WorldWideScience

Sample records for dynamics simulations methodological

  1. 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.

  2. 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.

  3. Methodology for Simulation and Analysis of Complex Adaptive Supply Network Structure and Dynamics Using Information Theory

    Directory of Open Access Journals (Sweden)

    Joshua Rodewald

    2016-10-01

    Full Text Available Supply networks existing today in many industries can behave as complex adaptive systems making them more difficult to analyze and assess. Being able to fully understand both the complex static and dynamic structures of a complex adaptive supply network (CASN are key to being able to make more informed management decisions and prioritize resources and production throughout the network. Previous efforts to model and analyze CASN have been impeded by the complex, dynamic nature of the systems. However, drawing from other complex adaptive systems sciences, information theory provides a model-free methodology removing many of those barriers, especially concerning complex network structure and dynamics. With minimal information about the network nodes, transfer entropy can be used to reverse engineer the network structure while local transfer entropy can be used to analyze the network structure’s dynamics. Both simulated and real-world networks were analyzed using this methodology. Applying the methodology to CASNs allows the practitioner to capitalize on observations from the highly multidisciplinary field of information theory which provides insights into CASN’s self-organization, emergence, stability/instability, and distributed computation. This not only provides managers with a more thorough understanding of a system’s structure and dynamics for management purposes, but also opens up research opportunities into eventual strategies to monitor and manage emergence and adaption within the environment.

  4. A methodology for determining the dynamic exchange of resources in nuclear fuel cycle simulation

    Energy Technology Data Exchange (ETDEWEB)

    Gidden, Matthew J., E-mail: gidden@iiasa.ac.at [International Institute for Applied Systems Analysis, Schlossplatz 1, A-2361 Laxenburg (Austria); University of Wisconsin – Madison, Department of Nuclear Engineering and Engineering Physics, Madison, WI 53706 (United States); Wilson, Paul P.H. [University of Wisconsin – Madison, Department of Nuclear Engineering and Engineering Physics, Madison, WI 53706 (United States)

    2016-12-15

    Highlights: • A novel fuel cycle simulation entity interaction mechanism is proposed. • A framework and implementation of the mechanism is described. • New facility outage and regional interaction scenario studies are described and analyzed. - Abstract: Simulation of the nuclear fuel cycle can be performed using a wide range of techniques and methodologies. Past efforts have focused on specific fuel cycles or reactor technologies. The CYCLUS fuel cycle simulator seeks to separate the design of the simulation from the fuel cycle or technologies of interest. In order to support this separation, a robust supply–demand communication and solution framework is required. Accordingly an agent-based supply-chain framework, the Dynamic Resource Exchange (DRE), has been designed implemented in CYCLUS. It supports the communication of complex resources, namely isotopic compositions of nuclear fuel, between fuel cycle facilities and their managers (e.g., institutions and regions). Instances of supply and demand are defined as an optimization problem and solved for each timestep. Importantly, the DRE allows each agent in the simulation to independently indicate preference for specific trading options in order to meet both physics requirements and satisfy constraints imposed by potential socio-political models. To display the variety of possible simulations that the DRE enables, example scenarios are formulated and described. Important features include key fuel-cycle facility outages, introduction of external recycled fuel sources (similar to the current mixed oxide (MOX) fuel fabrication facility in the United States), and nontrivial interactions between fuel cycles existing in different regions.

  5. Calculation of the electrostatic potential of lipid bilayers from molecular dynamics simulations: methodological issues

    DEFF Research Database (Denmark)

    Gurtovenko, Andrey A; Vattulainen, Ilpo

    2009-01-01

    that it is employed in conjunction with tin-foil boundary conditions, which exactly balance a nonzero surface charge of a periodically replicated multibilayer system. Furthermore, we show that vacuum boundary conditions give qualitatively similar potential profiles for asymmetric lipid bilayers as compared......The electrostatic properties of lipid membranes are of profound importance as they are directly associated with membrane potential and, consequently, with numerous membrane-mediated biological phenomena. Here we address a number of methodological issues related to the computation...... of the electrostatic potential from atomic-scale molecular dynamics simulations of lipid bilayers. We discuss two slightly different forms of Poisson equation that are normally used to calculate the membrane potential: (i) a classical form when the potential and the electric field are chosen to be zero on one...

  6. Numerical methodologies for investigation of moderate-velocity flow using a hybrid computational fluid dynamics - molecular dynamics simulation approach

    Energy Technology Data Exchange (ETDEWEB)

    Ko, Soon Heum [Linkoeping University, Linkoeping (Sweden); Kim, Na Yong; Nikitopoulos, Dimitris E.; Moldovan, Dorel [Louisiana State University, Baton Rouge (United States); Jha, Shantenu [Rutgers University, Piscataway (United States)

    2014-01-15

    Numerical approaches are presented to minimize the statistical errors inherently present due to finite sampling and the presence of thermal fluctuations in the molecular region of a hybrid computational fluid dynamics (CFD) - molecular dynamics (MD) flow solution. Near the fluid-solid interface the hybrid CFD-MD simulation approach provides a more accurate solution, especially in the presence of significant molecular-level phenomena, than the traditional continuum-based simulation techniques. It also involves less computational cost than the pure particle-based MD. Despite these advantages the hybrid CFD-MD methodology has been applied mostly in flow studies at high velocities, mainly because of the higher statistical errors associated with low velocities. As an alternative to the costly increase of the size of the MD region to decrease statistical errors, we investigate a few numerical approaches that reduce sampling noise of the solution at moderate-velocities. These methods are based on sampling of multiple simulation replicas and linear regression of multiple spatial/temporal samples. We discuss the advantages and disadvantages of each technique in the perspective of solution accuracy and computational cost.

  7. Quantum dynamical simulation of non-adiabatic proton transfers in aqueous solution methodology, molecular models and applications

    CERN Document Server

    Billeter, S R

    1998-01-01

    This thesis describes the methodology of quantum dynamical (QD) simulation of proton transfers in aqueous solutions, its implementation in the simulation program QDGROMOS and its application to protonated water and aqueous solutions of acetic acid. QDGROMOS is based on the GROMOS96 molecular dynamics (MD) program package. Many of the solutions to partial problems such as the representation of the quantum state, the solution of the time-dependent Schrodinger equation, the forces from the quantum subsystem, the time-ordering of the propagations and the correlations between the subsystems, are complementary. In chapter 1, various numerical propagation algorithms for solving the time-dependent Schrodinger equation under the influence of a constant Hamilton operator are compared against each other, mainly in one dimension. A Chebysheff series expansion and the expansion in terms of eigenstates of the Hamilton operator were found to be most stable. Chapter 2 describes the theory, the methods and the algorithms of Q...

