameter models and DPM models are carried out. The speed and torque characteristics are obtained. The results confirm that the DPM model provides higher accuracy without much sacrifice of time consumption or computation resource.%目的:提出基于动态磁网络和Simulink的高速铁路牵引传动系统的动态参数模型,提高高速铁路牵引传动系统仿真分析的准确度。  方法:将动态磁网络计算得出的动态参数Ld,Lq等以查表的形式嵌入 Simulink 模型,有效地实现动态参数。  结论:该动态参数模型能在不显著增加仿真运算量和仿真时间的条件下有效地提高计算的准确度。

  19. Joint simulation of carbon and tree diversity dynamics in an Amazonian forest succession using TROLL, an individual-based forest dynamics model

    Science.gov (United States)

    Maréchaux, Isabelle; Chave, Jérôme

    2016-04-01

    Amazonian forests are critical for biogeochemical cycles and provide also key ecosystem services. One approach for modelling forest vegetation dynamics is to parameterize species using field-measured plant traits in individual-based forest growth simulators, a method that has been successfully implemented in temperate forests. Here we extend this approach to the tropics. We parameterized the forest dynamics simulator TROLL over a hundred species and simulated the first decades of an ecological succession with tree species encountered in the coastal zone of French Guiana. The model reproduced well the empirically measured values of gross and net primary productivities (GPP and NPP, obtained from eddy-flux measurements) as well as canopy structure (obtained from aerial LiDAR scanning). Modelled species trajectories compared well with empirically measured ones at a clear-cut site for the past four decades. Modelled carbon accumulation curves show that forests are not mature even after 100 years of regeneration. Finally, we discuss how plant hydrology and responses to drought can be integrated into this modelling scheme using data from leaf water potential at wilting point.

  20. Models of Hematopoietic Dynamics Following Burn for Use in Combined Injury Simulations

    Science.gov (United States)

    2015-04-28

    sizes. Model outputs were compared to combined injury data from animals to verify that trends were accurately predicted. Outputs from these models...time of platelets radio-labeled at t = 1; Simon et al. 1977) were fit to linear, exponential , and Hill decay (Hill coefficient=1) functions (Figure 3.2...ur vi va l t im e (d ay s) Solid Line: Simulated fit to Equation 4 (SSR=9.39) Red Dashed Line: Linear fit (SSR=29.58) Red Dotted Line: Exponential

  1. Mid-to-late Holocene temperature evolution and atmospheric dynamics over Europe in regional model simulations

    Science.gov (United States)

    Russo, Emmanuele; Cubasch, Ulrich

    2016-08-01

    The improvement in resolution of climate models has always been mentioned as one of the most important factors when investigating past climatic conditions, especially in order to evaluate and compare the results against proxy data. Despite this, only a few studies have tried to directly estimate the possible advantages of highly resolved simulations for the study of past climate change. Motivated by such considerations, in this paper we present a set of high-resolution simulations for different time slices of the mid-to-late Holocene performed over Europe using the state-of-the-art regional climate model COSMO-CLM. After proposing and testing a model configuration suitable for paleoclimate applications, the aforementioned mid-to-late Holocene simulations are compared against a new pollen-based climate reconstruction data set, covering almost all of Europe, with two main objectives: testing the advantages of high-resolution simulations for paleoclimatic applications, and investigating the response of temperature to variations in the seasonal cycle of insolation during the mid-to-late Holocene. With the aim of giving physically plausible interpretations of the mismatches between model and reconstructions, possible uncertainties of the pollen-based reconstructions are taken into consideration. Focusing our analysis on near-surface temperature, we can demonstrate that concrete advantages arise in the use of highly resolved data for the comparison against proxy-reconstructions and the investigation of past climate change. Additionally, our results reinforce previous findings showing that summertime temperatures during the mid-to-late Holocene were driven mainly by changes in insolation and that the model is too sensitive to such changes over Southern Europe, resulting in drier and warmer conditions. However, in winter, the model does not correctly reproduce the same amplitude of changes evident in the reconstructions, even if it captures the main pattern of the pollen

  2. Simulation study on dynamics transition in neuronal activity during sleep cycle by using asynchronous and symmetry neural network model.

    Science.gov (United States)

    Nakao, M; Takahashi, T; Mizutani, Y; Yamamoto, M

    1990-01-01

    We have found that single neuronal activities in different regions in the brain commonly exhibit the distinct dynamics transition during sleep-waking cycle in cats. Especially, power spectral densities of single neuronal activities change their profiles from the white to the 1/f along with sleep cycle from slow wave sleep (SWS) to paradoxical sleep (PS). Each region has different neural network structure and physiological function. This suggests a globally working mechanism may be underlying the dynamics transition we concern. Pharmacological studies have shown that a change in a wide-spread serotonergic input to these regions possibly causes the neuronal dynamics transition during sleep cycle. In this paper, based on these experimental results, an asynchronous and symmetry neural network model including inhibitory input, which represents the role of the serotonergic system, is utilized to examine the reality of our idea that the inhibitory input level varying during sleep cycle induce that transition. Simulation results show that the globally applied inhibitory input can control the dynamics of single neuronal state evolution in the artificial neural network: 1/f-like power spectral density profiles result under weak inhibition, which possibly corresponds to PS, and white profiles under strong inhibition, which possibly corresponds to SWS. An asynchronous neural network is known to change its state according to its energy function. The geometrical structure of network energy function is thought to vary along with the change in inhibitory level, which is expected to cause the dynamics transition of neuronal state evolution in the network model. These simulation results support the possibility that the serotonergic system is essential for the dynamics transition of single neuronal activities during sleep cycle.

  3. Glass Formation of n-Butanol: Coarse-grained Molecular Dynamics Simulations Using Gay-Berne Potential Model

    Institute of Scientific and Technical Information of China (English)

    Gui-long Xie; Yong-hong Zhang; Shi-ping Huang

    2012-01-01

    Using coarse-grained molecular dynamics simulations based on Gay-Berne potential model,we have simulated the cooling process of liquid n-butanol.A new set of GB parameters are obtained by fitting the results of density functional theory calculations.The simulations are carried out in the range of 290-50 K with temperature decrements of 10 K.The cooling characteristics are determined on the basis of the variations of the density,the potential energy and orientational order parameter with temperature,whose slopes all show discontinuity.Both the radial distribution function curves and the second-rank orientational correlation function curves exhibit splitting in the second peak.Using the discontinuous change of these thermodynamic and structure properties,we obtain the glass transition at an estimate of temperature Tg=120±10 K,which is in good agreement with experimental results 110±1 K.

  4. Human motion simulation predictive dynamics

    CERN Document Server

    Abdel-Malek, Karim

    2013-01-01

    Simulate realistic human motion in a virtual world with an optimization-based approach to motion prediction. With this approach, motion is governed by human performance measures, such as speed and energy, which act as objective functions to be optimized. Constraints on joint torques and angles are imposed quite easily. Predicting motion in this way allows one to use avatars to study how and why humans move the way they do, given specific scenarios. It also enables avatars to react to infinitely many scenarios with substantial autonomy. With this approach it is possible to predict dynamic motion without having to integrate equations of motion -- rather than solving equations of motion, this approach solves for a continuous time-dependent curve characterizing joint variables (also called joint profiles) for every degree of freedom. Introduces rigorous mathematical methods for digital human modelling and simulation Focuses on understanding and representing spatial relationships (3D) of biomechanics Develops an i...

  5. Charting plausible futures for diabetes prevalence in the United States: a role for system dynamics simulation modeling.

    Science.gov (United States)

    Milstein, Bobby; Jones, Andrew; Homer, Jack B; Murphy, Dara; Essien, Joyce; Seville, Don

    2007-07-01

    Healthy People 2010 (HP 2010) objectives call for a 38% reduction in the prevalence of diagnosed diabetes mellitus, type 1 and type 2, by the year 2010. The process for setting this objective, however, did not focus on the achievability or the compatibility of this objective with other national public health objectives. We used a dynamic simulation model to explore plausible trajectories for diabetes prevalence in the wake of rising levels of obesity in the U.S. population. The model helps to interpret historic trends in diabetes prevalence in the United States and to anticipate plausible future trends through 2010. We conducted simulation experiments using a computer model of diabetes population dynamics to 1) track the rates at which people develop diabetes, are diagnosed with the disease, and die, and 2) assess the effects of various preventive-care interventions. System dynamics modeling methodology based on data from multiple sources guided the analyses. With the number of new cases of diabetes being much greater than the number of deaths among those with the disease, the prevalence of diagnosed diabetes in the United States is likely to continue to increase. Even a 29% reduction in the number of new cases (the HP 2010 objective) would only slow the growth, not reverse it. Increased diabetes detection rates or decreased mortality rates--also HP 2010 objectives--would further increase diagnosed prevalence. The HP 2010 objective for reducing diabetes prevalence is unattainable given the historical processes that are affecting incidence, diagnosis, and mortality, and even a zero-growth future is unlikely. System dynamics modeling shows why interventions to protect against chronic diseases have only gradual effects on their diagnosed prevalence.

  6. Evaluation of reptation-based modeling of entangled polymeric fluids including chain rotation via nonequilibrium molecular dynamics simulation

    Science.gov (United States)

    Nafar Sefiddashti, Mohammad Hadi; Edwards, Brian J.; Khomami, Bamin

    2017-08-01

    Recent simulation results of a moderately entangled linear polyethylene C700H1402 liquid have confirmed prior simulation and experimental evidence that individual polymer molecules experience periodic rotation and retraction cycles under steady shear flow at high Weissenberg number. With this insight, theoreticians have begun to grapple with this additional complicating physical phenomenon that needs to be incorporated into rheological models to help explain the data under conditions of high shear. In this paper we examine these recent efforts by using nonequilibrium molecular dynamics simulations to provide insight into the requisite theoretical variables and their assigned evolution equations to evaluate the capability of these tube-based models to predict accurately the simulated data sets. This analysis reveals that the primary variables used in tube models to impart a conceptual basis to the theory, namely, the tube orientation tensor and the tube stretch, remain fundamental system properties even far away from equilibrium; however, the theory describing their evolution under flow is not well suited to quantitative prediction. Furthermore, it is demonstrated that key system properties, such as the entanglement number and disengagement time, should play a more significant role in model development since these quantities can change dramatically under flow, particularly at high Weissenberg number where the chain rotation and retraction cycles dominate the system physics.

  7. A pipe network simulation model with dynamic transition between free surface and pressurized flow

    Directory of Open Access Journals (Sweden)

    J. Fernández-Pato

    2014-01-01

    Full Text Available Water flow numerical simulation in urban pipe systems is one of the topics that shows the need for surface flows and pressurized flows in steady and transient situations. The governing equations for both flow types are different and this must be taken into account in order to get a complete numerical model for solving transients. A numerical simulation model is developed in this work, capable of solving pipe networks mainly unpressurized, with isolated peaks of pressurization. For this purpose, a reformulation of the mathematical model through the Preissmann slot method is proposed. By means of this technique, a reasonable estimation of the water pressure is calculated in cases of pressurization. The numerical model is based on the first order Roe's scheme, in the frame of finite volume methods. It is adapted to abrupt transient situations, with subcritial and supercritical flows. The validation has been done by means of several cases with analytic solutions or empirical laboratory data. It has also been applied to some more complex and realistic cases, like junctions or pipe networks.

  8. A statistical-dynamical modeling approach for the simulation of local paleo proxy records using GCM output

    Energy Technology Data Exchange (ETDEWEB)

    Reichert, B.K.; Bengtsson, L. [Max-Planck-Institut fuer Meteorologie, Hamburg (Germany); Aakesson, O. [Sveriges Meteorologiska och Hydrologiska Inst., Norrkoeping (Sweden)

    1998-08-01

    Recent proxy data obtained from ice core measurements, dendrochronology and valley glaciers provide important information on the evolution of the regional or local climate. General circulation models integrated over a long period of time could help to understand the (external and internal) forcing mechanisms of natural climate variability. For a systematic interpretation of in situ paleo proxy records, a combined method of dynamical and statistical modeling is proposed. Local 'paleo records' can be simulated from GCM output by first undertaking a model-consistent statistical downscaling and then using a process-based forward modeling approach to obtain the behavior of valley glaciers and the growth of trees under specific conditions. The simulated records can be compared to actual proxy records in order to investigate whether e.g. the response of glaciers to climatic change can be reproduced by models and to what extent climate variability obtained from proxy records (with the main focus on the last millennium) can be represented. For statistical downscaling to local weather conditions, a multiple linear forward regression model is used. Daily sets of observed weather station data and various large-scale predictors at 7 pressure levels obtained from ECMWF reanalyses are used for development of the model. Daily data give the closest and most robust relationships due to the strong dependence on individual synoptic-scale patterns. For some local variables, the performance of the model can be further increased by developing seasonal specific statistical relationships. The model is validated using both independent and restricted predictor data sets. The model is applied to a long integration of a mixed layer GCM experiment simulating pre-industrial climate variability. The dynamical-statistical local GCM output within a region around Nigardsbreen glacier, Norway is compared to nearby observed station data for the period 1868-1993. Patterns of observed

  9. Variability in the sensitivity among model simulations of permafrost and carbon dynamics in the permafrost region between 1960 and 2009

    Science.gov (United States)

    McGuire, A. David; Koven, Charles; Lawrence, David M.; Clein, Joy S.; Xia, Jiangyang; Beer, Christian; Burke, Eleanor; Chen, Guangsheng; Chen, Xiaodong; Delire, Christine; Jafarov, Elchin; MacDougall, Andrew H.; Marchenko, Sergey; Nicolsky, Dmitry; Peng, Shushi; Rinke, Annette; Saito, Kazuyuki; Zhang, Wenxin; Alkama, Ramdane; Bohn, Theodore J.; Ciais, Philippe; Decharme, Bertrand; Ekici, Altug; Gouttevin, Isabelle; Hajima, Tomohiro; Hayes, Daniel J.; Ji, Duoying; Krinner, Gerhard; Lettenmaier, Dennis P.; Luo, Yiqi; Miller, Paul A.; Moore, John C.; Romanovsky, Vladimir; Schädel, Christina; Schaefer, Kevin; Schuur, Edward A. G.; Smith, Benjamin; Sueyoshi, Tetsuo; Zhuang, Qianlai

    2016-07-01

    A significant portion of the large amount of carbon (C) currently stored in soils of the permafrost region in the Northern Hemisphere has the potential to be emitted as the greenhouse gases CO2 and CH4 under a warmer climate. In this study we evaluated the variability in the sensitivity of permafrost and C in recent decades among land surface model simulations over the permafrost region between 1960 and 2009. The 15 model simulations all predict a loss of near-surface permafrost (within 3 m) area over the region, but there are large differences in the magnitude of the simulated rates of loss among the models (0.2 to 58.8 × 103 km2 yr-1). Sensitivity simulations indicated that changes in air temperature largely explained changes in permafrost area, although interactions among changes in other environmental variables also played a role. All of the models indicate that both vegetation and soil C storage together have increased by 156 to 954 Tg C yr-1 between 1960 and 2009 over the permafrost region even though model analyses indicate that warming alone would decrease soil C storage. Increases in gross primary production (GPP) largely explain the simulated increases in vegetation and soil C. The sensitivity of GPP to increases in atmospheric CO2 was the dominant cause of increases in GPP across the models, but comparison of simulated GPP trends across the 1982-2009 period with that of a global GPP data set indicates that all of the models overestimate the trend in GPP. Disturbance also appears to be an important factor affecting C storage, as models that consider disturbance had lower increases in C storage than models that did not consider disturbance. To improve the modeling of C in the permafrost region, there is the need for the modeling community to standardize structural representation of permafrost and carbon dynamics among models that are used to evaluate the permafrost C feedback and for the modeling and observational communities to jointly develop data sets

  10. Simulation of platelets suspension flowing through a stenosis model using a dissipative particle dynamics approach.

    Science.gov (United States)

    Soares, Joao S; Gao, Chao; Alemu, Yared; Slepian, Marvin; Bluestein, Danny

    2013-11-01

    Stresses on blood cellular constituents induced by blood flow can be represented by a continuum approach down to the μm level; however, the molecular mechanisms of thrombosis and platelet activation and aggregation are on the order of nm. The coupling of the disparate length and time scales between molecular and macroscopic transport phenomena represents a major computational challenge. In order to bridge the gap between macroscopic flow scales and the cellular scales with the goal of depicting and predicting flow induced thrombogenicity, multi-scale approaches based on particle methods are better suited. We present a top-scale model to describe bulk flow of platelet suspensions: we employ dissipative particle dynamics to model viscous flow dynamics and present a novel and general no-slip boundary condition that allows the description of three-dimensional viscous flows through complex geometries. Dissipative phenomena associated with boundary layers and recirculation zones are observed and favorably compared to benchmark viscous flow solutions (Poiseuille and Couette flows). Platelets in suspension, modeled as coarse-grained finite-sized ensembles of bound particles constituting an enclosed deformable membrane with flat ellipsoid shape, show self-orbiting motions in shear flows consistent with Jeffery's orbits, and are transported with the flow, flipping and colliding with the walls and interacting with other platelets.

  11. A model for simulating the timelines of field operations at a European scale for use in complex dynamic models

    DEFF Research Database (Denmark)

    Hutchings, Nicholas John; Reinds, G J; Leip, A

    2012-01-01

    Complex dynamic models of carbon and nitrogen are often used to investigate the consequences of climate change on agricultural production and greenhouse gas emissions from agriculture. These models require high temporal resolution input data regarding the timing of field operations. This paper de...