  8. 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.

  9. 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

  10. A Methodology to Simulate Induction Motor Dynamic Performance in the ABC Reference Frame Considering Mixed Eccentricity Effects

    Directory of Open Access Journals (Sweden)

    R. Flores-Angeles

    2012-10-01

    Full Text Available This paper presents a methodology to compute the inductances of the abc induction motor model considering mixedeccentricity. The winding function method (WFM is employed to calculate the magnetizing inductances. Moreover,the air gap is approximated by an expression which can consider the case mentioned before as well as the healthycase (i.e., with uniform air gap. Due to the fact that the dynamic performance of the machine depends strongly on itsinductances, some basic dimensions of a real machine are used and a comparison between different free accelerationcharacteristics is given such as currents, electromagnetic torque and speed.

  11. Survey of Dynamic PSA Methodologies

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Hansul; Kim, Hyeonmin; Heo, Gyunyoung [Kyung Hee University, Yongin (Korea, Republic of); Kim, Taewan [KEPCO International Nuclear Graduate School, Ulsan (Korea, Republic of)

    2015-05-15

    Event Tree(ET)/Fault Tree(FT) are significant methodology in Probabilistic Safety Assessment(PSA) for Nuclear Power Plants(NPPs). ET/FT methodology has the advantage for users to be able to easily learn and model. It enables better communication between engineers engaged in the same field. However, conventional methodologies are difficult to cope with the dynamic behavior (e.g. operation mode changes or sequence-dependent failure) and integrated situation of mechanical failure and human errors. Meanwhile, new possibilities are coming for the improved PSA by virtue of the dramatic development on digital hardware, software, information technology, and data analysis.. More specifically, the computing environment has been greatly improved with being compared to the past, so we are able to conduct risk analysis with the large amount of data actually available. One method which can take the technological advantages aforementioned should be the dynamic PSA such that conventional ET/FT can have time- and condition-dependent behaviors in accident scenarios. In this paper, we investigated the various enabling techniques for the dynamic PSA. Even though its history and academic achievement was great, it seems less interesting from industrial and regulatory viewpoint. Authors expect this can contribute to better understanding of dynamic PSA in terms of algorithm, practice, and applicability. In paper, the overview for the dynamic PSA was conducted. Most of methodologies share similar concepts. Among them, DDET seems a backbone for most of methodologies since it can be applied to large problems. The common characteristics sharing the concept of DDET are as follows: • Both deterministic and stochastic approaches • Improves the identification of PSA success criteria • Helps to limit detrimental effects of sequence binning (normally adopted in PSA) • Helps to avoid defining non-optimal success criteria that may distort the risk • Framework for comprehensively considering

  12. Simulation Enabled Safeguards Assessment Methodology

    Energy Technology Data Exchange (ETDEWEB)

    Robert Bean; Trond Bjornard; Thomas Larson

    2007-09-01

    It is expected that nuclear energy will be a significant component of future supplies. New facilities, operating under a strengthened international nonproliferation regime will be needed. There is good reason to believe virtual engineering applied to the facility design, as well as to the safeguards system design will reduce total project cost and improve efficiency in the design cycle. Simulation Enabled Safeguards Assessment MEthodology (SESAME) has been developed as a software package to provide this capability for nuclear reprocessing facilities. The software architecture is specifically designed for distributed computing, collaborative design efforts, and modular construction to allow step improvements in functionality. Drag and drop wireframe construction allows the user to select the desired components from a component warehouse, render the system for 3D visualization, and, linked to a set of physics libraries and/or computational codes, conduct process evaluations of the system they have designed.

  13. A methodology for the assessment of manned flight simulator fidelity

    Science.gov (United States)

    Hess, Ronald A.; Malsbury, Terry N.

    1989-01-01

    A relatively simple analytical methodology for assessing the fidelity of manned flight simulators for specific vehicles and tasks is offered. The methodology is based upon an application of a structural model of the human pilot, including motion cue effects. In particular, predicted pilot/vehicle dynamic characteristics are obtained with and without simulator limitations. A procedure for selecting model parameters can be implemented, given a probable pilot control strategy. In analyzing a pair of piloting tasks for which flight and simulation data are available, the methodology correctly predicted the existence of simulator fidelity problems. The methodology permitted the analytical evaluation of a change in simulator characteristics and indicated that a major source of the fidelity problems was a visual time delay in the simulation.

  14. Methodology for Validating Building Energy Analysis Simulations

    Energy Technology Data Exchange (ETDEWEB)

    Judkoff, R.; Wortman, D.; O' Doherty, B.; Burch, J.

    2008-04-01

    The objective of this report was to develop a validation methodology for building energy analysis simulations, collect high-quality, unambiguous empirical data for validation, and apply the validation methodology to the DOE-2.1, BLAST-2MRT, BLAST-3.0, DEROB-3, DEROB-4, and SUNCAT 2.4 computer programs. This report covers background information, literature survey, validation methodology, comparative studies, analytical verification, empirical validation, comparative evaluation of codes, and conclusions.

  15. Simulation and Modeling Methodologies, Technologies and Applications

    CERN Document Server

    Filipe, Joaquim; Kacprzyk, Janusz; Pina, Nuno

    2014-01-01

    This book includes extended and revised versions of a set of selected papers from the 2012 International Conference on Simulation and Modeling Methodologies, Technologies and Applications (SIMULTECH 2012) which was sponsored by the Institute for Systems and Technologies of Information, Control and Communication (INSTICC) and held in Rome, Italy. SIMULTECH 2012 was technically co-sponsored by the Society for Modeling & Simulation International (SCS), GDR I3, Lionphant Simulation, Simulation Team and IFIP and held in cooperation with AIS Special Interest Group of Modeling and Simulation (AIS SIGMAS) and the Movimento Italiano Modellazione e Simulazione (MIMOS).

  16. Definition of an object oriented library for the dynamic simulation of advanced energy systems: methodologies, tools and application to combined ICE-ORC power plants

    OpenAIRE

    Vaja, Iacopo

    2009-01-01

    The present Thesis covers part of the work that has been carried out during the three year Ph.D. course in Industrial Engineering at the University of Parma. Scope of the work is developing theoretical methodologies and a full library of dynamic models that can represent the components that usually appear in energy conversion systems. The proposed library should endorse the possibility to create any desire arrangement of the studied systems, to overcome the lack of testing facilities in or...

  17. Spatially-Explicit Simulation Modeling of Ecological Response to Climate Change: Methodological Considerations in Predicting Shifting Population Dynamics of Infectious Disease Vectors.

    Science.gov (United States)

    Dhingra, Radhika; Jimenez, Violeta; Chang, Howard H; Gambhir, Manoj; Fu, Joshua S; Liu, Yang; Remais, Justin V

    2013-09-01

    Poikilothermic disease vectors can respond to altered climates through spatial changes in both population size and phenology. Quantitative descriptors to characterize, analyze and visualize these dynamic responses are lacking, particularly across large spatial domains. In order to demonstrate the value of a spatially explicit, dynamic modeling approach, we assessed spatial changes in the population dynamics of Ixodes scapularis, the Lyme disease vector, using a temperature-forced population model simulated across a grid of 4 × 4 km cells covering the eastern United States, using both modeled (Weather Research and Forecasting (WRF) 3.2.1) baseline/current (2001-2004) and projected (Representative Concentration Pathway (RCP) 4.5 and RCP 8.5; 2057-2059) climate data. Ten dynamic population features (DPFs) were derived from simulated populations and analyzed spatially to characterize the regional population response to current and future climate across the domain. Each DPF under the current climate was assessed for its ability to discriminate observed Lyme disease risk and known vector presence/absence, using data from the US Centers for Disease Control and Prevention. Peak vector population and month of peak vector population were the DPFs that performed best as predictors of current Lyme disease risk. When examined under baseline and projected climate scenarios, the spatial and temporal distributions of DPFs shift and the seasonal cycle of key questing life stages is compressed under some scenarios. Our results demonstrate the utility of spatial characterization, analysis and visualization of dynamic population responses-including altered phenology-of disease vectors to altered climate.

  18. Spatially-Explicit Simulation Modeling of Ecological Response to Climate Change: Methodological Considerations in Predicting Shifting Population Dynamics of Infectious Disease Vectors

    Directory of Open Access Journals (Sweden)

    Justin V. Remais

    2013-07-01

    Full Text Available Poikilothermic disease vectors can respond to altered climates through spatial changes in both population size and phenology. Quantitative descriptors to characterize, analyze and visualize these dynamic responses are lacking, particularly across large spatial domains. In order to demonstrate the value of a spatially explicit, dynamic modeling approach, we assessed spatial changes in the population dynamics of Ixodes scapularis, the Lyme disease vector, using a temperature-forced population model simulated across a grid of 4 × 4 km cells covering the eastern United States, using both modeled (Weather Research and Forecasting (WRF 3.2.1 baseline/current (2001–2004 and projected (Representative Concentration Pathway (RCP 4.5 and RCP 8.5; 2057–2059 climate data. Ten dynamic population features (DPFs were derived from simulated populations and analyzed spatially to characterize the regional population response to current and future climate across the domain. Each DPF under the current climate was assessed for its ability to discriminate observed Lyme disease risk and known vector presence/absence, using data from the US Centers for Disease Control and Prevention. Peak vector population and month of peak vector population were the DPFs that performed best as predictors of current Lyme disease risk. When examined under baseline and projected climate scenarios, the spatial and temporal distributions of DPFs shift and the seasonal cycle of key questing life stages is compressed under some scenarios. Our results demonstrate the utility of spatial characterization, analysis and visualization of dynamic population responses—including altered phenology—of disease vectors to altered climate.

  19. 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 ...

  20. 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

  1. 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.

  2. 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.

  3. Advanced studies on Simulation Methodologies for very Complicated Fracture Phenomena

    Science.gov (United States)

    Nishioka, Toshihisa

    2010-06-01

    Although nowadays, computational techniques are well developed, for Extremely Complicated Fracture Phenomena, they are still very difficult to simulate, for general engineers, researchers. To overcome many difficulties in those simulations, we have developed not only Simulation Methodologies but also theoretical basis and concepts. We sometimes observe extremely complicated fracture patterns, especially in dynamic fracture phenomena such as dynamic crack branching, kinking, curving, etc. For examples, although the humankind, from primitive men to modern scientists such as Albert Einstein had watched the post-mortem patterns of dynamic crack branching, the governing condition for the onset of the phenomena had been unsolved until our experimental study. From in these studies, we found the governing condition of dynamic crack bifurcation, as follows. When the total energy flux per unit time into a propagating crack tip reaches the material crack resistance, the crack braches into two cracks [total energy flux criterion]. The crack branches many times whenever the criterion is satisfied. Furthermore, the complexities also arise due to their time-dependence and/or their-deformation dependence. In order to make it possible to simulate such extremely complicated fracture phenomena, we developed many original advanced computational methods and technologies. These are (i)moving finite element method based on Delaunay automatic triangulation (MFEMBOAT), path independent,(ii) equivalent domain integral expression of the dynamic J integral associated with a continuous auxiliary function,(iii) Mixed phase path-prediction mode simulation, (iv) implicit path prediction criterion. In this paper, these advanced computational methods are thoroughly explained together with successful comparison with the experimental results. Since multiple dynamic crack branching phenomena may be most complicated fracture due to complicated fracture paths, and its time dependence (transient), this

  4. Strategy and methodology of dynamical analogue prediction

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    In order to effectively improve numerical prediction level by using current models and data, the strategy and methodology of dynamical analogue prediction (DAP) is deeply studied in the present paper. A new idea to predict the prediction errors of dynamical model on the basis of historical analogue information is put forward so as to transform the dynamical prediction problem into the estimation problem of prediction errors. In terms of such an idea, a new prediction method of final analogue correction of errors (FACE) is developed. Furthermore, the FACE is applied to extra-seasonal prediction experiments on an operational atmosphere-ocean coupled general circulation model. Prediction results of summer mean circulation and total precipitation show that the FACE can to some extent reduce prediction errors, recover prediction variances, and improve prediction skills. Besides, sensitive experiments also show that predictions based on the FACE are evidently influenced by the number of analogues, analogue-selected variables and analogy metric.

  5. Robust Optimization in Simulation : Taguchi and Response Surface Methodology

    NARCIS (Netherlands)

    Dellino, G.; Kleijnen, J.P.C.; Meloni, C.