  12. Test Cases for Wind Power Plant Dynamic Models on Real-Time Digital Simulator: Preprint

    Energy Technology Data Exchange (ETDEWEB)

    Singh, M.; Muljadi, E.; Gevorgian, V.

    2012-06-01

    The objective of this paper is to present test cases for wind turbine generator and wind power plant models commonly used during commissioning of wind power plants to ensure grid integration compatibility. In this paper, different types of wind power plant models based on the Western Electricity Coordinating Council Wind Generator Modeling Group's standardization efforts are implemented on a real-time digital simulator, and different test cases are used to gauge their grid integration capability. The low-voltage ride through and reactive power support capability and limitations of wind turbine generators under different grid conditions are explored. Several types of transient events (e.g., symmetrical and unsymmetrical faults, frequency dips) are included in the test cases. The differences in responses from different types of wind turbine are discussed in detail.

  13. Elastic Constants of Superconducting MgB2 from Molecular Dynamics Simulations with Shell Model

    Institute of Scientific and Technical Information of China (English)

    2005-01-01

    The elastic constants of superconducting MgB2 are calculated using a molecular dynamics method (MD)with shell model. The lattice parameters, five independent elastic constants, equations of state (EOS), Debye temperature, and bulk modulus of MgB2 are obtained. Meanwhile, the dependence of the bulk modulus B, the lattice parameters a and c, and the unit cell volume V on the applied pressure are presented. It is demonstrated that the method introduced here can well reproduce the experimental results with a reasonable accuracy.

  14. Use of a dynamic simulation model to understand nitrogen cycling in the middle Rio Grande, NM.

    Energy Technology Data Exchange (ETDEWEB)

    Meixner, Tom (University of Arizona, Tucson, AZ); Tidwell, Vincent Carroll; Oelsner, Gretchen (University of Arizona, Tucson, AZ); Brooks, Paul (University of Arizona, Tucson, AZ); Roach, Jesse D.

    2008-08-01

    Water quality often limits the potential uses of scarce water resources in semiarid and arid regions. To best manage water quality one must understand the sources and sinks of both solutes and water to the river system. Nutrient concentration patterns can identify source and sink locations, but cannot always determine biotic processes that affect nutrient concentrations. Modeling tools can provide insight into these large-scale processes. To address questions about large-scale nitrogen removal in the Middle Rio Grande, NM, we created a system dynamics nitrate model using an existing integrated surface water--groundwater model of the region to evaluate our conceptual models of uptake and denitrification as potential nitrate removal mechanisms. We modeled denitrification in groundwater as a first-order process dependent only on concentration and used a 5% denitrification rate. Uptake was assumed to be proportional to transpiration and was modeled as a percentage of the evapotranspiration calculated within the model multiplied by the nitrate concentration in the water being transpired. We modeled riparian uptake as 90% and agricultural uptake as 50% of the respective evapotranspiration rates. Using these removal rates, our model results suggest that riparian uptake, agricultural uptake and denitrification in groundwater are all needed to produce the observed nitrate concentrations in the groundwater, conveyance channels, and river as well as the seasonal concentration patterns. The model results indicate that a total of 497 metric tons of nitrate-N are removed from the Middle Rio Grande annually. Where river nitrate concentrations are low and there are no large nitrate sources, nitrate behaves nearly conservatively and riparian and agricultural uptake are the most important removal mechanisms. Downstream of a large wastewater nitrate source, denitrification and agricultural uptake were responsible for approximately 90% of the nitrogen removal.

  15. Coupled slow and fast surface dynamics in an electrocatalytic oscillator: Model and simulations

    Energy Technology Data Exchange (ETDEWEB)

    Nascimento, Melke A. [Institute of Chemistry of São Carlos, University of São Paulo, PO Box 780, 13560-970, São Carlos, SP (Brazil); Fritz Haber Institute of the Max Planck Society, Department of Physical Chemistry, Faradayweg 4-6, D-14195 Berlin (Germany); Nagao, Raphael [Institute of Chemistry of São Carlos, University of São Paulo, PO Box 780, 13560-970, São Carlos, SP (Brazil); Eiswirth, Markus [Fritz Haber Institute of the Max Planck Society, Department of Physical Chemistry, Faradayweg 4-6, D-14195 Berlin (Germany); Ertl Center for Electrochemistry and Catalysis, GIST, Cheomdan-gwagiro 261, Buk-gu, Gwangju 500-712 (Korea, Republic of); Varela, Hamilton, E-mail: varela@iqsc.usp.br [Institute of Chemistry of São Carlos, University of São Paulo, PO Box 780, 13560-970, São Carlos, SP (Brazil); Fritz Haber Institute of the Max Planck Society, Department of Physical Chemistry, Faradayweg 4-6, D-14195 Berlin (Germany); Ertl Center for Electrochemistry and Catalysis, GIST, Cheomdan-gwagiro 261, Buk-gu, Gwangju 500-712 (Korea, Republic of)

    2014-12-21

    The co-existence of disparate time scales is pervasive in many systems. In particular for surface reactions, it has been shown that the long-term evolution of the core oscillator is decisively influenced by slow surface changes, such as progressing deactivation. Here we present an in-depth numerical investigation of the coupled slow and fast surface dynamics in an electrocatalytic oscillator. The model consists of four nonlinear coupled ordinary differential equations, investigated over a wide parameter range. Besides the conventional bifurcation analysis, the system was studied by means of high-resolution period and Lyapunov diagrams. It was observed that the bifurcation diagram changes considerably as the irreversible surface poisoning evolves, and the oscillatory region shrinks. The qualitative dynamics changes accordingly and the chaotic oscillations are dramatically suppressed. Nevertheless, periodic cascades are preserved in a confined region of the resistance vs. voltage diagram. Numerical results are compared to experiments published earlier and the latter reinterpreted. Finally, the comprehensive description of the time-evolution in the period and Lyapunov diagrams suggests further experimental studies correlating the evolution of the system's dynamics with changes of the catalyst structure.

  16. Modelling phosphorus (P), sulfur (S) and iron (Fe) interactions for dynamic simulations of anaerobic digestion processes.

    Science.gov (United States)

    Flores-Alsina, Xavier; Solon, Kimberly; Kazadi Mbamba, Christian; Tait, Stephan; Gernaey, Krist V; Jeppsson, Ulf; Batstone, Damien J

    2016-05-15

    This paper proposes a series of extensions to functionally upgrade the IWA Anaerobic Digestion Model No. 1 (ADM1) to allow for plant-wide phosphorus (P) simulation. The close interplay between the P, sulfur (S) and iron (Fe) cycles requires a substantial (and unavoidable) increase in model complexity due to the involved three-phase physico-chemical and biological transformations. The ADM1 version, implemented in the plant-wide context provided by the Benchmark Simulation Model No. 2 (BSM2), is used as the basic platform (A0). Three different model extensions (A1, A2, A3) are implemented, simulated and evaluated. The first extension (A1) considers P transformations by accounting for the kinetic decay of polyphosphates (XPP) and potential uptake of volatile fatty acids (VFA) to produce polyhydroxyalkanoates (XPHA) by phosphorus accumulating organisms (XPAO). Two variant extensions (A2,1/A2,2) describe biological production of sulfides (SIS) by means of sulfate reducing bacteria (XSRB) utilising hydrogen only (autolithotrophically) or hydrogen plus organic acids (heterorganotrophically) as electron sources, respectively. These two approaches also consider a potential hydrogen sulfide ( [Formula: see text] inhibition effect and stripping to the gas phase ( [Formula: see text] ). The third extension (A3) accounts for chemical iron (III) ( [Formula: see text] ) reduction to iron (II) ( [Formula: see text] ) using hydrogen ( [Formula: see text] ) and sulfides (SIS) as electron donors. A set of pre/post interfaces between the Activated Sludge Model No. 2d (ASM2d) and ADM1 are furthermore proposed in order to allow for plant-wide (model-based) analysis and study of the interactions between the water and sludge lines. Simulation (A1 - A3) results show that the ratio between soluble/particulate P compounds strongly depends on the pH and cationic load, which determines the capacity to form (or not) precipitation products. Implementations A1 and A2,1/A2,2 lead to a reduction in

  17. Simulation of Evacuation Characteristics Using a 2-Dimensional Cellular Automata Model for Pedestrian Dynamics

    Directory of Open Access Journals (Sweden)

    Liqiang Ji

    2013-01-01

    Full Text Available In public places, the high pedestrian density is one of the direct causes leading to crowding and trample disaster, so it is very necessary to investigate the collective and evacuation characteristics for pedestrian movement. In the occupants’ evacuation process, the people-people interaction and the people-environment interaction are sufficiently considered in this paper, which have been divided into the exit attraction, the repulsion force between people, the friction between people, the repulsion force between human and barrier, and the attraction of surrounding people. Through analyzing the existing models, a new occupant evacuation cellular automata (CA model based on the social force model is presented, which overcomes the shortage of the high density crowd simulation and combines the advantages that CA has sample rules and faster calculating speed. The simulating result shows a great applicability for evacuation under the high density crowd condition, and the segregation phenomena have also been found in the bidirectional pedestrian flow. Besides these, setting isolated belt near the exit or entrance of underpass not only remarkably decreases the density and the risk of tramper disaster but also increases the evacuation efficiency, so it provides a new idea for infrastructure design about the exits and entrances.

  18. Simulating pesticide transport in urbanized catchments: a new spatially-distributed dynamic pesticide runoff model

    Science.gov (United States)

    Tang, Ting; Seuntjens, Piet; van Griensven, Ann; Bronders, Jan

    2016-04-01

    Urban areas can significantly contribute to pesticide contamination in surface water. However, pesticide behaviours in urban areas, particularly on hard surfaces, are far less studied than those in agricultural areas. Pesticide application on hard surfaces (e.g. roadsides and walkways) is of particular concern due to the high imperviousness and therefore high pesticide runoff potential. Experimental studies have shown that pesticide behaviours on and interactions with hard surfaces are important factors controlling the pesticide runoff potential, and therefore the magnitude and timing of peak concentrations in surface water. We conceptualized pesticide behaviours on hard surfaces and incorporated the conceptualization into a new pesticide runoff model. The pesticide runoff model was implemented in a catchment hydrological model WetSpa-Python (Water and Energy Transfer between Soil, Plants and Atmosphere, Python version). The conceptualization for pesticide processes on hard surfaces accounts for the differences in pesticide behaviour on different hard surfaces. Four parameters are used to describe the partitioning and wash-off of each pesticide on hard surfaces. We tested the conceptualization using experimental dataset for five pesticides on two types of hard surfaces, namely concrete and asphalt. The conceptualization gave good performance in accounting for the wash-off pattern for the modelled pesticides and surfaces, according to quantitative evaluations using the Nash-Sutcliffe efficiency and percent bias. The resulting pesticide runoff model WetSpa-PST (WetSpa for PeSTicides) can simulate pesticides and their metabolites at the catchment scale. Overall, it includes four groups of pesticide processes, namely pesticide application, pesticide interception by plant foliage, pesticide processes on land surfaces (including partitioning, degradation and wash-off on hard surface; partitioning, dissipation, infiltration and runoff in soil) and pesticide processes in

  19. Application of users’ light-switch stochastic models to dynamic energy simulation

    DEFF Research Database (Denmark)

    Camisassi, V.; Fabi, V.; Andersen, Rune Korsholm;

    2015-01-01

    deterministic inputs, due to the uncertain nature of human behaviour. In this paper, new stochastic models of users’ interaction with artificial lighting systems are developed and implemented in the energy simulation software IDA ICE. They were developed from field measurements in an office building in Prague....... The aim is to evaluate the impact of a user's switching action over whole building energy consumption. Indeed, it is interesting not only to see the variance related to electric energy consumption, but the overall effect on a building's energy load....

  20. Mathematical modeling and dynamic simulation of a class of drive systems with permanent magnet synchronous motors

    Directory of Open Access Journals (Sweden)

    Mikhov M.

    2009-12-01

    Full Text Available The performance of a two-coordinate drive system with permanent magnet synchronous motors is analyzed and discussed in this paper. Both motors have been controlled in brushless DC motor mode in accordance with the rotor positions. Detailed study has been carried out by means of mathematical modeling and computer simulation for the respective transient and steady-state regimes at various load and work conditions. The research carried out as well as the results obtained can be used in the design, optimization and tuning of such types of drive systems. They could be also applied in the teaching process.

  1. L-Py: an L-System simulation framework for modeling plant development based on a dynamic language

    Directory of Open Access Journals (Sweden)

    Frederic eBoudon

    2012-05-01

    Full Text Available The study of plant development requires increasingly powerful modeling tools to help understand and simulate the growth and functioning of plants. In the last decade, the formalism of L-systems has emerged as a major paradigm for modeling plant development. Previous implementations of this formalism were made based on static languages, i.e. languages that require explicit definition of variable types before using them. These languages are often efficient but involve quite a lot of syntactic overhead, thus restricting the flexibility of use for modelers. In this work, we present an adaptation of L-systems to the Python language, a popular and powerful open-license dynamic language. We show that the use of dynamic language properties makes it possible to enhance the development of plant growth models: i by keeping a simple syntax while allowing for high-level programming constructs, ii by making code execution easy and avoiding compilation overhead iii allowing a high level of model reusability and the building of complex modular models iv and by providing powerful solutions to integrate MTG data-structures (that are a common way to represent plants at several scales into L-systems and thus enabling to use a wide spectrum of computer tools based on MTGs developed for plant architecture. We then illustrate the use of L-Py in real applications to build complex models or to teach plant modeling in the classroom.

  2. L-py: an L-system simulation framework for modeling plant architecture development based on a dynamic language.

    Science.gov (United States)

    Boudon, Frédéric; Pradal, Christophe; Cokelaer, Thomas; Prusinkiewicz, Przemyslaw; Godin, Christophe

    2012-01-01

    The study of plant development requires increasingly powerful modeling tools to help understand and simulate the growth and functioning of plants. In the last decade, the formalism of L-systems has emerged as a major paradigm for modeling plant development. Previous implementations of this formalism were made based on static languages, i.e., languages that require explicit definition of variable types before using them. These languages are often efficient but involve quite a lot of syntactic overhead, thus restricting the flexibility of use for modelers. In this work, we present an adaptation of L-systems to the Python language, a popular and powerful open-license dynamic language. We show that the use of dynamic language properties makes it possible to enhance the development of plant growth models: (i) by keeping a simple syntax while allowing for high-level programming constructs, (ii) by making code execution easy and avoiding compilation overhead, (iii) by allowing a high-level of model reusability and the building of complex modular models, and (iv) by providing powerful solutions to integrate MTG data-structures (that are a common way to represent plants at several scales) into L-systems and thus enabling to use a wide spectrum of computer tools based on MTGs developed for plant architecture. We then illustrate the use of L-Py in real applications to build complex models or to teach plant modeling in the classroom.

  3. Comparing different dynamic stall models

    Energy Technology Data Exchange (ETDEWEB)

    Holierhoek, J.G. [Unit Wind Energy, Energy research Centre of the Netherlands, ZG, Petten (Netherlands); De Vaal, J.B.; Van Zuijlen, A.H.; Bijl, H. [Aerospace Engineering, Delft University of Technology, Delft (Netherlands)

    2012-07-16

    The dynamic stall phenomenon and its importance for load calculations and aeroelastic simulations is well known. Different models exist to model the effect of dynamic stall; however, a systematic comparison is still lacking. To investigate if one is performing better than another, three models are used to simulate the Ohio State University measurements and a set of data from the National Aeronautics and Space Administration Ames experimental study of dynamic stall and compare results. These measurements were at conditions and for aerofoils that are typical for wind turbines, and the results are publicly available. The three selected dynamic stall models are the ONERA model, the Beddoes-Leishman model and the Snel model. The simulations show that there are still significant differences between measurements and models and that none of the models is significantly better in all cases than the other models. Especially in the deep stall regime, the accuracy of each of the dynamic stall models is limited.

  4. 工业催化重整过程动态建模与仿真%Dynamic Modeling and Simulation of a Commercial Naphtha Catalytic Reforming Process

    Institute of Scientific and Technical Information of China (English)

    胡永有; 徐巍华; 侯卫锋; 苏宏业; 褚健

    2005-01-01

    A first principles-based dynamic model for a continuous catalyst regeneration (CCR) platforming process, the UOP commercial naphtha catalytic reforming process, is developed in this paper. The lumping details of the naphtha feed and reaction scheme of the reaction model are given. The process model is composed of the reforming reaction model with catalyst deactivation, the furnace model and the separator model, which is capable of capturing the major dynamics that occurs in this process system. Dynamic simulations are performed based on Gear numerical algorithm and method of lines (MOL), a numerical technique dealing with partial differential equations (PDEs). The results of simulation are also presented. Dynamic responses caused by disturbances in the process system can be correctly predicted through simulations.