    2008-01-01

    Optimization of simulated systems is tackled by many methods, but most methods assume known environments. This article, however, develops a 'robust' methodology for uncertain environments. This methodology uses Taguchi's view of the uncertain world, but replaces his statistical techniques by

  6. 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.

  7. GPU-powered Simulation Methodologies for Biological Systems

    Directory of Open Access Journals (Sweden)

    Dario Pescini

    2013-09-01

    Full Text Available The study of biological systems witnessed a pervasive cross-fertilization between experimental investigation and computational methods. This gave rise to the development of new methodologies, able to tackle the complexity of biological systems in a quantitative manner. Computer algorithms allow to faithfully reproduce the dynamics of the corresponding biological system, and, at the price of a large number of simulations, it is possible to extensively investigate the system functioning across a wide spectrum of natural conditions. To enable multiple analysis in parallel, using cheap, diffused and highly efficient multi-core devices we developed GPU-powered simulation algorithms for stochastic, deterministic and hybrid modeling approaches, so that also users with no knowledge of GPUs hardware and programming can easily access the computing power of graphics engines.

  8. The BOXES Methodology Black Box Dynamic Control

    CERN Document Server

    Russell, David W

    2012-01-01

    Robust control mechanisms customarily require knowledge of the system’s describing equations which may be of the high order differential type.  In order to produce these equations, mathematical models can often be derived and correlated with measured dynamic behavior.  There are two flaws in this approach one is the level of inexactness introduced by linearizations and the other when no model is apparent.  Several years ago a new genre of control systems came to light that are much less dependent on differential models such as fuzzy logic and genetic algorithms. Both of these soft computing solutions require quite considerable a priori system knowledge to create a control scheme and sometimes complicated training program before they can be implemented in a real world dynamic system. Michie and Chambers’ BOXES methodology created a black box system that was designed to control a mechanically unstable system with very little a priori system knowledge, linearization or approximation.  All the method need...

  9. 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.

  10. IRST testing methodologies: Maritime Infrared Background Simulator

    NARCIS (Netherlands)

    Schwering, P.B.W.

    2006-01-01

    In this paper we discuss methodologies to incorporate the effects of environments and scenarios in the testing of IRST systems. The proposed methodology is based on experience with sea based IRST trials combining the possibilities of performance assessment in required scenarios to the real

  11. Simulation Methodology in Nursing Education and Adult Learning Theory

    Science.gov (United States)

    Rutherford-Hemming, Tonya

    2012-01-01

    Simulation is often used in nursing education as a teaching methodology. Simulation is rooted in adult learning theory. Three learning theories, cognitive, social, and constructivist, explain how learners gain knowledge with simulation experiences. This article takes an in-depth look at each of these three theories as each relates to simulation.…

  12. Simulation Methodology in Nursing Education and Adult Learning Theory

    Science.gov (United States)

    Rutherford-Hemming, Tonya

    2012-01-01

    Simulation is often used in nursing education as a teaching methodology. Simulation is rooted in adult learning theory. Three learning theories, cognitive, social, and constructivist, explain how learners gain knowledge with simulation experiences. This article takes an in-depth look at each of these three theories as each relates to simulation.…

  13. A Dynamical Simulation Facility for Hybrid Systems

    CERN Document Server

    Back, A; Myers, M; Back, Allen; Guckenheimer, John; Myers, Mark

    1993-01-01

    Abstract: This paper establishes a general framework for describing hybrid dynamical systems which is particularly suitable for numerical simulation. In this context, the data structures used to describe the sets and functions which comprise the dynamical system are crucial since they provide the link between a natural mathematical formulation of a problem and the correct application of standard numerical algorithms. We describe a partial implementation of the design methodology and use this simulation tool for a specific control problem in robotics as an illustration of the utility of the approach for practical applications.

  14. New methodology for dynamic lot dispatching

    Science.gov (United States)

    Tai, Wei-Herng; Wang, Jiann-Kwang; Lin, Kuo-Cheng; Hsu, Yi-Chin

    1994-09-01

    This paper presents a new dynamic dispatching rule to improve delivery. The dynamic dispatching rule named `SLACK and OTD (on time delivery)' is developed for focusing on due date and target cycle time under the environment of IC manufacturing. This idea uses traditional SLACK policy to control long term due date and new OTD policy to reflect the short term stage queue time. Through the fuzzy theory, these two policies are combined as the dispatching controller to define the lot priority in the entire production line. Besides, the system would automatically update the lot priority according to the current line situation. Since the wafer dispatching used to be controlled by critical ratio that indicates the low customer satisfaction. And the overall slack time in the front end of the process is greater compared to that in the rear end of the process which reveals that the machines in the rear end are overloaded by rush orders. When SLACK and OTD are used the due date control has been gradually improved. The wafer with either a long stage queue time or urgent due date will be pushed through the overall production line instead of jammed in the front end. A demand pull system is also developed to satisfy not only due date but also the quantity of monthly demand. The SLACK and OTD rule has been implemented in Taiwan Semiconductor Manufacturing Company for eight months with beneficial results. In order to clearly monitor the SLACK and OTD policy, a method called box chart is generated to simulate the entire production system. From the box chart, we can not only monitor the result of decision policy but display the production situation on the density figure. The production cycle time and delivery situation can also be investigated.

  15. Methodology for the LABIHS PWR simulator modernization

    Energy Technology Data Exchange (ETDEWEB)

    Jaime, Guilherme D.G.; Oliveira, Mauro V., E-mail: gdjaime@ien.gov.b, E-mail: mvitor@ien.gov.b [Instituto de Engenharia Nuclear (IEN/CNEN-RJ), Rio de Janeiro, RJ (Brazil)

    2011-07-01

    The Human-System Interface Laboratory (LABIHS) simulator is composed by a set of advanced hardware and software components whose goal is to simulate the main characteristics of a Pressured Water Reactor (PWR). This simulator serves for a set of purposes, such as: control room modernization projects; designing of operator aiding systems; providing technological expertise for graphical user interfaces (GUIs) designing; control rooms and interfaces evaluations considering both ergonomics and human factors aspects; interaction analysis between operators and the various systems operated by them; and human reliability analysis in scenarios considering simulated accidents and normal operation. The simulator runs in a PA-RISC architecture server (HPC3700), developed nearby 2000's, using the HP-UX operating system. All mathematical modeling components were written using the HP Fortran-77 programming language with a shared memory to exchange data from/to all simulator modules. Although this hardware/software framework has been discontinued in 2008, with costumer support ceasing in 2013, it is still used to run and operate the simulator. Due to the fact that the simulator is based on an obsolete and proprietary appliance, the laboratory is subject to efficiency and availability issues, such as: downtime caused by hardware failures; inability to run experiments on modern and well known architectures; and lack of choice of running multiple simulation instances simultaneously. This way, there is a need for a proposal and implementation of solutions so that: the simulator can be ported to the Linux operating system, running on the x86 instruction set architecture (i.e. personal computers); we can simultaneously run multiple instances of the simulator; and the operator terminals run remotely. This paper deals with the design stage of the simulator modernization, in which it is performed a thorough inspection of the hardware and software currently in operation. Our goal is to

  16. Regionalized trauma care: a methodological proposal from the system dynamics

    Directory of Open Access Journals (Sweden)

    Piedad Roldán J

    2009-08-01

    Full Text Available Studies relating to trauma are mainly multicausal, but when we observe the impact of interventions on their causes, there is no clarity about the best way for prevention and control. Objective: To approach the problem of trauma from an integral point of view that facilitates understanding the phenomenon from its complex interrelationships. Methodology: using the system dynamics raised by Forrester to propose a dynamic model capable of predicting situations related to prevention and care, to raise public policies towards reducing the incidence and mortality. The process included six steps of the dynamics of systems to deliver a model for the analysis of existing and potential scenarios in their care, based on simulations of the behavior of the trauma, including the incidence and prevention of variables in interaction with prehospital care and hospitable. Results: the proposal was ideal in the care of trauma described in the dynamic scenario put “appropriate care of the patient described in the appropriate institution, is guaranteed to reduce the mortality for trauma”.

  17. Robust Optimization in Simulation : Taguchi and Response Surface Methodology

    NARCIS (Netherlands)

    Dellino, G.; Kleijnen, J.P.C.; Meloni, C.

    2008-01-01

    Optimization of simulated systems is tackled by many methods, but most methods assume known environments. This article, however, develops a 'robust' methodology for uncertain environments. This methodology uses Taguchi's view of the uncertain world, but replaces his statistical techniques by Respons

  18. Dynamics computation methodology applied to railcar vibrations

    Science.gov (United States)

    Vlaminck, R. R.

    1974-01-01

    The analytical models discussed present typical examples of analyses performed to optimize vehicle parameters and solve specific engineering problems. Subjects investigated include: (1) car body structural dynamics, (2) vehicle dynamic motions and loads, and (3) truck equalization.

  19. Simulations of boundary migration during recrystallization using molecular dynamics

    DEFF Research Database (Denmark)

    Godiksen, Rasmus Brauner; Trautt, Z.T.; Upmanyu, M.

    2007-01-01

    We have applied an atomistic simulation methodology based on molecular dynamics to study grain boundary migration in crystalline materials, driven by the excess energy of dislocation arrangements. This method is used to simulate recrystallization in metals. The simulations reveal that the migration...

  20. CAGE IIIA Distributed Simulation Design Methodology

    Science.gov (United States)

    2014-05-01

    Coordination Element AMALO Amphibious Air Liaison Officer AMD Air and Missile Defense AMDWS Air and Missile Defence Work Station AMHS Automated...Object Model (HLA RPR-FOM)8. • Trading off the use of HLA and DIS within clusters of simulations to enable/ disable features required by the larger

  1. GAC. A methodology for creating dynamic websites

    Directory of Open Access Journals (Sweden)

    Jean Pierre Charalambos

    2010-04-01

    Full Text Available This paper presents a novel website methodology. The methodology is suitable for developing medium-sized websites and web applications as it is inspired by brainstormming and using mind maps. The proposed approach employs two well-definied roles: the interviewer and interviewee. The former could be identified with a web designer whilst the latter is more related to someone handling informatics. Practical experience has shown that a series of brainstormming sessions naturally leads to the system underlying the data-base structure.

  2. State debt dynamics: the methodological aspect

    Directory of Open Access Journals (Sweden)

    Crijanovschi Stela

    2013-02-01

    Full Text Available In this article, it’s presented the methodological aspect of the state debt. The issue of supplementary money in order to cover the state debt is one of the factors that generate inflation, which respectively has a negative impact on the economic development

  3. Adaptive LES Methodology for Turbulent Flow Simulations

    Energy Technology Data Exchange (ETDEWEB)

    Oleg V. Vasilyev

    2008-06-12

    Although turbulent flows are common in the world around us, a solution to the fundamental equations that govern turbulence still eludes the scientific community. Turbulence has often been called one of the last unsolved problem in classical physics, yet it is clear that the need to accurately predict the effect of turbulent flows impacts virtually every field of science and engineering. As an example, a critical step in making modern computational tools useful in designing aircraft is to be able to accurately predict the lift, drag, and other aerodynamic characteristics in numerical simulations in a reasonable amount of time. Simulations that take months to years to complete are much less useful to the design cycle. Much work has been done toward this goal (Lee-Rausch et al. 2003, Jameson 2003) and as cost effective accurate tools for simulating turbulent flows evolve, we will all benefit from new scientific and engineering breakthroughs. The problem of simulating high Reynolds number (Re) turbulent flows of engineering and scientific interest would have been solved with the advent of Direct Numerical Simulation (DNS) techniques if unlimited computing power, memory, and time could be applied to each particular problem. Yet, given the current and near future computational resources that exist and a reasonable limit on the amount of time an engineer or scientist can wait for a result, the DNS technique will not be useful for more than 'unit' problems for the foreseeable future (Moin & Kim 1997, Jimenez & Moin 1991). The high computational cost for the DNS of three dimensional turbulent flows results from the fact that they have eddies of significant energy in a range of scales from the characteristic length scale of the flow all the way down to the Kolmogorov length scale. The actual cost of doing a three dimensional DNS scales as Re{sup 9/4} due to the large disparity in scales that need to be fully resolved. State-of-the-art DNS calculations of isotropic

  4. A Methodology for Simulation-based Job Performance Assessment

    Science.gov (United States)

    2008-01-01

    Job performance measurement is of critical importance to any organization’s health. It is important not only to recognize and reward good performance...methodology for developing simulations for job performance assessment. We then describe a performance assessment simulation for Light-Wheeled Vehicle