  5. Multibody dynamic simulation of knee contact mechanics.

    Science.gov (United States)

    Bei, Yanhong; Fregly, Benjamin J

    2004-11-01

    Multibody dynamic musculoskeletal models capable of predicting muscle forces and joint contact pressures simultaneously would be valuable for studying clinical issues related to knee joint degeneration and restoration. Current three-dimensional multibody knee models are either quasi-static with deformable contact or dynamic with rigid contact. This study proposes a computationally efficient methodology for combining multibody dynamic simulation methods with a deformable contact knee model. The methodology requires preparation of the articular surface geometry, development of efficient methods to calculate distances between contact surfaces, implementation of an efficient contact solver that accounts for the unique characteristics of human joints, and specification of an application programming interface for integration with any multibody dynamic simulation environment. The current implementation accommodates natural or artificial tibiofemoral joint models, small or large strain contact models, and linear or nonlinear material models. Applications are presented for static analysis (via dynamic simulation) of a natural knee model created from MRI and CT data and dynamic simulation of an artificial knee model produced from manufacturer's CAD data. Small and large strain natural knee static analyses required 1 min of CPU time and predicted similar contact conditions except for peak pressure, which was higher for the large strain model. Linear and nonlinear artificial knee dynamic simulations required 10 min of CPU time and predicted similar contact force and torque but different contact pressures, which were lower for the nonlinear model due to increased contact area. This methodology provides an important step toward the realization of dynamic musculoskeletal models that can predict in vivo knee joint motion and loading simultaneously.

  6. Inhibition of Mycobacterium-RmlA by Molecular Modeling, Dynamics Simulation, and Docking

    Science.gov (United States)

    Harathi, N.; Pulaganti, Madhusudana; Anuradha, C. M.; Kumar Chitta, Suresh

    2016-01-01

    The increasing resistance to anti-tb drugs has enforced strategies for finding new drug targets against Mycobacterium tuberculosis (Mtb). In recent years enzymes associated with the rhamnose pathway in Mtb have attracted attention as drug targets. The present work is on α-D-glucose-1-phosphate thymidylyltransferase (RmlA), the first enzyme involved in the biosynthesis of L-rhamnose, of Mtb cell wall. This study aims to derive a 3D structure of RmlA by using a comparative modeling approach. Structural refinement and energy minimization of the built model have been done with molecular dynamics. The reliability assessment of the built model was carried out with various protein checking tools such as Procheck, Whatif, ProsA, Errat, and Verify 3D. The obtained model investigates the relation between the structure and function. Molecular docking interactions of Mtb-RmlA with modified EMB (ethambutol) ligands and natural substrate have revealed specific key residues Arg13, Lys23, Asn109, and Thr223 which play an important role in ligand binding and selection. Compared to all EMB ligands, EMB-1 has shown better interaction with Mtb-RmlA model. The information thus discussed above will be useful for the rational design of safe and effective inhibitors specific to RmlA enzyme pertaining to the treatment of tuberculosis. PMID:26981117

  7. Inhibition of Mycobacterium-RmlA by Molecular Modeling, Dynamics Simulation, and Docking

    Directory of Open Access Journals (Sweden)

    N. Harathi

    2016-01-01

    Full Text Available The increasing resistance to anti-tb drugs has enforced strategies for finding new drug targets against Mycobacterium tuberculosis (Mtb. In recent years enzymes associated with the rhamnose pathway in Mtb have attracted attention as drug targets. The present work is on α-D-glucose-1-phosphate thymidylyltransferase (RmlA, the first enzyme involved in the biosynthesis of L-rhamnose, of Mtb cell wall. This study aims to derive a 3D structure of RmlA by using a comparative modeling approach. Structural refinement and energy minimization of the built model have been done with molecular dynamics. The reliability assessment of the built model was carried out with various protein checking tools such as Procheck, Whatif, ProsA, Errat, and Verify 3D. The obtained model investigates the relation between the structure and function. Molecular docking interactions of Mtb-RmlA with modified EMB (ethambutol ligands and natural substrate have revealed specific key residues Arg13, Lys23, Asn109, and Thr223 which play an important role in ligand binding and selection. Compared to all EMB ligands, EMB-1 has shown better interaction with Mtb-RmlA model. The information thus discussed above will be useful for the rational design of safe and effective inhibitors specific to RmlA enzyme pertaining to the treatment of tuberculosis.

  8. Space Shuttle Propulsion Systems Plume Modeling and Simulation for the Lift-Off Computational Fluid Dynamics Model

    Science.gov (United States)

    Strutzenberg, L. L.; Dougherty, N. S.; Liever, P. A.; West, J. S.; Smith, S. D.

    2007-01-01

    This paper details advances being made in the development of Reynolds-Averaged Navier-Stokes numerical simulation tools, models, and methods for the integrated Space Shuttle Vehicle at launch. The conceptual model and modeling approach described includes the development of multiple computational models to appropriately analyze the potential debris transport for critical debris sources at Lift-Off. The conceptual model described herein involves the integration of propulsion analysis for the nozzle/plume flow with the overall 3D vehicle flowfield at Lift-Off. Debris Transport Analyses are being performed using the Shuttle Lift-Off models to assess the risk to the vehicle from Lift-Off debris and appropriately prioritized mitigation of potential debris sources to continue to reduce vehicle risk. These integrated simulations are being used to evaluate plume-induced debris environments where the multi-plume interactions with the launch facility can potentially accelerate debris particles toward the vehicle.

  9. Visualizing Structure and Dynamics of Disaccharide Simulations

    Energy Technology Data Exchange (ETDEWEB)

    Matthews, J. F.; Beckham, G. T.; Himmel, M. E.; Crowley, M. F.

    2012-01-01

    We examine the effect of several solvent models on the conformational properties and dynamics of disaccharides such as cellobiose and lactose. Significant variation in timescale for large scale conformational transformations are observed. Molecular dynamics simulation provides enough detail to enable insight through visualization of multidimensional data sets. We present a new way to visualize conformational space for disaccharides with Ramachandran plots.

  10. Dynamics and Control of Switched Electronic Systems Advanced Perspectives for Modeling, Simulation and Control of Power Converters

    CERN Document Server

    Iannelli, Luigi

    2012-01-01

    The increased efficiency and quality constraints imposed on electrical energy systems have inspired a renewed research interest in the study of formal approaches to the analysis and control of power electronics converters. Switched systems represent a useful framework for modeling these converters and the peculiarities of their operating conditions and control goals justify the specific classification of “switched electronic systems”. Indeed, idealized switched models of power converters introduce problems not commonly encountered when analyzing generic switched models or non-switched electrical networks. In that sense the analysis of switched electronic systems represents a source for new ideas and benchmarks for switched and hybrid systems generally. Dynamics and Control of Switched Electronic Systems draws on the expertise of an international group of expert contributors to give an overview of recent advances in the modeling, simulation and control of switched electronic systems. The reader is provided...

  11. A piezoelectric six-DOF vibration energy harvester based on parallel mechanism: dynamic modeling, simulation, and experiment

    Science.gov (United States)

    Yuan, G.; Wang, D. H.

    2017-03-01

    Multi-directional and multi-degree-of-freedom (multi-DOF) vibration energy harvesting are attracting more and more research interest in recent years. In this paper, the principle of a piezoelectric six-DOF vibration energy harvester based on parallel mechanism is proposed to convert the energy of the six-DOF vibration to single-DOF vibrations of the limbs on the energy harvester and output voltages. The dynamic model of the piezoelectric six-DOF vibration energy harvester is established to estimate the vibrations of the limbs. On this basis, a Stewart-type piezoelectric six-DOF vibration energy harvester is developed and explored. In order to validate the established dynamic model and the analysis results, the simulation model of the Stewart-type piezoelectric six-DOF vibration energy harvester is built and tested with different vibration excitations by SimMechanics, and some preliminary experiments are carried out. The results show that the vibration of the limbs on the piezoelectric six-DOF vibration energy harvester can be estimated by the established dynamic model. The developed Stewart-type piezoelectric six-DOF vibration energy harvester can harvest the energy of multi-directional linear vibration and multi-axis rotating vibration with resonance frequencies of 17 Hz, 25 Hz, and 47 Hz. Moreover, the resonance frequencies of the developed piezoelectric six-DOF vibration energy harvester are not affected by the direction changing of the vibration excitation.

  12. Simulating protein dynamics: Novel methods and applications

    Science.gov (United States)

    Vishal, V.

    This Ph.D dissertation describes several methodological advances in molecular dynamics (MD) simulations. Methods like Markov State Models can be used effectively in combination with distributed computing to obtain long time scale behavior from an ensemble of short simulations. Advanced computing architectures like Graphics Processors can be used to greatly extend the scope of MD. Applications of MD techniques to problems like Alzheimer's Disease and fundamental questions in protein dynamics are described.

  13. Mathematical Modeling and Dynamic Simulation of Metabolic Reaction Systems Using Metabolome Time Series Data

    Directory of Open Access Journals (Sweden)

    Kansuporn eSriyudthsak

    2016-05-01

    Full Text Available The high-throughput acquisition of metabolome data is greatly anticipated for the complete understanding of cellular metabolism in living organisms. A variety of analytical technologies have been developed to acquire large-scale metabolic profiles under different biological or environmental conditions. Time series data are useful for predicting the most likely metabolic pathways because they provide important information regarding the accumulation of metabolites, which implies causal relationships in the metabolic reaction network. Considerable effort has been undertaken to utilize these data for constructing a mathematical model merging system properties and quantitatively characterizing a whole metabolic system in toto. However, there are technical difficulties between benchmarking the provision and utilization of data. Although hundreds of metabolites can be measured, which provide information on the metabolic reaction system, simultaneous measurement of thousands of metabolites is still challenging. In addition, it is nontrivial to logically predict the dynamic behaviors of unmeasurable metabolite concentrations without sufficient information on the metabolic reaction network. Yet, consolidating the advantages of advancements in both metabolomics and mathematical modeling remain to be accomplished. This review outlines the conceptual basis of and recent advances in technologies in both the research fields. It also highlights the potential for constructing a large-scale mathematical model by estimating model parameters from time series metabolome data in order to comprehensively understand metabolism at the systems level.

  14. Molecular dynamics simulation of impact test

    Energy Technology Data Exchange (ETDEWEB)

    Akahoshi, Y. [Kyushu Inst. of Tech., Kitakyushu, Fukuoka (Japan); Schmauder, S.; Ludwig, M. [Stuttgart Univ. (Germany). Staatliche Materialpruefungsanstalt

    1998-11-01

    This paper describes an impact test by molecular dynamics (MD) simulation to evaluate embrittlement of bcc Fe at different temperatures. A new impact test model is developed for MD simulation. The typical fracture behaviors show transition from brittle to ductile fracture, and a history of the impact loads also demonstrates its transition. We conclude that the impact test by MD could be feasible. (orig.)

  15. Modelling and Simulation of the Dynamics of the Antigen-Specific T Cell Response Using Variable Structure Control Theory.

    Science.gov (United States)

    Anelone, Anet J N; Spurgeon, Sarah K

    2016-01-01

    Experimental and mathematical studies in immunology have revealed that the dynamics of the programmed T cell response to vigorous infection can be conveniently modelled using a sigmoidal or a discontinuous immune response function. This paper hypothesizes strong synergies between this existing work and the dynamical behaviour of engineering systems with a variable structure control (VSC) law. These findings motivate the interpretation of the immune system as a variable structure control system. It is shown that dynamical properties as well as conditions to analytically assess the transition from health to disease can be developed for the specific T cell response from the theory of variable structure control. In particular, it is shown that the robustness properties of the specific T cell response as observed in experiments can be explained analytically using a VSC perspective. Further, the predictive capacity of the VSC framework to determine the T cell help required to overcome chronic Lymphocytic Choriomeningitis Virus (LCMV) infection is demonstrated. The findings demonstrate that studying the immune system using variable structure control theory provides a new framework for evaluating immunological dynamics and experimental observations. A modelling and simulation tool results with predictive capacity to determine how to modify the immune response to achieve healthy outcomes which may have application in drug development and vaccine design.

  16. System Dynamics Simulation Modelling of the Impact of Technology Capital on Economic Growth of the Republic of Croatia

    Directory of Open Access Journals (Sweden)

    Ivona Milić Beran

    2013-07-01

    Full Text Available The development of science and technology plays a major role in economic growth. In some developed countries, the impact of technological advancement has reached 60-70% relative to other factors. Technology has become the main force in economic growth. Science and technology, theory and practice have become increasingly linked forming a single chain, promoting further development of technology, thus creating a need for continuous innovation and invention activities. Globalization, in particular the globalization of the economy, is a direct result of the scientific and technological revolution which creates links and scope for further development of the productive forces. The underlying driving force of globalization is technological development which makes the world a smaller place, both in terms of space and time, bringing qualitative and quantitative changes to the economic, political and cultural fields. System dynamics simulation modelling is one of the most suitable and effective scientific methods for modelling the dynamics of complex, non-linear natural, economic and technical systems. It enables monitoring and assessment of the impact of technology capital on economic growth. In creating a system dynamics simulation model of the impact of technology capital on economic growth of the Republic of Croatia we have created a structure diagram, mental-verbal model and mathematical model for the period between 1999 and 2009. Since system dynamics simulation model provides answers to the “what if” questions, two scenarios were constructed to analyse the economic growth influenced by technology capital change. The first scenario gives an answer to the question what would have happened to the economic growth of Croatia in the relevant period had there been a steady increase in investment in research and development, the implementation of advanced technology and investment in general. The second scenario gives an answer to the question what

  17. Calibration of nonlocal strain gradient shell model for buckling analysis of nanotubes using molecular dynamics simulations

    Science.gov (United States)

    Mehralian, Fahimeh; Tadi Beni, Yaghoub; Karimi Zeverdejani, Mehran

    2017-09-01

    The present paper is concerned with the applicability of nonlocal strain gradient theory for axial buckling analysis of nanotubes. The first order shear deformation theory with the von Kármán geometrical nonlinearity is utilized to establish theoretical formulations. The governing equations and boundary conditions are derived using the minimum potential energy principle. As main purpose of this study, the small length scale parameters are calibrated for the axial buckling problem of carbon nanotubes (CNTs) using molecular dynamics (MDs) simulations. Further the influences of different geometrical and material parameters, such as length and thickness ratio as well as small length scale parameters on the buckling response of nanotubes are studied. It is indicated that the effect of small length scale parameters on the critical buckling load becomes more prominent by increasing thickness and decreasing length ratio. Moreover, the calibrated small length scale parameters presented herein would be useful for the purpose of applying the nonlocal strain gradient theory for the analysis of nanotubes. The calibrated nonlocal strain gradient theory presented herein should be useful for researchers who are using the nonlocal strain gradient shell theories for analysis of micro/nanotubes.

  18. Shock simulations of a single-site coarse-grain RDX model using the dissipative particle dynamics method with reactivity

    Science.gov (United States)

    Sellers, Michael S.; Lísal, Martin; Schweigert, Igor; Larentzos, James P.; Brennan, John K.

    2017-01-01

    In discrete particle simulations, when an atomistic model is coarse-grained, a tradeoff is made: a boost in computational speed for a reduction in accuracy. The Dissipative Particle Dynamics (DPD) methods help to recover lost accuracy of the viscous and thermal properties, while giving back a relatively small amount of computational speed. Since its initial development for polymers, one of the most notable extensions of DPD has been the introduction of chemical reactivity, called DPD-RX. In 2007, Maillet, Soulard, and Stoltz introduced implicit chemical reactivity in DPD through the concept of particle reactors and simulated the decomposition of liquid nitromethane. We present an extended and generalized version of the DPD-RX method, and have applied it to solid hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX). Demonstration simulations of reacting RDX are performed under shock conditions using a recently developed single-site coarse-grain model and a reduced RDX decomposition mechanism. A description of the methods used to simulate RDX and its transition to hot product gases within DPD-RX is presented. Additionally, we discuss several examples of the effect of shock speed and microstructure on the corresponding material chemistry.

  19. Molecular Dynamics Simulation Study of Parallel Telomeric DNA Quadruplexes at Different Ionic Strengths: Evaluation of Water and Ion Models.

    Science.gov (United States)

    Rebič, Matúš; Laaksonen, Aatto; Šponer, Jiří; Uličný, Jozef; Mocci, Francesca

    2016-08-04

    Most molecular dynamics (MD) simulations of DNA quadruplexes have been performed under minimal salt conditions using the Åqvist potential parameters for the cation with the TIP3P water model. Recently, this combination of parameters has been reported to be problematic for the stability of quadruplex DNA, especially caused by the ion interactions inside or near the quadruplex channel. Here, we verify how the choice of ion parameters and water model can affect the quadruplex structural stability and the interactions with the ions outside the channel. We have performed a series of MD simulations of the human full-parallel telomeric quadruplex by neutralizing its negative charge with K(+) ions. Three combinations of different cation potential parameters and water models have been used: (a) Åqvist ion parameters, TIP3P water model; (b) Joung and Cheatham ion parameters, TIP3P water model; and (c) Joung and Cheatham ion parameters, TIP4Pew water model. For the combinations (b) and (c), the effect of the ionic strength has been evaluated by adding increasing amounts of KCl salt (50, 100, and 200 mM). Two independent simulations using the Åqvist parameters with the TIP3P model show that this combination is clearly less suited for the studied quadruplex with K(+) as counterions. In both simulations, one ion escapes from the channel, followed by significant deformation of the structure, leading to deviating conformation compared to that in the reference crystallographic data. For the other combinations of ion and water potentials, no tendency is observed for the channel ions to escape from the quadruplex channel. In addition, the internal mobility of the three loops, torsion angles, and counterion affinity have been investigated at varied salt concentrations. In summary, the selection of ion and water models is crucial as it can affect both the structure and dynamics as well as the interactions of the quadruplex with its counterions. The results obtained with the TIP4Pew

  20. Predictive modeling of multicellular structure formation by using Cellular Particle Dynamics simulations

    Science.gov (United States)

    McCune, Matthew; Shafiee, Ashkan; Forgacs, Gabor; Kosztin, Ioan

    2014-03-01

    Cellular Particle Dynamics (CPD) is an effective computational method for describing and predicting the time evolution of biomechanical relaxation processes of multicellular systems. A typical example is the fusion of spheroidal bioink particles during post bioprinting structure formation. In CPD cells are modeled as an ensemble of cellular particles (CPs) that interact via short-range contact interactions, characterized by an attractive (adhesive interaction) and a repulsive (excluded volume interaction) component. The time evolution of the spatial conformation of the multicellular system is determined by following the trajectories of all CPs through integration of their equations of motion. CPD was successfully applied to describe and predict the fusion of 3D tissue construct involving identical spherical aggregates. Here, we demonstrate that CPD can also predict tissue formation involving uneven spherical aggregates whose volumes decrease during the fusion process. Work supported by NSF [PHY-0957914]. Computer time provided by the University of Missouri Bioinformatics Consortium.