  5. A framework for response surface methodology for simulation optimization

    NARCIS (Netherlands)

    H.G. Neddermeijer; G.J. van Oortmarssen (Gerrit); N. Piersma (Nanda); R. Dekker (Rommert)

    2000-01-01

    textabstractWe develop a framework for automated optimization of stochastic simulation models using Response Surface Methodology. The framework is especially intended for simulation models where the calculation of the corresponding stochastic response function is very expensive or time-consuming. Re

  6. A methodology towards virtualisation-based high performance simulation platform supporting multidisciplinary design of complex products

    Science.gov (United States)

    Ren, Lei; Zhang, Lin; Tao, Fei; (Luke) Zhang, Xiaolong; Luo, Yongliang; Zhang, Yabin

    2012-08-01

    Multidisciplinary design of complex products leads to an increasing demand for high performance simulation (HPS) platforms. One great challenge is how to achieve high efficient utilisation of large-scale simulation resources in distributed and heterogeneous environments. This article reports a virtualisation-based methodology to realise a HPS platform. This research is driven by the issues concerning large-scale simulation resources deployment and complex simulation environment construction, efficient and transparent utilisation of fine-grained simulation resources and high reliable simulation with fault tolerance. A framework of virtualisation-based simulation platform (VSIM) is first proposed. Then the article investigates and discusses key approaches in VSIM, including simulation resources modelling, a method to automatically deploying simulation resources for dynamic construction of system environment, and a live migration mechanism in case of faults in run-time simulation. Furthermore, the proposed methodology is applied to a multidisciplinary design system for aircraft virtual prototyping and some experiments are conducted. The experimental results show that the proposed methodology can (1) significantly improve the utilisation of fine-grained simulation resources, (2) result in a great reduction in deployment time and an increased flexibility for simulation environment construction and (3)achieve fault tolerant simulation.

  7. 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.

  8. Weapon Simulator Test Methodology Investigation: Comparison of Live Fire and Weapon Simulator Test Methodologies and the Effects of Clothing and Individual Equipment on Marksmanship

    Science.gov (United States)

    2016-09-15

    marksmanship performance) mirror those which would be captured in a live fire evaluation . 1 WEAPON SIMULATOR TEST METHODOLOGY INVESTIGATION ...METHODOLOGY INVESTIGATION : COMPARISON OF LIVE FIRE AND WEAPON SIMULATOR TEST METHODOLOGIES AND THE EFFECTS OF CLOTHING AND INDIVIDUAL EQUIPMENT ON...2. REPORT TYPE Final 3. DATES COVERED (From - To) October 2014 – August 2015 4. TITLE AND SUBTITLE WEAPON SIMULATOR TEST METHODOLOGY INVESTIGATION

  9. Brain Dynamics: Methodological Issues and Applications in Psychiatric and Neurologic Diseases

    Science.gov (United States)

    Pezard, Laurent

    The human brain is a complex dynamical system generating the EEG signal. Numerical methods developed to study complex physical dynamics have been used to characterize EEG since the mid-eighties. This endeavor raised several issues related to the specificity of EEG. Firstly, theoretical and methodological studies should address the major differences between the dynamics of the human brain and physical systems. Secondly, this approach of EEG signal should prove to be relevant for dealing with physiological or clinical problems. A set of studies performed in our group is presented here within the context of these two problematic aspects. After the discussion of methodological drawbacks, we review numerical simulations related to the high dimension and spatial extension of brain dynamics. Experimental studies in neurologic and psychiatric disease are then presented. We conclude that if it is now clear that brain dynamics changes in relation with clinical situations, methodological problems remain largely unsolved.

  10. Methodology for characterizing modeling and discretization uncertainties in computational simulation

    Energy Technology Data Exchange (ETDEWEB)

    ALVIN,KENNETH F.; OBERKAMPF,WILLIAM L.; RUTHERFORD,BRIAN M.; DIEGERT,KATHLEEN V.

    2000-03-01

    This research effort focuses on methodology for quantifying the effects of model uncertainty and discretization error on computational modeling and simulation. The work is directed towards developing methodologies which treat model form assumptions within an overall framework for uncertainty quantification, for the purpose of developing estimates of total prediction uncertainty. The present effort consists of work in three areas: framework development for sources of uncertainty and error in the modeling and simulation process which impact model structure; model uncertainty assessment and propagation through Bayesian inference methods; and discretization error estimation within the context of non-deterministic analysis.

  11. Separating dynamical and microphysical impacts of aerosols on deep convection applying piggybacking methodology

    Science.gov (United States)

    Grabowski, Wojciech W.

    2016-04-01

    Formation and growth of cloud and precipitation particles ("cloud microphysics") affect cloud dynamics and such macroscopic cloud field properties as the mean surface rainfall, cloud cover, and liquid/ice water paths. Traditional approaches to investigate the impacts involve parallel simulations with different microphysical schemes or with different scheme parameters (such as the assumed droplet/ice concentration for single-moment bulk schemes or the assumed CCN/IN concentration for double-moment schemes). Such methodologies are not reliable because of the natural variability of a cloud field that is affected by the feedback between cloud microphysics and cloud dynamics. In a nutshell, changing the cloud microphysics leads to a different realization of the cloud-scale flow, and separating dynamical and microphysical impacts is cumbersome. A novel modeling methodology, referred to as the microphysical piggybacking, was recently developed to separate purely microphysical effects from the impact on the dynamics. The main idea is to use two sets of thermodynamic variables driven by two microphysical schemes or by the same scheme with different scheme parameters. One set is coupled to the dynamics and drives the simulation, and the other set piggybacks the simulated flow, that is, it responds to the simulated flow but does not affect it. By switching the sets (i.e., the set driving the simulation becomes the piggybacking one, and vice versa), the impact on the cloud dynamics can be isolated from purely microphysical effects. Application of this methodology to the daytime deep convection development over land based on the observations during the Large-scale Biosphere-Atmosphere (LBA) field project in Amazonia will be discussed applying single-moment and double-moment bulk microphysics schemes. We show that the new methodology documents a small indirect aerosol impact on convective dynamics, and a strong microphysical effect. These results question the postulated strong

  12. Design methodology for flexible energy conversion systems accounting for dynamic performance

    DEFF Research Database (Denmark)

    Pierobon, Leonardo; Casati, Emiliano; Casella, Francesco

    2014-01-01

    This article presents a methodology to help in the definition of the optimal design of power generation systems. The innovative element is the integration of requirements on dynamic performance into the system design procedure. Operational flexibility is an increasingly important specification...... of these simulations are used within the framework of a multi-objective optimization procedure to identify a number of equally optimal system configurations. A dynamic model of each of these systems is automatically parameterized, by inheriting its parameters values from the design model. Dynamic simulations allow...

  13. Nanodrop contact angles from molecular dynamics simulations

    Science.gov (United States)

    Ravipati, Srikanth; Aymard, Benjamin; Yatsyshin, Petr; Galindo, Amparo; Kalliadasis, Serafim

    2016-11-01

    The contact angle between three phases being in thermodynamic equilibrium is highly sensitive to the nature of the intermolecular forces as well as to various fluctuation effects. Determining the Young contact angle of a sessile drop sitting on a substrate from molecular dynamics (MD) simulations is a highly non-trivial task. Most commonly employed methods for finding droplet contact angles from MD simulation data either require large numbers of particles or are system-dependent. We propose a systematic geometry based methodology for extracting the contact angle from simulated sessile droplets by analysing an appropriately coarse-grained density field. To demonstrate the method, we consider Lennard-Jones (LJ) and SPC/E water nanodroplets of different sizes sitting on planar LJ walls. Our results are in good agreement with Young contact angle values computed employing test-area perturbation method.

  14. A methodology for the rigorous verification of plasma simulation codes

    Science.gov (United States)

    Riva, Fabio

    2016-10-01

    The methodology used to assess the reliability of numerical simulation codes constitutes the Verification and Validation (V&V) procedure. V&V is composed by two separate tasks: the verification, which is a mathematical issue targeted to assess that the physical model is correctly solved, and the validation, which determines the consistency of the code results, and therefore of the physical model, with experimental data. In the present talk we focus our attention on the verification, which in turn is composed by the code verification, targeted to assess that a physical model is correctly implemented in a simulation code, and the solution verification, that quantifies the numerical error affecting a simulation. Bridging the gap between plasma physics and other scientific domains, we introduced for the first time in our domain a rigorous methodology for the code verification, based on the method of manufactured solutions, as well as a solution verification based on the Richardson extrapolation. This methodology was applied to GBS, a three-dimensional fluid code based on a finite difference scheme, used to investigate the plasma turbulence in basic plasma physics experiments and in the tokamak scrape-off layer. Overcoming the difficulty of dealing with a numerical method intrinsically affected by statistical noise, we have now generalized the rigorous verification methodology to simulation codes based on the particle-in-cell algorithm, which are employed to solve Vlasov equation in the investigation of a number of plasma physics phenomena.

  15. Development Of Dynamic Probabilistic Safety Assessment: The Accident Dynamic Simulator (ADS) Tool

    Energy Technology Data Exchange (ETDEWEB)

    Chang, Y.H.; Mosleh, A.; Dang, V.N

    2003-03-01

    The development of a dynamic methodology for Probabilistic Safety Assessment (PSA) addresses the complex interactions between the behaviour of technical systems and personnel response in the evolution of accident scenarios. This paper introduces the discrete dynamic event tree, a framework for dynamic PSA, and its implementation in the Accident Dynamic Simulator (ADS) tool. Dynamic event tree tools generate and quantify accident scenarios through coupled simulation models of the plant physical processes, its automatic systems, the equipment reliability, and the human response. The current research on the framework, the ADS tool, and on Human Reliability Analysis issues within dynamic PSA, is discussed. (author)

  16. Dynamic brain mapping methodology and application.

    Science.gov (United States)

    Itil, T M; Mucci, A; Eralp, E

    1991-01-01

    Brain mapping has opened important perspectives for the neurophysiological evaluation of patients, for the discrimination of drug effects on the brain and for the study of the relationship between the brain and behavior. Our Dynamic Brain Mapping System is the result of many years of EEG quantification. It was designed as a software-oriented system to favor the largest clinical application and simultaneously stimulate new research objectives. Data collection and analysis procedures are critically important in brain mapping for a good understanding of the results. For clinical use, the maps should answer relevant EEG questions and be interpretable with the consolidated knowledge. Therefore, we have developed a new type of brain mapping technology which is called "Field blending interpolation" mapping offered together with the conventional technology with user-selectable interpolation algorithms. In addition to diagnosis, the use of computer-analyzed EEG and brain mapping can be instrumental in drug monitoring, drug selection and drug discriminations. Prospective studies are, however, required to validate the use of brain mapping in each of these new areas. Spatial analysis is the original goal of brain mapping. The development of a new data collection procedure and analysis will be instrumental in the determination of an adequate time and space resolution.

  17. Dynamic Simulation in the Processing Industries: Case Studies from Mobil Experience

    Directory of Open Access Journals (Sweden)

    J.W. Womack

    1985-10-01

    Full Text Available This paper provides an overview of Mobil's recent use of dynamic simulation. It provides examples of applications to capital projects, to operator training, and to existing facilities. Techniques and methodology of dynamic simulation are considered. Desirable future developments for dynamic simulation software are discussed.

  18. New systematic methodology for incorporating dynamic heat transfer modelling in multi-phase biochemical reactors.

    Science.gov (United States)

    Fernández-Arévalo, T; Lizarralde, I; Grau, P; Ayesa, E

    2014-09-01

    This paper presents a new modelling methodology for dynamically predicting the heat produced or consumed in the transformations of any biological reactor using Hess's law. Starting from a complete description of model components stoichiometry and formation enthalpies, the proposed modelling methodology has integrated successfully the simultaneous calculation of both the conventional mass balances and the enthalpy change of reaction in an expandable multi-phase matrix structure, which facilitates a detailed prediction of the main heat fluxes in the biochemical reactors. The methodology has been implemented in a plant-wide modelling methodology in order to facilitate the dynamic description of mass and heat throughout the plant. After validation with literature data, as illustrative examples of the capability of the methodology, two case studies have been described. In the first one, a predenitrification-nitrification dynamic process has been analysed, with the aim of demonstrating the easy integration of the methodology in any system. In the second case study, the simulation of a thermal model for an ATAD has shown the potential of the proposed methodology for analysing the effect of ventilation and influent characterization.