  1. A model for plasticity kinetics and its role in simulating the dynamic behavior of Fe at high strain rates

    Energy Technology Data Exchange (ETDEWEB)

    Colvin, J D; Minich, R W; Kalantar, D H

    2007-03-29

    The recent diagnostic capability of the Omega laser to study solid-solid phase transitions at pressures greater than 10 GPa and at strain rates exceeding 10{sup 7} s{sup -1} has also provided valuable information on the dynamic elastic-plastic behavior of materials. We have found, for example, that plasticity kinetics modifies the effective loading and thermodynamic paths of the material. In this paper we derive a kinetics equation for the time-dependent plastic response of the material to dynamic loading, and describe the model's implementation in a radiation-hydrodynamics computer code. This model for plasticity kinetics incorporates the Gilman model for dislocation multiplication and saturation. We discuss the application of this model to the simulation of experimental velocity interferometry data for experiments on Omega in which Fe was shock compressed to pressures beyond the {alpha}-to-{var_epsilon} phase transition pressure. The kinetics model is shown to fit the data reasonably well in this high strain rate regime and further allows quantification of the relative contributions of dislocation multiplication and drag. The sensitivity of the observed signatures to the kinetics model parameters is presented.

  2. Molecular Modeling and Dynamic Simulation of Arabidopsis Thaliana Carotenoid Cleavage Dioxygenase Gene: A Comparison with Bixa orellana and Crocus Sativus.

    Science.gov (United States)

    Priya, R; Sneha, P; Rivera Madrid, Renata; Doss, C George Priya; Singh, Pooja; Siva, Ramamoorthy

    2017-09-01

    Carotenoid cleavage dioxygenase (CCD) gene, ubiquitously found in numerous types of plants, are eminent in synthesizing the various volatile compounds (β-ionone, C13 -norisoprenoid, geranylacetone) known as apocarotenoids. These apocarotenoids have various biological functions such as volatile signals, allelopathic interaction and plant defense. In Arabidopsis genome sequence, four potential CCD genes have been identified namely CCD1, CCD4, CCD7, and CCD8. These four genes give rise to diverse biological functions with almost similar sequence identity. In this investigation, an in silico analysis was proposed to study CCD proteins in Arabidopsis thaliana, aiming at constructing three-dimensional (3D) structure for CCD1 proteins of Bixa orellana and Crocus sativus to observe the structural difference among AtCCD (A. thaliana CCD) proteins. The quality of modeled structures was evaluated using RAMPAGE, PSVS protein validation server and Q Mean server. Finally, we utilised molecular dynamics simulation to identify the stability of the predicted CCD protein structures. The molecular dynamic simulation also revealed that AtCCD4 protein showed lesser stability when compared to other CCD proteins. Overall results from molecular dynamics analysis predicted that BoCCD1, CsCCD1, and AtCCD1 show similar structural characteristics. J. Cell. Biochem. 118: 2712-2721, 2017. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  3. Molecular dynamics simulations of the aqueous interface with the [BMI][PF6] ionic liquid: Comparison of different solvent models.

    Science.gov (United States)

    Chevrot, G; Schurhammer, R; Wipff, G

    2006-09-28

    We report a Molecular Dynamics (MD) study of the interface between water and the hygroscopic room temperature Ionic Liquid "IL" [BMI][PF6] (1-butyl-3-methyl-imidazolium hexafluorophosphate), comparing the TIP3P, SPC/E and TIP5P models for water and two IL models where the ions are +/-1 or +/-0.9 charged. A recent MD study (A. Chaumont, R. Schurhammer and G. Wipff, J. Phys. Chem. B, 2005, 109, 18964) showed that using TIP3P water in conjunction with the IL(+/-1) model led to water-IL mixing without forming an interface, whereas a biphasic system could be obtained with the IL(+/-0.9) model. With the TIP5P and SPC/E models, the juxtaposed aqueous and IL phases are found to remain distinct for at least 20 ns. The resulting IL humidity, exaggerated with the IL(+/-1) model, is in better agreement with experiment using the IL(+/-0.9) model. We also report demixing simulations on the "randomly mixed" liquids, using the IL(+/-0.9) model for the ionic liquid. With the three tested water models, the phases separate very slowly ( approximately 20 ns or more) compared to "classical" chloroform-water mixtures (less than 1 ns), leading to biphasic systems similar to those obtained after equilibration of the juxtaposed liquids. The characteristics of the interface (size, polarity, ion orientation, electrostatic potential) are compared with the different models. Possible reasons why, among the three tested water models, the widely-used TIP3P model exaggerates the inter-solvent mixing, are analyzed. The difficulty in computationally and experimentally equilibrating water-IL mixtures is attributed to the slow dynamics and micro-heterogeneity of the IL and to the different states of water in the IL phase.

  4. Structural relaxation and diffusion in a model colloid-polymer mixture: dynamical density functional theory and simulation

    Science.gov (United States)

    Stopper, Daniel; Roth, Roland; Hansen-Goos, Hendrik

    2016-11-01

    Within the Asakura-Oosawa model, we study structural relaxation in mixtures of colloids and polymers subject to Brownian motion in the overdamped limit. We obtain the time evolution of the self and distinct parts of the van Hove distribution function G(r,t) by means of dynamical density functional theory (DDFT) using an accurate free-energy functional based on Rosenfeld’s fundamental measure theory. In order to remove unphysical interactions within the self part, we extend the recently proposed quenched functional framework (Stopper et al 2015 J. Chem. Phys. 143 181105) toward mixtures. In addition, we obtain results for the long-time self diffusion coefficients of colloids and polymers from dynamic Monte Carlo simulations, which we incorporate into the DDFT. From the resulting DDFT equations we calculate G(r, t), which we find to agree very well with our simulations. In particular, we examine the influence of polymers which are slow relative to the colloids—a scenario for which both DDFT and simulation show a significant peak forming at r  =  0 in the colloid-colloid distribution function, akin to experimental findings involving gelation of colloidal suspensions. Moreover, we observe that, in the presence of slow polymers, the long-time self diffusivity of the colloids displays a maximum at an intermediate colloid packing fraction. This behavior is captured by a simple semi-empirical formula, which provides an excellent description of the data.

  5. Hidden attractors in dynamical models of phase-locked loop circuits: Limitations of simulation in MATLAB and SPICE

    Science.gov (United States)

    Kuznetsov, N. V.; Leonov, G. A.; Yuldashev, M. V.; Yuldashev, R. V.

    2017-10-01

    During recent years it has been shown that hidden oscillations, whose basin of attraction does not overlap with small neighborhoods of equilibria, may significantly complicate simulation of dynamical models, lead to unreliable results and wrong conclusions, and cause serious damage in drilling systems, aircrafts control systems, electromechanical systems, and other applications. This article provides a survey of various phase-locked loop based circuits (used in satellite navigation systems, optical, and digital communication), where such difficulties take place in MATLAB and SPICE. Considered examples can be used for testing other phase-locked loop based circuits and simulation tools, and motivate the development and application of rigorous analytical methods for the global analysis of phase-locked loop based circuits.

  6. Dynamic and fluid-structure interaction simulations of bioprosthetic heart valves using parametric design with T-splines and Fung-type material models

    Science.gov (United States)

    Hsu, Ming-Chen; Kamensky, David; Xu, Fei; Kiendl, Josef; Wang, Chenglong; Wu, Michael C. H.; Mineroff, Joshua; Reali, Alessandro; Bazilevs, Yuri; Sacks, Michael S.

    2015-06-01

    This paper builds on a recently developed immersogeometric fluid-structure interaction (FSI) methodology for bioprosthetic heart valve (BHV) modeling and simulation. It enhances the proposed framework in the areas of geometry design and constitutive modeling. With these enhancements, BHV FSI simulations may be performed with greater levels of automation, robustness and physical realism. In addition, the paper presents a comparison between FSI analysis and standalone structural dynamics simulation driven by prescribed transvalvular pressure, the latter being a more common modeling choice for this class of problems. The FSI computation achieved better physiological realism in predicting the valve leaflet deformation than its standalone structural dynamics counterpart.

  7. Chemistry and dynamics of the Arctic winter 2015/2016: Simulations with the Chemistry-Climate Model EMAC

    Science.gov (United States)

    Khosrawi, Farahnaz; Kirner, Ole; Sinnhuber, Bjoern-Martin; Ruhnke, Roland; Hoepfner, Michael; Woiwode, Wolfgang; Oelhaf, Hermann; Santee, Michelle L.; Manney, Gloria L.; Froidevaux, Lucien; Murtagh, Donal; Braesicke, Peter

    2016-04-01

    Model simulations of the Arctic winter 2015/2016 were performed with the atmospheric chemistry-climate model ECHAM5/MESSy Atmospheric Chemistry (EMAC) for the POLSTRACC (Polar Stratosphere in a Changing Climate) project. The POLSTRACC project is a HALO mission (High Altitude and LOng Range Research Aircraft) that aims to investigate the structure, composition and evolution of the Arctic Upper Troposphere Lower Stratosphere (UTLS) in a changing climate. Especially, the chemical and physical processes involved in Arctic stratospheric ozone depletion, transport and mixing processes in the UTLS at high latitudes, polar stratospheric clouds as well as cirrus clouds are investigated. The model simulations were performed with a resolution of T42L90, corresponding to a quadratic Gaussian grid of approximately 2.8°× 2.8° degrees in latitude and longitude, and 90 vertical layers from the surface up to 0.01 hPa (approx. 80 km). A Newtonian relaxation technique of the prognostic variables temperature, vorticity, divergence and surface pressure towards ECMWF data was applied above the boundary layer and below 10 hPa, in order to nudge the model dynamics towards the observed meteorology. During the Arctic winter 2015/2016 a stable vortex formed in early December, with a cold pool where temperatures reached below the Nitric Acid Trihydrate (NAT) existence temperature of 195 K, thus allowing Polar Stratospheric Clouds (PSCs) to form. The early winter has been exceptionally cold and satellite observations indicate that sedimenting PSC particles have lead to denitrification as well as dehydration of stratospheric layers. In this presentation an overview of the chemistry and dynamics of the Arctic winter 2015/2016 as simulated with EMAC will be given and comparisons to satellite observations such as e.g. Aura/MLS and Odin/SMR will be shown.

  8. Modelling phosphorus (P), sulfur (S) and iron (Fe) interactions for dynamic simulations of anaerobic digestion processes

    DEFF Research Database (Denmark)

    Flores Alsina, Xavier; Solon, Kimberly; Kazadi Mbamba, Christian

    2016-01-01

    This paper proposes a series of extensions to functionally upgrade the IWA Anaerobic Digestion Model No. 1 (ADM1) to allow for plant-wide phosphorus (P) simulation. The close interplay between the P, sulfur (S) and iron (Fe) cycles requires a substantial (and unavoidable) increase in model......) inhibition effect and stripping to the gas phase (GH2S). The third extension (A3) accounts for chemical iron (III) (SFe 3+) reduction to iron (II) (SFe 2+) using hydrogen (SH2) and sulfides (SIS) as electron donors. A set of pre/post interfaces between the Activated Sludge Model No. 2d (ASM2d) and ADM1...... to form (or not) precipitation products. Implementations A1 and A2,1/A2,2 lead to a reduction in the predicted methane/biogas production (and potential energy recovery) compared to reference ADM1 predictions (A0). This reduction is attributed to two factors: (1) loss of electron equivalents due to sulfate...

  9. Dynamic Modeling, Control and Simulation of a Wind and PV Hybrid System for Grid Connected Application Using MATLAB

    Directory of Open Access Journals (Sweden)

    D. Mahesh Naik

    2014-07-01

    Full Text Available This paper proposes a dynamic modeling and control strategy for a grid connected hybrid wind and photovoltaic (PV energy system inter-connected to electrical grid through power electronic interface. A gearless permanent magnet synchronous generator (PMSG is used to capture the maximum wind energy. The PV and wind systems are connected dc-side of the voltage source inverter through a boost converter individually and maintain a fixed dc output at dc link. A proper control scheme is required to operate power converters to match up the grid connection requirements. This study considered the performance of modeled hybrid system under different case scenarios. All simulation models are developed using MATLAB/Simulink.

  10. Simulating boreal forest carbon dynamics after stand-replacing fire disturbance: insights from a global process-based vegetation model

    Directory of Open Access Journals (Sweden)

    C. Yue

    2013-04-01

    Full Text Available Stand-replacing fires are the dominant fire type in North American boreal forest and leave a historical legacy of a mosaic landscape of different aged forest cohorts. To accurately quantify the role of fire in historical and current regional forest carbon balance using models, one needs to explicitly simulate the new forest cohort that is established after fire. The present study adapted the global process-based vegetation model ORCHIDEE to simulate boreal forest fire CO2 emissions and follow-up recovery after a stand-replacing fire, with representation of postfire new cohort establishment, forest stand structure and the following self-thinning process. Simulation results are evaluated against three clusters of postfire forest chronosequence observations in Canada and Alaska. Evaluation variables for simulated postfire carbon dynamics include: fire carbon emissions, CO2 fluxes (gross primary production, total ecosystem respiration and net ecosystem exchange, leaf area index (LAI, and biometric measurements (aboveground biomass carbon, forest floor carbon, woody debris carbon, stand individual density, stand basal area, and mean diameter at breast height. The model simulation results, when forced by local climate and the atmospheric CO2 history on each chronosequence site, generally match the observed CO2 fluxes and carbon stock data well, with model-measurement mean square root of deviation comparable with measurement accuracy (for CO2 flux ~100 g C m−2 yr−1, for biomass carbon ~1000 g C m−2 and for soil carbon ~2000 g C m−2. We find that current postfire forest carbon sink on evaluation sites observed by chronosequence methods is mainly driven by historical atmospheric CO2 increase when forests recover from fire disturbance. Historical climate generally exerts a negative effect, probably due to increasing water stress caused by significant temperature increase without sufficient increase in precipitation. Our simulation results

  11. A coupling model to simulate the dynamic process of blister-actuated nanosecond laser-induced forward transfer

    Science.gov (United States)

    Hu, Yongxiang; Cheng, Han; Xu, Jiaxi; Yao, Zhenqiang

    2017-08-01

    The modeling of laser-induced forward transfer process (LIFT) is helpful to understand and optimize its complex transfer process. In this work, a coupling model is developed to investigate the dynamic response of a thin polymer layer used as the release layer in the blister-actuated LIFT. In this model, the vapor pressure generated by nanosecond laser irradiation is computed through coupling with the transient vapor volume obtained from different step durations to simulate the dynamic blister formation. And the model is validated by experiments on polyimide film irradiated with different laser fluences, which is found to be capable of providing a consistent prediction of blister profiles under several laser conditions. The calibrated energy conversion ratios imply that laser pulse energy is mainly allocated for the heating and vaporizing of polymers, but increasing laser fluence can make this expense gradually saturated to allow more pulse energy to increase the vapor pressure. Transient pressure development from the coupling model is observed to increase rapidly within the pulse duration, but then to decrease because of vapor expansion. Forward velocity in axial direction is also observed to increase with laser fluence. The maximum velocity is possible to exceed the sound velocity under a high laser fluence. And the thin polymer layer is more preferred to obtain a high transfer velocity.

  12. Single molecule dynamics in a virtual cell: a three-dimensional model that produces simulated fluorescence video-imaging data.

    Science.gov (United States)

    Mashanov, Gregory I

    2014-09-06

    The analysis of single molecule imaging experiments is complicated by the stochastic nature of single molecule events, by instrument noise and by the limited information which can be gathered about any individual molecule observed. Consequently, it is important to cross check experimental results using a model simulating single molecule dynamics (e.g. movements and binding events) in a virtual cell-like environment. The output of such a model should match the real data format allowing researchers to compare simulated results with the real experiments. The proposed model exploits the advantages of 'object-oriented' computing. First of all, the ability to create and manipulate a number of classes, each containing an arbitrary number of single molecule objects. These classes may include objects moving within the 'cytoplasm'; objects moving at the 'plasma membrane'; and static objects located inside the 'body'. The objects of a given class can interact with each other and/or with the objects of other classes according to their physical and chemical properties. Each model run generates a sequence of images, each containing summed images of all fluorescent objects emitting light under given illumination conditions with realistic levels of noise and emission fluctuations. The model accurately reproduces reported single molecule experiments and predicts the outcome of future experiments.

  13. Simulating the dynamics of polycyclic aromatic hydrocarbon (PAH) in contaminated soil through composting by COP-Compost model.

    Science.gov (United States)

    Zhang, Yuan; Guan, Yidong; Shi, Qi

    2015-02-01

    Organic pollutants (OPs) are potentially present in composts, and the assessment of their content and bioaccessibility in these composts is of paramount importance to minimize the risk of soil contamination and improve soil fertility. In this work, integration of the dynamics of organic carbon (OC) and OPs in an overall experimental framework is first proposed and adopted to validate the applicability of the COP-Compost model and to calibrate the model parameters on the basis of what has been achieved with the COP-Compost model. The COP-Compost model was evaluated via composting experiments containing 16 US Environmental Protection Agency (USEPA) polycyclic aromatic hydrocarbons (PAHs) and the sorption coefficient (Kd) values of two types of OP: fluorenthene (FLT) and pyrene (PHE). In our study, these compounds are used to characterize the sequential extraction and are quantified as soluble, sorbed, and non-extractable fractions. The model was calibrated, and coupling the OC and OP modules improved the simulation of the OP behavior and bioaccessibility during composting. The results show good agreement between the simulated and experimental results describing the evolution of different organic pollutants using the OP module, as well as the coupling module. However, no clear relationship is found between the Kd and the property of organic fractions. Further estimation of parameters is still necessary to modify the insufficiency of this present research.

  14. A Computer Model for the Simulation of Nonspherical Particle Dynamics in the Human Respiratory Tract

    Directory of Open Access Journals (Sweden)

    Robert Sturm

    2012-01-01

    Full Text Available In the study presented here deposition of spheres and nonspherical particles with various aspect ratios (0.01–100 in the human respiratory tract was theoretically modeled. Shape of the nonspherical particles was considered by the application of the latest aerodynamic diameter concepts. Particle deposition was predicted by using a stochastic model of the lung geometry and simulating particle transport trajectories according to the random-walk algorithm. Concerning fibers total deposition is significantly enhanced with respect to that of spheres for μm-sized particles, whereby at normal breathing conditions peripheral lung compartments serve as primary deposition targets. In the case of oblate disks, total deposition becomes mostly remarkable for submicron particles, with the bronchioli and alveoli being targeted to a high extent. Enhancement of the aerodynamic diameter and/or flow rate generally causes a displacement of deposition maxima from peripheral to more proximal lung regions. From these findings, it can be concluded that these particle classes may represent tremendous occupational hazards, especially if they are attached with radioactive elements or heavy metals.

  15. Similarities and differences of serotonin and its precursors in their interactions with model membranes studied by molecular dynamics simulation

    Science.gov (United States)

    Wood, Irene; Martini, M. Florencia; Pickholz, Mónica

    2013-08-01

    In this work, we report a molecular dynamics (MD) simulations study of relevant biological molecules as serotonin (neutral and protonated) and its precursors, tryptophan and 5-hydroxy-tryptophan, in a fully hydrated bilayer of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphatidyl-choline (POPC). The simulations were carried out at the fluid lamellar phase of POPC at constant pressure and temperature conditions. Two guest molecules of each type were initially placed at the water phase. We have analyzed, the main localization, preferential orientation and specific interactions of the guest molecules within the bilayer. During the simulation run, the four molecules were preferentially found at the water-lipid interphase. We found that the interactions that stabilized the systems are essentially hydrogen bonds, salt bridges and cation-π. None of the guest molecules have access to the hydrophobic region of the bilayer. Besides, zwitterionic molecules have access to the water phase, while protonated serotonin is anchored in the interphase. Even taking into account that these simulations were done using a model membrane, our results suggest that the studied molecules could not cross the blood brain barrier by diffusion. These results are in good agreement with works that show that serotonin and Trp do not cross the BBB by simple diffusion.

  16. A decision support tool for sustainable planning of urban water systems: presenting the Dynamic Urban Water Simulation Model.

    Science.gov (United States)

    Willuweit, Lars; O'Sullivan, John J

    2013-12-15

    Population growth, urbanisation and climate change represent significant pressures on urban water resources, requiring water managers to consider a wider array of management options that account for economic, social and environmental factors. The Dynamic Urban Water Simulation Model (DUWSiM) developed in this study links urban water balance concepts with the land use dynamics model MOLAND and the climate model LARS-WG, providing a platform for long term planning of urban water supply and water demand by analysing the effects of urbanisation scenarios and climatic changes on the urban water cycle. Based on potential urbanisation scenarios and their effects on a city's water cycle, DUWSiM provides the functionality for assessing the feasibility of centralised and decentralised water supply and water demand management options based on forecasted water demand, stormwater and wastewater generation, whole life cost and energy and potential for water recycling. DUWSiM has been tested using data from Dublin, the capital of Ireland, and it has been shown that the model is able to satisfactorily predict water demand and stormwater runoff.

  17. Energy transfers and spectral eddy viscosity in large-eddy simulations of homogeneous isotropic turbulence: Comparison of dynamic Smagorinsky and multiscale models over a range of discretizations

    NARCIS (Netherlands)

    Hughes, T.J.R.; Wells, G.N.; Wray, A.A.

    2004-01-01

    Energy transfers within large-eddy simulation (LES) and direct numerical simulation (DNS) grids are studied. The spectral eddy viscosity for conventional dynamic Smagorinsky and variational multiscale LES methods are compared with DNS results. Both models underestimate the DNS results for a very coa

  18. Modeling sorption and diffusion of organic sorbate in hexadecyltrimethylammonium-modified clay nanopores - a molecular dynamics simulation study.

    Science.gov (United States)

    Zhao, Qian; Burns, Susan E

    2013-03-19

    Organoclays are highly sorptive engineered materials that can be used as amendments in barrier systems or geosynthetic liners. The performance of confining and isolating the nonpolar organic contaminants by those barrier/lining systems is essentially controlled by the process of organic contaminant mass transport in nanopores of organoclays. In this article, we use molecular dynamics (MD) simulations to study the sorption and diffusion of organic sorbates in interlayers of sodium montmorillonite and hexadecyltrimethylammonium (HDTMA(+))-modified montmorillonite clays. Simulated system consisted of the clay framework, interlayer organic cation, water, and organic sorbate. Their interactions were addressed by the combined force field of ClayFF, constant-valence force field, and SPC water model. Simulation results indicated that in HDTMA coated clay nanopores, diffusion of nonpolar species benzene was slowed because they were subjected to influence of both the pore wall and the HDTMA surfactant. This suggested the nonpolar organic compound diffusion in organophilic clays can be affected by molecular size of diffusive species, clay pore size, and organic surfactant loading. Additionally, a model that connected the diffusion rate of organic compounds in the bulk organoclay matrix with macropores and nanopores was established. The impact of intercalated organic cations on the diffusion dominated mass transport of organic compounds yielded insight into the prediction of the apparent diffusion behavior of organic compounds in organic-modified clays.

  19. Hybrid approach combining dissipative particle dynamics and finite-difference diffusion model: simulation of reactive polymer coupling and interfacial polymerization.

    Science.gov (United States)

    Berezkin, Anatoly V; Kudryavtsev, Yaroslav V

    2013-10-21

    A novel hybrid approach combining dissipative particle dynamics (DPD) and finite difference (FD) solution of partial differential equations is proposed to simulate complex reaction-diffusion phenomena in heterogeneous systems. DPD is used for the detailed molecular modeling of mass transfer, chemical reactions, and phase separation near the liquid∕liquid interface, while FD approach is applied to describe the large-scale diffusion of reactants outside the reaction zone. A smooth, self-consistent procedure of matching the solute concentration is performed in the buffer region between the DPD and FD domains. The new model is tested on a simple model system admitting an analytical solution for the diffusion controlled regime and then applied to simulate practically important heterogeneous processes of (i) reactive coupling between immiscible end-functionalized polymers and (ii) interfacial polymerization of two monomers dissolved in immiscible solvents. The results obtained due to extending the space and time scales accessible to modeling provide new insights into the kinetics and mechanism of those processes and demonstrate high robustness and accuracy of the novel technique.

  20. Dynamic Fracture Simulations of Explosively Loaded Cylinders

    Energy Technology Data Exchange (ETDEWEB)

    Arthur, Carly W. [Univ. of California, Davis, CA (United States). Dept. of Civil and Environmental Engineering; Goto, D. M. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

    2015-11-30

    This report documents the modeling results of high explosive experiments investigating dynamic fracture of steel (AerMet® 100 alloy) cylinders. The experiments were conducted at Lawrence Livermore National Laboratory (LLNL) during 2007 to 2008 [10]. A principal objective of this study was to gain an understanding of dynamic material failure through the analysis of hydrodynamic computer code simulations. Two-dimensional and three-dimensional computational cylinder models were analyzed using the ALE3D multi-physics computer code.

  1. Simulating boreal forest carbon dynamics after stand-replacing fire disturbance: insights from a global process-based vegetation model

    Science.gov (United States)

    Yue, C.; Ciais, P.; Luyssaert, S.; Cadule, P.; Harden, J.; Randerson, J.; Bellassen, V.; Wang, T.; Piao, S.L.; Poulter, B.; Viovy, N.

    2013-01-01

    Stand-replacing fires are the dominant fire type in North American boreal forests. They leave a historical legacy of a mosaic landscape of different aged forest cohorts. This forest age dynamics must be included in vegetation models to accurately quantify the role of fire in the historical and current regional forest carbon balance. The present study adapted the global process-based vegetation model ORCHIDEE to simulate the CO2 emissions from boreal forest fire and the subsequent recovery after a stand-replacing fire; the model represents postfire new cohort establishment, forest stand structure and the self-thinning process. Simulation results are evaluated against observations of three clusters of postfire forest chronosequences in Canada and Alaska. The variables evaluated include: fire carbon emissions, CO2 fluxes (gross primary production, total ecosystem respiration and net ecosystem exchange), leaf area index, and biometric measurements (aboveground biomass carbon, forest floor carbon, woody debris carbon, stand individual density, stand basal area, and mean diameter at breast height). When forced by local climate and the atmospheric CO2 history at each chronosequence site, the model simulations generally match the observed CO2 fluxes and carbon stock data well, with model-measurement mean square root of deviation comparable with the measurement accuracy (for CO2 flux ~100 g C m−2 yr−1, for biomass carbon ~1000 g C m−2 and for soil carbon ~2000 g C m−2). We find that the current postfire forest carbon sink at the evaluation sites, as observed by chronosequence methods, is mainly due to a combination of historical CO2 increase and forest succession. Climate change and variability during this period offsets some of these expected carbon gains. The negative impacts of climate were a likely consequence of increasing water stress caused by significant temperature increases that were not matched by concurrent increases in precipitation. Our simulation

  2. Simulating boreal forest carbon dynamics after stand-replacing fire disturbance: insights from a global process-based vegetation model

    Science.gov (United States)

    Yue, C.; Ciais, P.; Luyssaert, S.; Cadule, P.; Harden, J.; Randerson, J.; Bellassen, V.; Wang, T.; Piao, S. L.; Poulter, B.; Viovy, N.

    2013-12-01

    Stand-replacing fires are the dominant fire type in North American boreal forests. They leave a historical legacy of a mosaic landscape of different aged forest cohorts. This forest age dynamics must be included in vegetation models to accurately quantify the role of fire in the historical and current regional forest carbon balance. The present study adapted the global process-based vegetation model ORCHIDEE to simulate the CO2 emissions from boreal forest fire and the subsequent recovery after a stand-replacing fire; the model represents postfire new cohort establishment, forest stand structure and the self-thinning process. Simulation results are evaluated against observations of three clusters of postfire forest chronosequences in Canada and Alaska. The variables evaluated include: fire carbon emissions, CO2 fluxes (gross primary production, total ecosystem respiration and net ecosystem exchange), leaf area index, and biometric measurements (aboveground biomass carbon, forest floor carbon, woody debris carbon, stand individual density, stand basal area, and mean diameter at breast height). When forced by local climate and the atmospheric CO2 history at each chronosequence site, the model simulations generally match the observed CO2 fluxes and carbon stock data well, with model-measurement mean square root of deviation comparable with the measurement accuracy (for CO2 flux ~100 g C m-2 yr-1, for biomass carbon ~1000 g C m-2 and for soil carbon ~2000 g C m-2). We find that the current postfire forest carbon sink at the evaluation sites, as observed by chronosequence methods, is mainly due to a combination of historical CO2 increase and forest succession. Climate change and variability during this period offsets some of these expected carbon gains. The negative impacts of climate were a likely consequence of increasing water stress caused by significant temperature increases that were not matched by concurrent increases in precipitation. Our simulation results

  3. VOF simulations of the contact angle dynamics during the drop spreading: Standard models and a new wetting force model

    OpenAIRE

    Malgarinos, I.; Nikolopoulos, N.; Marengo, M.; Antonini, C.; Gavaises, M.

    2014-01-01

    Introduction In this study,a novel numerical implementation for the adhesion of liquid droplets impacting normally on solid dry surfaces is presented. The advantage of this new approach, compared to the majority of existing models, is that the dynamic contact angle forming during the surface wetting process is not inserted as a boundary condition, but is derived implicitly by the induced fluid flow characteristics (interface shape) and the adhesion physics of the gas-liquid-surface interfa...

  4. Dynamic simulation of vegetation abundance in a reservoir riparian zone using a sub-pixel Markov model

    Science.gov (United States)

    Gong, Zhaoning; Cui, Tianxiang; Pu, Ruiliang; Lin, Chuan; Chen, Yuzhu

    2015-03-01

    Vegetation abundance is a significant indicator for measuring the coverage of plant community. It is also a fundamental data for the evaluation of a reservoir riparian zone eco-environment. In this study, a sub-pixel Markov model was introduced and applied to simulate dynamics of vegetation abundance in the Guanting Reservoir Riparian zone based on seven Landsat Thematic Mapper/Enhanced Thematic Mapper Plus/Operational Land Imager data acquired between 2001 and 2013. Our study extended Markov model's application from a traditional regional scale to a sub-pixel scale. Firstly, Linear Spectral Mixture Analysis (LSMA) was used to obtain fractional images with a five-endmember model consisting of terrestrial plants, aquatic plants, high albedo, low albedo, and bare soil. Then, a sub-pixel transitive probability matrix was calculated. Based on the matrix, we simulated statuses of vegetation abundance in 2010 and 2013, which were compared with the results created by LSMA. Validations showed that there were only slight differences between the LSMA derived results and the simulated terrestrial plants fractional images for both 2010 and 2013, while obvious differences existed for aquatic plants fractional images, which might be attributed to a dramatically diversity of water level and water discharge between 2001 and 2013. Moreover, the sub-pixel Markov model could lead to an RMSE (Root Mean Square Error) of 0.105 and an R2 of 0.808 for terrestrial plants, and an RMSE of 0.044 and an R2 of 0.784 for aquatic plants in 2010. For the simulated results with the 2013 image, an RMSE of 0.126 and an R2 of 0.768 could be achieved for terrestrial plants, and an RMSE of 0.086 and an R2 of 0.779 could be yielded for aquatic plants. These results suggested that the sub-pixel Markov model could yield a reasonable result in a short period. Additionally, an analysis of dynamics of vegetation abundance from 2001 to 2020 indicated that there existed an increasing trend for the average

  5. Dynamics of capillary condensation in lattice gas models of confined fluids: A comparison of dynamic mean field theory with dynamic Monte Carlo simulations

    Science.gov (United States)

    Edison, John R.; Monson, Peter A.

    2013-06-01

    This article addresses the accuracy of a dynamic mean field theory (DMFT) for fluids in porous materials [P. A. Monson, J. Chem. Phys. 128, 084701 (2008)], 10.1063/1.2837287. The theory is used to study the relaxation processes of fluids in pores driven by step changes made to a bulk reservoir in contact with the pore. We compare the results of the DMFT to those obtained by averaging over large numbers of dynamic Monte Carlo (DMC) simulation trajectories. The problem chosen for comparison is capillary condensation in slit pores, driven by step changes in the chemical potential in the bulk reservoir and involving a nucleation process via the formation of a liquid bridge. The principal difference between the DMFT results and DMC is the replacement of a distribution of nucleation times and location along the pore for the formation of liquid bridges by a single time and location. DMFT is seen to yield an otherwise qualitatively accurate description of the dynamic behavior.

  6. Model of complex chiral drug metabolic systems and numerical simulation of the remaining chirality toward analysis of dynamical pharmacological activity.

    Science.gov (United States)

    Ogino, Yoshiyuki; Asahi, Toru

    2015-05-21

    In this study, systems of complicated pathways involved in chiral drug metabolism were investigated. The development of chiral drugs resulted in significant improvement in the remedies available for the treatment of various severe sicknesses. Enantiopure drugs undergo various biological transformations that involve chiral inversion and thus result in the generation of multiple enantiomeric metabolites. Identification of the specific active substances determining a given drug׳s efficacy among such a mixture of different metabolites remains a challenge. To comprehend this complexity, we constructed a mathematical model representing the complicated metabolic pathways simultaneously involving chiral inversion. Moreover, this model is applied to the metabolism of thalidomide, which has recently been revived as a potentially effective prescription drug for a number of intractable diseases. The numerical simulation results indicate that retained chirality in the metabolites reflects the original chirality of the unmetabolized drug, and a higher level of enantiomeric purity is preserved during spontaneous degradation. In addition, chirality remaining after equilibration is directly related to the rate constant not only for chiral inversion but also for generation and degradation. Furthermore, the retention of chirality is quantitatively predictable using this combination of kinetic parameters. Our simulation results well explain the behavior of thalidomide in the practical biological experimental data. Therefore, this model promises a comprehensive understanding of dynamic metabolic systems involving chiral drugs that express multiple enantiospecific drug efficacies.

  7. Dynamical amplification of the stratospheric solar response simulated with the Chemistry-Climate Model LMDz-Reprobus

    Science.gov (United States)

    Marchand, M.; Keckhut, P.; Lefebvre, S.; Claud, C.; Cugnet, D.; Hauchecorne, A.; Lefèvre, F.; Lefebvre, M.-P.; Jumelet, J.; Lott, F.; Hourdin, F.; Thuillier, G.; Poulain, V.; Bossay, S.; Lemennais, P.; David, C.; Bekki, S.

    2012-02-01

    The impact of the 11-year solar cycle on the stratosphere and, in particular, on the polar regions is investigated using simulations from the Chemistry Climate Model (CCM) LMDz-Reprobus. The annual solar signal clearly shows a stratospheric response largely driven by radiative and photochemical processes, especially in the upper stratosphere. A month-by-months analysis suggests that dynamical feedbacks play an important role in driving the stratospheric response on short timescales. CCM outputs on a 10 days frequency indicate how, in the northern hemisphere, changes in solar heating in the winter polar stratosphere may influence the upward propagation of planetary waves and thus their deposition of momentum, ultimately modifying the strength of the mean stratospheric overtuning circulation at middle and high latitudes. The model results emphasize that the main temperature and wind responses in the northern hemisphere can be explained by a different timing in the occurrence of Sudden Stratospheric Warmings (SSWs) that are caused by small changes in planetary wave propagation depending on solar conditions. The differences between simulations forced by different solar conditions indicate successive positive and negative responses during the course of the winter. The solar minimum simulation generally indicates a slightly stronger polar vortex early in the winter while the solar maximum simulation experiences more early SSWs with a stronger wave-mean flow interaction and reduced zonal wind at mid-latitudes in the upper stratosphere. The opposite response is observed during mid-winter, in February, with more SSWs simulated for solar minimum conditions while solar maximum conditions are associated with a damped planetary wave activity and a reinforced vortex after the initial stratospheric warming period. In late winter, the response is again reversed, as noticed in the temperature differences, with major SSW mostly observed in the solar maximum simulation and less

  8. Combination of vehicle routing models and dynamic traffic simulation for city logistics applications

    OpenAIRE

    Grzybwska, Hanna

    2012-01-01

    The urban network is a highly dynamic system. Thus, a modern and efficient fleet management in urban areas should account for dynamics of traffic conditions, variability in travel times, changes in demand and fleet availability. All these factors significantly affect the distribution of goods and the provision of services. As a consequence, the freight operations optimizing approaches should be based on the time-dependent travel time estimates rather than on the average static values commonly...

  9. Finite-size effects in molecular dynamics simulations: Static structure factor and compressibility. II. Application to a model krypton fluid

    Science.gov (United States)

    Salacuse, J. J.; Denton, A. R.; Egelstaff, P. A.; Tau, M.; Reatto, L.

    1996-03-01

    The method described in the preceding paper [J. J. Salacuse, A. R. Denton, and P. A. Egelstaff, preceding paper, Phys. Rev. E 53, 2382 (1996)] for computing the static structure factor S(Q) of a bulk fluid is used to analyze molecular dynamics computer simulation data for a model krypton fluid whose atoms interact via a truncated Aziz pair potential. Simulations have been carried out for two system sizes of N=706 and 2048 particles and two thermodynamic states, described by a common reduced temperature T*=1.51 and reduced densities ρ*=0.25 and 0.4. Results presented include the N-particle radial distribution function gN(r) and the bulk static structure factor S(Q). In addition we calculate the direct correlation function c(r) from the full S(Q). In comparison with corresponding predictions of the modified hypernetted chain theory, the results are generally in excellent agreement at all r and Q, to within random statistical errors in the simulation data.

  10. Integrating MODIS images in a water budget model for dynamic functioning and drought simulation of a Mediterranean forest in Tunisia

    Directory of Open Access Journals (Sweden)

    H. Chakroun

    2012-05-01

    Full Text Available The use of remote sensing at different spatio-temporal resolutions is being common during the last decades since sensors offer many inputs to water budget estimation. Various water balance models use the LAI as a parameter for accounting water interception, evapotranspiration, runoff and available ground water. The objective of the present work is to improve vegetation stress monitoring at regional scale for a natural forested ecosystem. LAI-MODIS and spatialized vegetation, soil and climatic data have been integrated in a water budget model that simulates evapotranspiration and soil water content at daily step. We first explore LAI-MODIS in the specific context of Mediterranean natural ecosystem. Results showed that despite coarse resolution of LAI-MODIS product (1 km, it was possible to discriminate evergreen and coniferous vegetation and that LAI values are influenced by underlying soil capacity of water holding. The dynamic of vegetation has been integrated into the water budget model by weekly varying LAI-MODIS. Results of simulations were analysed in terms of actual evapotranspoiration, deficit of soil water to field capacity and vegetation stress index based on actual and potential evapotranspiration. Comparing dynamic LAI variation, afforded by MODIS, to a hypothetic constant LAI all over the year correspond to 30% of fAPAR increase. A sensitivity analysis of simulation outputs to this fAPAR variation reveals that increase of both deficit of soil water to field capacity and stress index are respectively 18% and 27%, (in terms of RMSE, these variations are respectively 1258 mm yr−1 and 11 days yr−1. These results are consistent with previous studies led at local scale showing that LAI increase is accompanied by stress conditions increase in Mediterranean natural ecosystems. In this study, we also showed that spatial modelisation of drought conditions based on water budget simulations is an adequate tool for

  11. Numerical Simulation of a Grinding Process for the Spatial Work-pieces: Modeling of Grinding Forces and System Dynamics

    Directory of Open Access Journals (Sweden)

    I. A. Kiselev

    2015-01-01

    Full Text Available The paper describes a computation-experimental technique to determine model coefficients of grinding forces using a Nelder-Mead algorithm. As an error function, the paper offers a deviation measure of calculating and experimental grinding forces averaged for a single-pass of the grinding wheel. As an example of cutting forces model coefficients calculation for linear model, in which the grinding forces depend on uncut chip thickness is analyzed. The coefficients vary on abrasive grain geometric parameters and are determined applying the authors-developed method based on Nelder-Mead technique. The measured forces while plane grinding of test work-piece are used to determine the coefficients. Model coefficients are identified if compare the measured data with the results of modeling for grinding by tool with the uniformly distributed abrasive grains with the triangular shape of cutting edge.Grinding dynamics simulation applying the determined coefficients was carried out for the processing of cantilever plane work-piece as a test example. The work-piece was processed by grinding wheel transverse passages made at different distances from the fixation. A selfoscillating process accompanied by vibration of high level was observed for some selected technological parameters of grinding. The simulation has shown qualitative and quantitative compliance with the experiment. It was shown that the intensity of the self-oscillating process arising during the processing depends on the work-piece rigidity and cutting conditions. The results of modeling can be applied in practice in developing the technology process of grinding the spatial work-pieces.

  12. The data system dynamic simulation /DSDS/

    Science.gov (United States)

    Hooper, J. W.; Piner, J. R.

    1978-01-01

    The paper describes the development by NASA of the data system dynamic simulation (DSDS) which provides a data system simulation capability for a broad range of programs, with the capability to model and simulate all or any portion of an end-to-end data system to multiple levels of fidelity. Versatility is achieved by specifying parameters which define the performance characteristics of data system components, and by specifying control and data paths in a data system. DSDS helps reduce overall simulation cost and the time required for obtaining a data systems analysis, and helps provide both early realistic representations of data systems and the flexibility to study design changes and operating strategies.

  13. Evaluation of Spatiotemporal Dynamics of Simulated Land Use/Cover in China Using a Probabilistic Cellular Automata-Markov Model

    Institute of Scientific and Technical Information of China (English)

    CHEN Xu; YU Shi-Xiao; ZHANG Ya-Ping

    2013-01-01

    Using the fuzzy rule-based classification method,normalized difference vegetation index (NDVI) images acquired from 1982 to 1998 were classified into seventeen phases.Based on these classification images,a probabilistic cellular automata-Markov Chain model was developed and used to simulate a land cover scenario of China for the year 2014.Spatiotemporal dynamics of land use/cover in China from 1982 to 2014 were then analyzed and evaluated.The results showed that the change trends of land cover type from 1998 to 2014 would be contrary to those from 1982 to 1998.In particular,forestland and grassland areas decreased by 1.56% and 1.46%,respectively,from 1982 to 1998,and should increase by 1.5% and 2.3% from 1998 to 2014,respectively.

  14. DYNAMIC MODEL AND SIMULATION OF A NOVEL ELECTRO-HYDRAULIC FULLY VARIABLE VALVE SYSTEM FOR FOUR-STROKE AUTOMOTIVE ENGINES

    Institute of Scientific and Technical Information of China (English)

    WONG Pak-kin; TAM Lap-mou; LI Ke

    2007-01-01

    In modern four-stroke engine technology, variable valve timing and lift control offers potential benefits for making a high-performance engine. A novel electro-hydraulic fully variable valve train for four-stroke automotive engines is introduced. The construction of the nonlinear mathematic model of the valve train system and its dynamic analysis are also presented. Experimental and simulation results show that the novel electro-hydraulic valve train can achieve fully variable valve timing and lift control. Consequently the engine performance on different loads and speeds will be significantly increased. The technology also permits the elimination of the traditional throttle valve in the gasoline engines and increases engine design flexibility.

  15. Three-integral multi-component dynamical models and simulations of the nuclear star cluster in NGC 4244

    CERN Document Server

    De Lorenzi, F; Debattista, V P; Seth, A C; Gerhard, O

    2012-01-01

    Adaptive optics observations of the flattened nuclear star cluster in the nearby edge-on spiral galaxy NGC 4244 using the Gemini Near-Infrared Integral Field Spectrograph (NIFS) have revealed clear rotation. Using these kinematics plus 2MASS photometry we construct a series of axisymmetric two-component particle dynamical models with our improved version of NMAGIC, a flexible Chi^2-made-to-measure code. The models consist of a nuclear cluster disc embedded within a spheroidal particle population. We find a mass for the nuclear star cluster of M=1.6^+0.5_-0.2 x 10^7 M_sun within ~42.4 pc (2"). We also explore the presence of an intermediate mass black hole and show that models with a black hole as massive as M_bh = 5.0 x 10^5 M_sun are consistent with the available data. Regardless of whether a black hole is present or not, the nuclear cluster is vertically anisotropic (beta_z < 0), as was found with earlier two-integral models. We then use the models as initial conditions for N-body simulations. These simu...

  16. Molecular Dynamic Simulation and Inhibitor Prediction of Cysteine Synthase Structured Model as a Potential Drug Target for Trichomoniasis

    Directory of Open Access Journals (Sweden)

    Satendra Singh

    2013-01-01

    Full Text Available In our presented research, we made an attempt to predict the 3D model for cysteine synthase (A2GMG5_TRIVA using homology-modeling approaches. To investigate deeper into the predicted structure, we further performed a molecular dynamics simulation for 10 ns and calculated several supporting analysis for structural properties such as RMSF, radius of gyration, and the total energy calculation to support the predicted structured model of cysteine synthase. The present findings led us to conclude that the proposed model is stereochemically stable. The overall PROCHECK G factor for the homology-modeled structure was −0.04. On the basis of the virtual screening for cysteine synthase against the NCI subset II molecule, we present the molecule 1-N, 4-N-bis [3-(1H-benzimidazol-2-yl phenyl] benzene-1,4-dicarboxamide (ZINC01690699 having the minimum energy score (−13.0 Kcal/Mol and a log P value of 6 as a potential inhibitory molecule used to inhibit the growth of T. vaginalis infection.

  17. Molecular dynamic simulation and inhibitor prediction of cysteine synthase structured model as a potential drug target for trichomoniasis.

    Science.gov (United States)

    Singh, Satendra; Sablok, Gaurav; Farmer, Rohit; Singh, Atul Kumar; Gautam, Budhayash; Kumar, Sunil

    2013-01-01

    In our presented research, we made an attempt to predict the 3D model for cysteine synthase (A2GMG5_TRIVA) using homology-modeling approaches. To investigate deeper into the predicted structure, we further performed a molecular dynamics simulation for 10 ns and calculated several supporting analysis for structural properties such as RMSF, radius of gyration, and the total energy calculation to support the predicted structured model of cysteine synthase. The present findings led us to conclude that the proposed model is stereochemically stable. The overall PROCHECK G factor for the homology-modeled structure was -0.04. On the basis of the virtual screening for cysteine synthase against the NCI subset II molecule, we present the molecule 1-N, 4-N-bis [3-(1H-benzimidazol-2-yl) phenyl] benzene-1,4-dicarboxamide (ZINC01690699) having the minimum energy score (-13.0 Kcal/Mol) and a log P value of 6 as a potential inhibitory molecule used to inhibit the growth of T. vaginalis infection.

  18. Exploration of virtual candidates for human HMG-CoA reductase inhibitors using pharmacophore modeling and molecular dynamics simulations.

    Directory of Open Access Journals (Sweden)

    Minky Son

    Full Text Available 3-hydroxy-3-methylglutaryl coenzyme A reductase (HMGR is a rate-controlling enzyme in the mevalonate pathway which involved in biosynthesis of cholesterol and other isoprenoids. This enzyme catalyzes the conversion of HMG-CoA to mevalonate and is regarded as a drug target to treat hypercholesterolemia. In this study, ten qualitative pharmacophore models were generated based on chemical features in active inhibitors of HMGR. The generated models were validated using a test set. In a validation process, the best hypothesis was selected based on the statistical parameters and used for virtual screening of chemical databases to find novel lead candidates. The screened compounds were sorted by applying drug-like properties. The compounds that satisfied all drug-like properties were used for molecular docking study to identify their binding conformations at active site of HMGR. The final hit compounds were selected based on docking score and binding orientation. The HMGR structures in complex with the hit compounds were subjected to 10 ns molecular dynamics simulations to refine the binding orientation as well as to check the stability of the hits. After simulation, binding modes including hydrogen bonding patterns and molecular interactions with the active site residues were analyzed. In conclusion, four hit compounds with new structural scaffold were suggested as novel and potent HMGR inhibitors.

  19. Recovering kinetics from a simplified protein folding model using replica exchange simulations: a kinetic network and effective stochastic dynamics.

    Science.gov (United States)

    Zheng, Weihua; Andrec, Michael; Gallicchio, Emilio; Levy, Ronald M

    2009-08-27

    We present an approach to recover kinetics from a simplified protein folding model at different temperatures using the combined power of replica exchange (RE), a kinetic network, and effective stochastic dynamics. While RE simulations generate a large set of discrete states with the correct thermodynamics, kinetic information is lost due to the random exchange of temperatures. We show how we can recover the kinetics of a 2D continuous potential with an entropic barrier by using RE-generated discrete states as nodes of a kinetic network. By choosing the neighbors and the microscopic rates between the neighbors appropriately, the correct kinetics of the system can be recovered by running a kinetic simulation on the network. We fine-tune the parameters of the network by comparison with the effective drift velocities and diffusion coefficients of the system determined from short-time stochastic trajectories. One of the advantages of the kinetic network model is that the network can be built on a high-dimensional discretized state space, which can consist of multiple paths not consistent with a single reaction coordinate.

  20. Monte Carlo simulations of phase transitions and lattice dynamics in an atom-phonon model for spin transition compounds

    Energy Technology Data Exchange (ETDEWEB)

    Apetrei, Alin Marian, E-mail: alin.apetrei@uaic.r [Department of Physics, Alexandru Ioan Cuza University of Iasi, 11 Blvd. Carol I, Iasi 700506 (Romania); Enachescu, Cristian; Tanasa, Radu; Stoleriu, Laurentiu; Stancu, Alexandru [Department of Physics, Alexandru Ioan Cuza University of Iasi, 11 Blvd. Carol I, Iasi 700506 (Romania)

    2010-09-01

    We apply here the Monte Carlo Metropolis method to a known atom-phonon coupling model for 1D spin transition compounds (STC). These inorganic molecular systems can switch under thermal or optical excitation, between two states in thermodynamical competition, i.e. high spin (HS) and low spin (LS). In the model, the ST units (molecules) are linked by springs, whose elastic constants depend on the spin states of the neighboring atoms, and can only have three possible values. Several previous analytical papers considered a unique average value for the elastic constants (mean-field approximation) and obtained phase diagrams and thermal hysteresis loops. Recently, Monte Carlo simulation papers, taking into account all three values of the elastic constants, obtained thermal hysteresis loops, but no phase diagrams. Employing Monte Carlo simulation, in this work we obtain the phase diagram at T=0 K, which is fully consistent with earlier analytical work; however it is more complex. The main difference is the existence of two supplementary critical curves that mark a hysteresis zone in the phase diagram. This explains the pressure hysteresis curves at low temperature observed experimentally and predicts a 'chemical' hysteresis in STC at very low temperatures. The formation and the dynamics of the domains are also discussed.

  1. Generative models of conformational dynamics.

    Science.gov (United States)

    Langmead, Christopher James

    2014-01-01

    Atomistic simulations of the conformational dynamics of proteins can be performed using either Molecular Dynamics or Monte Carlo procedures. The ensembles of three-dimensional structures produced during simulation can be analyzed in a number of ways to elucidate the thermodynamic and kinetic properties of the system. The goal of this chapter is to review both traditional and emerging methods for learning generative models from atomistic simulation data. Here, the term 'generative' refers to a model of the joint probability distribution over the behaviors of the constituent atoms. In the context of molecular modeling, generative models reveal the correlation structure between the atoms, and may be used to predict how the system will respond to structural perturbations. We begin by discussing traditional methods, which produce multivariate Gaussian models. We then discuss GAMELAN (GRAPHICAL MODELS OF ENERGY LANDSCAPES), which produces generative models of complex, non-Gaussian conformational dynamics (e.g., allostery, binding, folding, etc.) from long timescale simulation data.

  2. Numerical simulations of Gurenhekou Glacier on the Tibetan Plateau using a full-Stokes ice dynamical model

    Directory of Open Access Journals (Sweden)

    L. Zhao

    2013-01-01

    Full Text Available We investigate the impact of climate change on a small Tibetan glacier that is representative of the tens of thousands of mountain glaciers in the region. We apply a three-dimensional, thermo-mechanically coupled full-Stokes model to Gurenhekou Glacier located in the southern Tibetan Plateau. The steep and rugged geometry requires use of such a flow model to simulate the dynamical evolution of the glacier. We parameterize the temperature and mass balance using nearby automatic weather stations and an energy balance model for another glacier in the same mountain range. Summer air temperature increased at 0.02 K a−1 over the past 50 yr, and the glacier has retreated at an average rate of 8.3 m a−1. Prognostic simulations suggest an accelerated retreating rate up to 14 m a−1 for the next 50 yr under continued steady warming, which is consistent with observed increased retreat in the last decade. However, regional climate models suggest a marked increase in warming rate over Tibet during the 21st century, and this rate causes about a 1% per year loss of glaciated area and glacier volume. These changes imply that this small glacier will probably disappear in a century. Although Tibetan glaciers are not particularly sensitive to climate warming, the rather high warming rates predicted by regional climate models combined with the small sizes of most Tibetan glaciers suggest that significant numbers of glaciers will be lost in the region during the 21st century.

  3. Energy loss and coronary flow simulation following hybrid stage I palliation: a hypoplastic left heart computational fluid dynamic model.

    Science.gov (United States)

    Shuhaiber, Jeffrey H; Niehaus, Justin; Gottliebson, William; Abdallah, Shaaban

    2013-08-01

    The theoretical differences in energy losses as well as coronary flow with different band sizes for branch pulmonary arteries (PA) in hypoplastic left heart syndrome (HLHS) remain unknown. Our objective was to develop a computational fluid dynamic model (CFD) to determine the energy losses and pulmonary-to-systemic flow rates. This study was done for three different PA band sizes. Three-dimensional computer models of the hybrid procedure were constructed using the standard commercial CFD softwares Fluent and Gambit. The computer models were controlled for bilateral PA reduction to 25% (restrictive), 50% (intermediate) and 75% (loose) of the native branch pulmonary artery diameter. Velocity and pressure data were calculated throughout the heart geometry using the finite volume numerical method. Coronary flow was measured simultaneously with each model. Wall shear stress and the ratio of pulmonary-to-systemic volume flow rates were calculated. Computer simulations were compared at fixed points utilizing echocardiographic and catheter-based metric dimensions. Restricting the PA band to a 25% diameter demonstrated the greatest energy loss. The 25% banding model produced an energy loss of 16.76% systolic and 24.91% diastolic vs loose banding at 7.36% systolic and 17.90% diastolic. Also, restrictive PA bands had greater coronary flow compared with loose PA bands (50.2 vs 41.9 ml/min). Shear stress ranged from 3.75 Pascals with restrictive PA banding to 2.84 Pascals with loose banding. Intermediate PA banding at 50% diameter achieved a Qp/Qs (closest to 1) at 1.46 systolic and 0.66 diastolic compared with loose or restrictive banding without excess energy loss. CFD provides a unique platform to simulate pressure, shear stress as well as energy losses of the hybrid procedure. PA banding at 50% provided a balanced pulmonary and systemic circulation with adequate coronary flow but without extra energy losses incurred.

  4. Dynamic Modeling and Simulation of Marine Satellite Tracking Antenna Using Lagrange Method

    DEFF Research Database (Denmark)

    Wang, Yunlong; Nourbakhsh, S. M; Hussain, Dil muhammed Akbar

    2016-01-01

    Marine Satellite Tracking Antenna (MSTA) is a necessary device in ships for receiving satellite signals when they are sailing on the sea. This paper presents a simple methodology to obtain the dynamic equations of MSTA through Lagrange method, which is fundamental in design of modelbased...

  5. Modeling energy absorption in commercial airline seating with MADYMO dynamic simulation

    NARCIS (Netherlands)

    Pruitt, D.; Muller, D.W.; Marshall, R.; Altamore, P.

    1999-01-01

    Dynamic testing of aircraft seats has been incorporated to enhance the survivability of aircraft mishaps for over 10 years. This standard may be introduced into aircraft with certification basis prior to this introduction if seat loads can be limited to the structural capabilities of the seat track.

  6. The Wheel-Rail Contact Problem in Vehicle Dynamic Simulation: Modeling of Train-Turnout Interaction

    NARCIS (Netherlands)

    Burgelman, N.

    2016-01-01

    One of the major costs incurred by railway companies is the maintenance of turnouts.This situation occurs because the large dynamic forces between the wheels of a train and the rails of a turnout cause excessive wear, rolling contact fatigue and rapid degradation of other components. A thorough unde

  7. Worm Algorithm simulations of the hole dynamics in the t-J model

    Science.gov (United States)

    Prokof'ev, Nikolai; Ruebenacker, Oliver

    2001-03-01

    In the limit of small J 0.4t there is an ongoing argument that at smaller J spin-charge separation is still possible. Worm algorithm Monte Carlo simulations of the hole Green function for 0.1 hole spectral function in the thermodynamic limit.

  8. MADYMO : a general purpose mathematical dynamical model for crash victim simulation.

    NARCIS (Netherlands)

    Bacchetti, A.C. & Maltha, J.

    1978-01-01

    This report gives a complete overview of the work of tno-iw on the program package "madymo" for crash injury prevention research, since the start in 1973. The aim of this project is the development of a highly versatile program package for 2- and 3-dimensional simulations of traffic accidents,

  9. From Balanced Initial Occupant Distribution to Balanced Exit Usage in a Simulation Model of Pedestrian Dynamics

    CERN Document Server

    Kretz, Tobias

    2012-01-01

    It is tested in this contribution if and to which extend a method of a pedestrian simulation tool that attempts to make pedestrians walk into the direction of estimated earliest arrival can help to automatically distribute pedestrians - who are initially distributed arbitrarily in the scenario - equally on the various exits of the scenario.

  10. The growth and the fluid dynamics of protein crystals and soft organic tissues: models and simulations, similarities and differences.

    Science.gov (United States)

    Lappa, Marcello

    2003-09-21

    The fluid-dynamic environment within typical growth reactors as well as the interaction of such flow with the intrinsic kinetics of the growth process are investigated in the frame of the new fields of protein crystal and tissue engineering. The paper uses available data to introduce a set of novel growth models. The surface conditions are coupled to the exchange mass flux at the specimen/culture-medium interface and lead to the introduction of a group of differential equations for the nutrient concentration around the sample and for the evolution of the construct mass displacement. These models take into account the sensitivity of the construct/liquid interface to the level of supersaturation in the case of macromolecular crystal growth and to the "direct" effect of the fluid-dynamic shear stress in the case of biological tissue growth. They then are used to show how the proposed surface kinetic laws can predict (through sophisticated numerical simulations) many of the known characteristics of protein crystals and biological tissues produced using well-known and widely used reactors. This procedure provides validation of the models and associated numerical method and at the same time gives insights into the mechanisms of the phenomena. The onset of morphological instabilities is discussed and investigated in detail. The interplay between the increasing size of the sample and the structure of the convective field established inside the reactor is analysed. It is shown that this interaction is essential in determining the time evolution of the specimen shape. Analogies about growing macromolecular crystals and growing biological tissues are pointed out in terms of behaviours and cause-and-effect relationships. These aspects lead to a common source (in terms of original mathematical models, ideas and results) made available for the scientific community under the optimistic idea that the contacts established between the "two fields of engineering" will develop into an

  11. Corruption dynamics model

    Science.gov (United States)

    Malafeyev, O. A.; Nemnyugin, S. A.; Rylow, D.; Kolpak, E. P.; Awasthi, Achal

    2017-07-01

    The corruption dynamics is analyzed by means of the lattice model which is similar to the three-dimensional Ising model. Agents placed at nodes of the corrupt network periodically choose to perfom or not to perform the act of corruption at gain or loss while making decisions based on the process history. The gain value and its dynamics are defined by means of the Markov stochastic process modelling with parameters established in accordance with the influence of external and individual factors on the agent's gain. The model is formulated algorithmically and is studied by means of the computer simulation. Numerical results are obtained which demonstrate asymptotic behaviour of the corruption network under various conditions.

  12. Modelling Beam Dynamics and RF Production in Two Beam Accelerators with a Hybrid Simulation Tool

    Science.gov (United States)

    Lidia, Steven

    2000-04-01

    A hybrid mapping and PIC code is described and applied to the study of transient-to-steady-state phenomena of beam dynamics and rf power production in relativistic-klystron two-beam accelerators. Beam and beamline parameters appropriate to a single device that produces 40-100 MW per meter over 10 meters with a 120 ns pulse length are described and used.

  13. Probing Cellular Dynamics with Mesoscopic Simulations

    DEFF Research Database (Denmark)

    Shillcock, Julian C.

    2010-01-01

    Cellular processes span a huge range of length and time scales from the molecular to the near-macroscopic. Understanding how effects on one scale influence, and are themselves influenced by, those on lower and higher scales is a critical issue for the construction of models in Systems Biology....... Advances in computing hardware and software now allow explicit simulation of some aspects of cellular dynamics close to the molecular scale. Vesicle fusion is one example of such a process. Experiments, however, typically probe cellular behavior from the molecular scale up to microns. Standard particle...... soon be coupled to Mass Action models allowing the parameters in such models to be continuously tuned according to the finer resolution simulation. This will help realize the goal of a computational cellular simulation that is able to capture the dynamics of membrane-associated processes...

  14. Homology modeling and molecular dynamics simulation of the HIF2α degradation-related HIF2α-VHL complex.

    Science.gov (United States)

    Dong, Xiaotian; Su, Xiaoru; Yu, Jiong; Liu, Jingqi; Shi, Xiaowei; Pan, Qiaoling; Yang, Jinfeng; Chen, Jiajia; Li, Lanjuan; Cao, Hongcui

    2017-01-01

    Hypoxia-inducible factor 2 alpha (HIF2α), prolyl hydroxylase domain protein 2 (PHD2), and the von Hippel Lindau tumor suppressor protein (pVHL) are three principal proteins in the oxygen-sensing pathway. Under normoxic conditions, a conserved proline in HIF2α is hydroxylated by PHD2 in an oxygen-dependent manner, and then pVHL binds and promotes the degradation of HIF2α. However, the crystal structure of the HIF2α-pVHL complex has not yet been established, and this has limited research on the interaction between HIF and pVHL. Here, we constructed a structural model of a 23-residue HIF2α peptide (528-550)-pVHL-ElonginB-ElonginC complex by using homology modeling and molecular dynamics simulations. We also applied these methods to HIF2α mutants (HYP531PRO, F540L, A530 V, A530T, and G537R) to reveal structural defects that explain how these mutations weaken the interaction with pVHL. Homology modeling and molecular dynamics simulations were used to construct a three-dimensional (3D) structural model of the HIF2α-VHL complex. Subsequently, MolProbity, an active validation tool, was used to analyze the reliability of the model. Molecular mechanics energies combined with the generalized Born and surface area continuum solvation (MM-GBSA) and solvated interaction energy (SIE) methods were used to calculate the binding free energy between HIF2a and pVHL, and the stability of the simulation system was evaluated by using root mean square deviation (RMSD) analysis. We also determined the secondary structure of the system by using the definition of secondary structure of proteins (DSSP) algorithm. Finally, we investigated the structural significance of specific point mutations known to have clinical implications. We established a reliable structural model of the HIF2α-pVHL complex, which is similar to the crystal structure of HIF1α in 1LQB. Furthermore, we compared the structural model of the HIF2α-pVHL complex and the HIF2α (HYP531P, F540L, A530V, A530T, and G537

  15. Wake modeling and simulation

    DEFF Research Database (Denmark)

    Larsen, Gunner Chr.; Madsen Aagaard, Helge; Larsen, Torben J.;

    , have the potential to include also mutual wake interaction phenomenons. The basic conjecture behind the dynamic wake meandering (DWM) model is that wake transportation in the atmospheric boundary layer is driven by the large scale lateral- and vertical turbulence components. Based on this conjecture...... and trailed vorticity, has been approached by a simple semi-empirical model essentially based on an eddy viscosity philosophy. Contrary to previous attempts to model wake loading, the DWM approach opens for a unifying description in the sense that turbine power- and load aspects can be treated simultaneously...... methodology has been implemented in the aeroelastic code HAWC2, and example simulations of wake situations, from the small Tjæreborg wind farm, have been performed showing satisfactory agreement between predictions and measurements...

  16. Dynamic Procedure for Filtered Gyrokinetic Simulations

    CERN Document Server

    Morel, Pierre; Albrecht-Marc, Michel; Carati, Daniele; Merz, Florian; Görler, Tobias; Jenko, Frank

    2011-01-01

    Large Eddy Simulations (LES) of gyrokinetic plasma turbulence are investigated as interesting candidates to decrease the computational cost. A dynamic procedure is implemented in the GENE code, allowing for dynamic optimization of the free parameters of the LES models (setting the amplitudes of dissipative terms). Employing such LES methods, one recovers the free energy and heat flux spectra obtained from highly resolved Direct Numerical Simulations (DNS). Systematic comparisons are performed for different values of the temperature gradient and magnetic shear, parameters which are of prime importance in Ion Temperature Gradient (ITG) driven turbulence. Moreover, the degree of anisotropy of the problem, that can vary with parameters, can be adapted dynamically by the method that shows Gyrokinetic Large Eddy Simulation (GyroLES) to be a serious candidate to reduce numerical cost of gyrokinetic solvers.

  17. Exploration of Novel Inhibitors for Class I Histone Deacetylase Isoforms by QSAR Modeling and Molecular Dynamics Simulation Assays.

    Directory of Open Access Journals (Sweden)

    Zainab Noor

    Full Text Available Histone deacetylases (HDAC are metal-dependent enzymes and considered as important targets for cell functioning. Particularly, higher expression of class I HDACs is common in the onset of multiple malignancies which results in deregulation of many target genes involved in cell growth, differentiation and survival. Although substantial attempts have been made to control the irregular functioning of HDACs by employing various inhibitors with high sensitivity towards transformed cells, limited success has been achieved in epigenetic cancer therapy. Here in this study, we used ligand-based pharmacophore and 2-dimensional quantitative structure activity relationship (QSAR modeling approaches for targeting class I HDAC isoforms. Pharmacophore models were generated by taking into account the known IC50 values and experimental energy scores with extensive validations. The QSAR model having an external R2 value of 0.93 was employed for virtual screening of compound libraries. 10 potential lead compounds (C1-C10 were short-listed having strong binding affinities for HDACs, out of which 2 compounds (C8 and C9 were able to interact with all members of class I HDACs. The potential binding modes of HDAC2 and HDAC8 to C8 were explored through molecular dynamics simulations. Overall, bioactivity and ligand efficiency (binding energy/non-hydrogen atoms profiles suggested that proposed hits may be more effective inhibitors for cancer therapy.

  18. A transport model and numerical simulation of the high-frequency dynamics of three-dimensional beam trusses.

    Science.gov (United States)

    Le Guennec, Yves; Savin, Éric

    2011-12-01

    The theory of microlocal analysis shows that the energy density associated with the high-frequency vibrations of a three-dimensional Timoshenko beam satisfies a Liouville-type transport equation. In the present application, the material of the beam is assumed to be isotropic. Its parameters are allowed to vary along the beam axis at length scales much larger than the wavelength of the high-frequency waves traveling in it. Moreover, the curvature and torsion of the beam are accounted for. The first part of the paper focuses on the derivation of the transport model for a single three-dimensional beam. In order to extend this model to beam trusses, the reflection/transmission phenomena of the energy fluxes at junctions of beams are described by power flow reflection/transmission operators in a subsequent part. For numerical simulations, a discontinuous Galerkin finite element method is used on account of the discontinuities of the energy density field at the junctions. Thus, a complete mechanical-numerical modeling of the linear transient dynamics of beam trusses is proposed. It is illustrated by numerical examples highlighting some remarkable features of high-frequency vibrations: The onset of a diffusive regime characterized by energy equipartition rules at late times. Energy diffusion is prompted by the multiple reflection/transmission of waves at the junctions, with possible mode (polarization) conversions. This is the regime applicable to the statistical energy analysis of structural acoustics systems. The main purpose of this research is to develop an effective strategy to simulate and predict the transient response of beam trusses impacted by acoustic or mechanical shocks.

  19. Lipid-assisted protein transport: A diffusion-reaction model supported by kinetic experiments and molecular dynamics simulations

    Science.gov (United States)

    La Rosa, Carmelo; Scalisi, Silvia; Lolicato, Fabio; Pannuzzo, Martina; Raudino, Antonio

    2016-05-01

    The protein transport inside a cell is a complex phenomenon that goes through several difficult steps. The facilitated transport requires sophisticated machineries involving protein assemblies. In this work, we developed a diffusion-reaction model to simulate co-transport kinetics of proteins and lipids. We assume the following: (a) there is always a small lipid concentration of order of the Critical Micellar Concentration (CMC) in equilibrium with the membrane; (b) the binding of lipids to proteins modulates the hydrophobicity of the complexes and, therefore, their ability to interact and merge with the bilayer; and (c) some lipids leave the bilayer to replenish those bound to proteins. The model leads to a pair of integral equations for the time-evolution of the adsorbed proteins in the lipid bilayer. Relationships between transport kinetics, CMC, and lipid-protein binding constants were found. Under particular conditions, a perturbation analysis suggests the onset of kinks in the protein adsorption kinetics. To validate our model, we performed leakage measurements of vesicles composed by either high or low CMC lipids interacting with Islet Amyloid PolyPeptide (IAPP) and Aβ (1-40) used as sample proteins. Since the lipid-protein complex stoichiometry is not easily accessible, molecular dynamics simulations were performed using monomeric IAPP interacting with an increasing number of phospholipids. Main results are the following: (a) 1:1 lipid-protein complexes generally show a faster insertion rate proportional to the complex hydrophobicity and inversely related to lipid CMC; (b) on increasing the number of bound lipids, the protein insertion rate decreases; and (c) at slow lipids desorption rate, the lipid-assisted proteins transport might exhibit a discontinuous behavior and does non-linearly depend on protein concentration.

  20. Modal aerosol dynamics modeling

    Energy Technology Data Exchange (ETDEWEB)

    Whitby, E.R.; McMurry, P.H.; Shankar, U.; Binkowski, F.S.

    1991-02-01

    The report presents the governing equations for representing aerosol dynamics, based on several different representations of the aerosol size distribution. Analytical and numerical solution techniques for these governing equations are also reviewed. Described in detail is a computationally efficient numerical technique for simulating aerosol behavior in systems undergoing simultaneous heat transfer, fluid flow, and mass transfer in and between the gas and condensed phases. The technique belongs to a general class of models known as modal aerosol dynamics (MAD) models. These models solve for the temporal and spatial evolution of the particle size distribution function. Computational efficiency is achieved by representing the complete aerosol population as a sum of additive overlapping populations (modes), and solving for the time rate of change of integral moments of each mode. Applications of MAD models for simulating aerosol dynamics in continuous stirred tank aerosol reactors and flow aerosol reactors are provided. For the application to flow aerosol reactors, the discussion is developed in terms of considerations for merging a MAD model with the SIMPLER routine described by Patankar (1980). Considerations for incorporating a MAD model into the U.S. Environmental Protection Agency's Regional Particulate Model are also described. Numerical and analytical techniques for evaluating the size-space integrals of the modal dynamics equations (MDEs) are described. For multimodal logonormal distributions, an analytical expression for the coagulation integrals of the MDEs, applicable for all size regimes, is derived, and is within 20% of accurate numerical evaluation of the same moment coagulation integrals. A computationally efficient integration technique, based on Gauss-Hermite numerical integration, is also derived.

  1. Object-Oriented Agricultural System Modeling: Component-Driven Nutrient Dynamics and Crop Yield Simulations

    Science.gov (United States)

    Challenges in agro-ecosystem conservation management have created demand for state-of-the-art, integrated, and flexible modeling tools. For example, agricultural system modeling tools are needed which are robust and fast enough to be applied on large watershed scales, but which are also able to sim...

  2. MODELLING, SIMULATING AND OPTIMIZING BOILERS

    DEFF Research Database (Denmark)

    Sørensen, K.; Condra, T.; Houbak, Niels

    2003-01-01

    This paper describes the modelling, simulating and optimizing including experimental verification as being carried out as part of a Ph.D. project being written resp. supervised by the authors. The work covers dynamic performance of both water-tube boilers and fire tube boilers. A detailed dynamic...... model of the boiler has been developed and simulations carried out by means of the Matlab integration routines. The model is prepared as a dynamic model consisting of both ordinary differential equations and algebraic equations, together formulated as a Differential-Algebraic-Equation system. Being able...... to operate a boiler plant dynamically means that the boiler designs must be able to absorb any fluctuations in water level and temperature gradients resulting from the pressure change in the boiler. On the one hand a large water-/steam space may be required, i.e. to build the boiler as big as possible. Due...

  3. Explicit solvent model for spectral shift of acrolein and simulation with molecular dynamics

    Institute of Scientific and Technical Information of China (English)

    ZHU Quan; LIU Jifeng; FU Kexiang; HAN Keli; LI Xiangyuan

    2006-01-01

    By introducing the concept of spring energy of permanent dipole and taking the conformations of solvent molecules into account, the formulas of electrostatic solvation energy in equilibrium and nonequilibrium are derived from the explicit solvent scheme, with the spatial distribution of the discrete permanent charges and induced dipoles of the solvent molecules involved. The energy change of solute due to the variation of wave function from the case of vacuum to that in solution is estimated by treating the solvent effect as external field in the iteration cycles of the self-consistent field. The expression for spectral shift is deduced and applied to the processes of light absorption and emission in solution. According to the new formulations, the averaged solvent electrostatic potential/molecular dynamics program is modified and adopted to investigate the equilibrium solvation energy of water molecule and spectral shift of acrolein.

  4. The Twente lower extremity model : consistent dynamic simulation of the human locomotor apparatus

    OpenAIRE

    Klein Horsman, Martijn Dirk

    2007-01-01

    Orthopedic interventions such as tendon transfers have shown to be successful in the treatment of gait disorders. Still, in many cases dysfunctions remained or worsened. To assist clinicians, an interactive tool will be useful that allows evaluation of if-then scenarios with respect to treatment methods. Comprehensive musculoskeletal models have shown a high potential to serve as such a tool. By varying anatomical model parameters, alterations in anatomy due to surgery can be implemented. Inv...

  5. Simulation Model for Dynamic Operation of Double-Effect Absorption Chillers

    OpenAIRE

    Ahmed Mojahid Sid Ahmed Mohammed Salih; Gilani Syed Ihtsham Ul-Haq

    2014-01-01

    The development in the field of refrigeration and air conditioning systems driven by absorption cycles acquired a considerable importance recently. For commercial absorption chillers, an essential challenge for creating chiller model certainly is the shortage of components technical specifications. These kinds of specifications are usually proprietary for chillers producers. In this paper, a double-effect parallel-flow-type steam absorption chiller model based on thermodynamic and energy equa...

  6. Dynamic control modeling and simulation of a UPFC–SMES compensator in power systems

    Directory of Open Access Journals (Sweden)

    Saravanan Kandasamy

    2015-12-01

    Full Text Available Flexible AC Transmission Systems (FACTS is granting a new group of advanced power electronic devices emerging for the enhancement of the power system performance. Unified Power Flow Controller (UPFC is a recent version of FACTS devices for power system applications. The back-up energy supply system incorporated with UPFC is providing a complete control of real and reactive power at the same time and hence is competent to improve the performance of an electrical power system. In this article, backup energy supply units such as superconducting magnetic energy storage (SMES are integrated with UPFC. In addition, comparative exploration of UPFC–battery, UPFC–UC and UPFC–SMES performance is evaluated through the vibrant simulation by using MATLAB/Simulink software.

  7. A simulation model-assisted study on water and nitrogen dynamics and their effects on crop performance in the wheat-maize system I:The model

    Institute of Scientific and Technical Information of China (English)

    LIANG Weili; L(U) Hongzhan; WANG Guiyan; D.J.Connor; G.M.Rimmington

    2007-01-01

    Based on data collected from field experiments,a comprehensive model was built on the Ithink (a registered trademark of iSee Systems) platform to simulate the dynamics of water and nitrogen,and crop performance in the winter wheat-summer maize double cropping system of the North China plain.The model,consisting of seven sub models,i.e.weather generator,phenology,biomass,dry matter partitioning,water balance,nitrogen balance,and nitrogen absorption and partitioning,well reflects water and nitrogen use and their relationship with crop yield under field conditions.A vertical water movement equation is employed in the water balance sub model to account for movement between layers.Crop transpiration and soil evaporation are simulated separately according to potential evaporation,crop cover and a soil water deficit coefficient.Soil evaporation is from the surface layer only while crop transpiration comprises the total amount of water absorbed by the root system from all soil layers.The model considers that nitrogen transformations,transfers and uptake are fulfilled by root systems.Transformation of nitrogen as mineralization,fixation and denitrification are responsive to soil moisture and temperature.Nitrogen movement is simulated with a convection-dispersion equation with nitrate as the soil solute.Nitrogen absorption and partitioning sub model includes the effects of water and nitrogen supply,crop nitrogen demand and nitrogen content in various crop organs.The model can be used to simulate crop yield,water- and nitrogen-use efficiencies and water-nitrogen leaching to specific soil layers in different water and nitrogen management practices.

  8. Water hammer analysis. Dynamic simulation model check valve piston; Analisis del golpe de airete. Modelo de simulacion dinamica de valvula de retencion piston

    Energy Technology Data Exchange (ETDEWEB)

    Royo, B.; Valdes, R.

    2012-11-01

    This report contains the description and the results of the dynamic simulation model that has been developed to predict the behaviour of one of our lift check valve design. The aim of the model is not only to simulate the closing process of the valve and to product the magnitude of the water hammer effect that may appear immediately after the valve closing, but also to simulate several design version until obtain the optimum which further minimizes such effect. the input data used for this study ensure reliable results since they represent a real system. (Author)

  9. A polarizable model of water for molecular dynamics simulations of biomolecules

    Science.gov (United States)

    Lamoureux, Guillaume; Harder, Edward; Vorobyov, Igor V.; Roux, Benoît; MacKerell, Alexander D.

    2006-01-01

    The SWM4-DP polarizable water model [G. Lamoureux, A.D. MacKerell, Jr., B. Roux, J. Chem. Phys. 119 (2003) 5185], based on classical Drude oscillators, is re-optimized for negatively charged Drude particles. The new model, called SWM4-NDP, will be incorporated into a polarizable biomolecular force field currently in development. It is calibrated to reproduce important properties of the neat liquid at room temperature and pressure: vaporization enthalpy, density, static dielectric constant and self-diffusion constant. In this Letter, we also show that it yields the correct liquid shear viscosity and free energy of hydration.

  10. Dynamic CGE Model and Simulation Analysis on the Impact of Citizenization of Rural Migrant Workers on the Labor and Capital Markets in China

    Directory of Open Access Journals (Sweden)

    Qi Wu

    2014-01-01

    Full Text Available This paper investigates the effect of the policy of citizenization of rural migrant workers on the factor market in a dynamic CGE model, which contains multiple dimensions of labor heterogeneity, a labor-lagged adjustment mechanism, and a dynamic investment mechanism. The simulation results show that changes in supply in the labor market will affect the labor market structure, the relative factor price, and the investment in and the output of industries.

  11. Computationally efficient algorithms for Brownian dynamics simulation of long flexible macromolecules modeled as bead-rod chains

    Science.gov (United States)

    Moghani, Mahdy Malekzadeh; Khomami, Bamin

    2017-02-01

    The computational efficiency of Brownian dynamics (BD) simulation of the constrained model of a polymeric chain (bead-rod) with n beads and in the presence of hydrodynamic interaction (HI) is reduced to the order of n2 via an efficient algorithm which utilizes the conjugate-gradient (CG) method within a Picard iteration scheme. Moreover, the utility of the Barnes and Hut (BH) multipole method in BD simulation of polymeric solutions in the presence of HI, with regard to computational cost, scaling, and accuracy, is discussed. Overall, it is determined that this approach leads to a scaling of O (n1.2) . Furthermore, a stress algorithm is developed which accurately captures the transient stress growth in the startup of flow for the bead-rod model with HI and excluded volume (EV) interaction. Rheological properties of the chains up to n =350 in the presence of EV and HI are computed via the former algorithm. The result depicts qualitative differences in shear thinning behavior of the polymeric solutions in the intermediate values of the Weissenburg number (10

  12. Modelling, simulating and optimizing Boilers

    DEFF Research Database (Denmark)

    Sørensen, Kim; Condra, Thomas Joseph; Houbak, Niels

    2003-01-01

    of the boiler has been developed and simulations carried out by means of the Matlab integration routines. The model is prepared as a dynamic model consisting of both ordinary differential equations and algebraic equations, together formulated as a Differential-Algebraic- Equation system. Being able to operate...

  13. Evaluating nitrogen taxation scenarios using the dynamic whole farm simulation model FASSET

    DEFF Research Database (Denmark)

    Berntsen, J.; Petersen, B.M.; Jacobsen, Brian H.

    2003-01-01

    The whole farm model FASSET ver. 1.0 was used for evaluation of the environmental and economic consequences of implementing different nitrogen taxes. The taxation policies analysed were a tax on nitrogen in mineral fertiliser, a tax on nitrogen in mineral fertiliser and imported animal feedstuff...

  14. Modelling the local atomic structure of molybdenum in nuclear waste glasses with ab initio molecular dynamics simulations.

    Science.gov (United States)

    Konstantinou, Konstantinos; Sushko, Peter V; Duffy, Dorothy M

    2016-09-21

    The nature of chemical bonding of molybdenum in high level nuclear waste glasses has been elucidated by ab initio molecular dynamics simulations. Two compositions, (SiO2)57.5-(B2O3)10-(Na2O)15-(CaO)15-(MoO3)2.5 and (SiO2)57.3-(B2O3)20-(Na2O)6.8-(Li2O)13.4-(MoO3)2.5, were considered in order to investigate the effect of ionic and covalent components on the glass structure and the formation of the crystallisation precursors (Na2MoO4 and CaMoO4). The coordination environments of Mo cations and the corresponding bond lengths calculated from our model are in excellent agreement with experimental observations. The analysis of the first coordination shell reveals two different types of molybdenum host matrix bonds in the lithium sodium borosilicate glass. Based on the structural data and the bond valence model, we demonstrate that the Mo cation can be found in a redox state and the molybdate tetrahedron can be connected with the borosilicate network in a way that inhibits the formation of crystalline molybdates. These results significantly extend our understanding of bonding in Mo-containing nuclear waste glasses and demonstrate that tailoring the glass composition to specific heavy metal constituents can facilitate incorporation of heavy metals at high concentrations.

  15. Discovery of Potential Inhibitors of Aldosterone Synthase from Chinese Herbs Using Pharmacophore Modeling, Molecular Docking, and Molecular Dynamics Simulation Studies

    Science.gov (United States)

    Lu, Fang; Qiao, Liansheng; Chen, Xi; Li, Gongyu

    2016-01-01

    Aldosterone synthase (CYP11B2) is a key enzyme for the biosynthesis of aldosterone, which plays a significant role for the regulation of blood pressure. Excess aldosterone can cause the dysregulation of the renin-angiotensin-aldosterone system (RAAS) and lead to hypertension. Therefore, research and development of CYP11B2 inhibitor are regarded as a novel approach for the treatment of hypertension. In this study, the pharmacophore models of CYP11B2 inhibitors were generated and the optimal model was used to identify potential CYP11B2 inhibitors from the Traditional Chinese Medicine Database (TCMD, Version 2009). The hits were further refined by molecular docking and the interactions between compounds and CYP11B2 were analyzed. Compounds with high Fitvalue, high docking score, and expected interactions with key residues were selected as potential CYP11B2 inhibitors. Two most promising compounds, ethyl caffeate and labiatenic acid, with high Fitvalue and docking score were reserved for molecular dynamics (MD) study. All of them have stability of ligand binding which suggested that they might perform the inhibitory effect on CYP11B2. This study provided candidates for novel drug-like CYP11B2 inhibitors by molecular simulation methods for the hypertension treatment. PMID:27781210

  16. Discovery of Potential Inhibitors of Aldosterone Synthase from Chinese Herbs Using Pharmacophore Modeling, Molecular Docking, and Molecular Dynamics Simulation Studies

    Directory of Open Access Journals (Sweden)

    Ganggang Luo

    2016-01-01

    Full Text Available Aldosterone synthase (CYP11B2 is a key enzyme for the biosynthesis of aldosterone, which plays a significant role for the regulation of blood pressure. Excess aldosterone can cause the dysregulation of the renin-angiotensin-aldosterone system (RAAS and lead to hypertension. Therefore, research and development of CYP11B2 inhibitor are regarded as a novel approach for the treatment of hypertension. In this study, the pharmacophore models of CYP11B2 inhibitors were generated and the optimal model was used to identify potential CYP11B2 inhibitors from the Traditional Chinese Medicine Database (TCMD, Version 2009. The hits were further refined by molecular docking and the interactions between compounds and CYP11B2 were analyzed. Compounds with high Fitvalue, high docking score, and expected interactions with key residues were selected as potential CYP11B2 inhibitors. Two most promising compounds, ethyl caffeate and labiatenic acid, with high Fitvalue and docking score were reserved for molecular dynamics (MD study. All of them have stability of ligand binding which suggested that they might perform the inhibitory effect on CYP11B2. This study