  19. Service-Oriented Simulation Framework: An Overview and Unifying Methodology

    CERN Document Server

    Wang, Wenguang; Zhu, Yifan; Li, Qun; 10.1177/0037549710391838

    2010-01-01

    The prevailing net-centric environment demands and enables modeling and simulation to combine efforts from numerous disciplines. Software techniques and methodology, in particular service-oriented architecture, provide such an opportunity. Service-oriented simulation has been an emerging paradigm following on from object- and process-oriented methods. However, the ad-hoc frameworks proposed so far generally focus on specific domains or systems and each has its pros and cons. They are capable of addressing different issues within service-oriented simulation from different viewpoints. It is increasingly important to describe and evaluate the progress of numerous frameworks. In this paper, we propose a novel three-dimensional reference model for a service-oriented simulation paradigm. The model can be used as a guideline or an analytic means to find the potential and possible future directions of the current simulation frameworks. In particular, the model inspects the crossover between the disciplines of modelin...

  20. VERA Core Simulator Methodology for PWR Cycle Depletion

    Energy Technology Data Exchange (ETDEWEB)

    Kochunas, Brendan [University of Michigan; Collins, Benjamin S [ORNL; Jabaay, Daniel [University of Michigan; Kim, Kang Seog [ORNL; Graham, Aaron [University of Michigan; Stimpson, Shane [University of Michigan; Wieselquist, William A [ORNL; Clarno, Kevin T [ORNL; Palmtag, Scott [Core Physics, Inc.; Downar, Thomas [University of Michigan; Gehin, Jess C [ORNL

    2015-01-01

    This paper describes the methodology developed and implemented in MPACT for performing high-fidelity pressurized water reactor (PWR) multi-cycle core physics calculations. MPACT is being developed primarily for application within the Consortium for the Advanced Simulation of Light Water Reactors (CASL) as one of the main components of the VERA Core Simulator, the others being COBRA-TF and ORIGEN. The methods summarized in this paper include a methodology for performing resonance self-shielding and computing macroscopic cross sections, 2-D/1-D transport, nuclide depletion, thermal-hydraulic feedback, and other supporting methods. These methods represent a minimal set needed to simulate high-fidelity models of a realistic nuclear reactor. Results demonstrating this are presented from the simulation of a realistic model of the first cycle of Watts Bar Unit 1. The simulation, which approximates the cycle operation, is observed to be within 50 ppm boron (ppmB) reactivity for all simulated points in the cycle and approximately 15 ppmB for a consistent statepoint. The verification and validation of the PWR cycle depletion capability in MPACT is the focus of two companion papers.

  1. Dynamic simulation of regulatory networks using SQUAD

    Directory of Open Access Journals (Sweden)

    Xenarios Ioannis

    2007-11-01

    Full Text Available Abstract Background The ambition of most molecular biologists is the understanding of the intricate network of molecular interactions that control biological systems. As scientists uncover the components and the connectivity of these networks, it becomes possible to study their dynamical behavior as a whole and discover what is the specific role of each of their components. Since the behavior of a network is by no means intuitive, it becomes necessary to use computational models to understand its behavior and to be able to make predictions about it. Unfortunately, most current computational models describe small networks due to the scarcity of kinetic data available. To overcome this problem, we previously published a methodology to convert a signaling network into a dynamical system, even in the total absence of kinetic information. In this paper we present a software implementation of such methodology. Results We developed SQUAD, a software for the dynamic simulation of signaling networks using the standardized qualitative dynamical systems approach. SQUAD converts the network into a discrete dynamical system, and it uses a binary decision diagram algorithm to identify all the steady states of the system. Then, the software creates a continuous dynamical system and localizes its steady states which are located near the steady states of the discrete system. The software permits to make simulations on the continuous system, allowing for the modification of several parameters. Importantly, SQUAD includes a framework for perturbing networks in a manner similar to what is performed in experimental laboratory protocols, for example by activating receptors or knocking out molecular components. Using this software we have been able to successfully reproduce the behavior of the regulatory network implicated in T-helper cell differentiation. Conclusion The simulation of regulatory networks aims at predicting the behavior of a whole system when subject

  2. Molecular Dynamics Simulations for Predicting Surface Wetting

    Directory of Open Access Journals (Sweden)

    Jing Chen

    2014-06-01

    Full Text Available The investigation of wetting of a solid surface by a liquid provides important insights; the contact angle of a liquid droplet on a surface provides a quantitative measurement of this interaction and the degree of attraction or repulsion of that liquid type by the solid surface. Molecular dynamics (MD simulations are a useful way to examine the behavior of liquids on solid surfaces on a nanometer scale. Thus, we surveyed the state of this field, beginning with the fundamentals of wetting calculations to an examination of the different MD methodologies used. We highlighted some of the advantages and disadvantages of the simulations, and look to the future of computer modeling to understand wetting and other liquid-solid interaction phenomena.

  3. An automated methodology development. [software design for combat simulation

    Science.gov (United States)

    Hawley, L. R.

    1985-01-01

    The design methodology employed in testing the applicability of Ada in large-scale combat simulations is described. Ada was considered as a substitute for FORTRAN to lower life cycle costs and ease the program development efforts. An object-oriented approach was taken, which featured definitions of military targets, the capability of manipulating their condition in real-time, and one-to-one correlation between the object states and real world states. The simulation design process was automated by the problem statement language (PSL)/problem statement analyzer (PSA). The PSL/PSA system accessed the problem data base directly to enhance the code efficiency by, e.g., eliminating non-used subroutines, and provided for automated report generation, besides allowing for functional and interface descriptions. The ways in which the methodology satisfied the responsiveness, reliability, transportability, modifiability, timeliness and efficiency goals are discussed.

  4. Data-driven simulation methodology using DES 4-layer architecture

    Directory of Open Access Journals (Sweden)

    Aida Saez

    2016-05-01

    Full Text Available In this study, we present a methodology to build data-driven simulation models of manufacturing plants. We go further than other research proposals and we suggest focusing simulation model development under a 4-layer architecture (network, logic, database and visual reality. The Network layer includes system infrastructure. The Logic layer covers operations planning and control system, and material handling equipment system. The Database holds all the information needed to perform the simulation, the results used to analyze and the values that the Logic layer is using to manage the Plant. Finally, the Visual Reality displays an augmented reality system including not only the machinery and the movement but also blackboards and other Andon elements. This architecture provides numerous advantages as helps to build a simulation model that consistently considers the internal logistics, in a very flexible way.

  5. A methodology for simulating biological systems using Microsoft Excel.

    Science.gov (United States)

    Brown, A M

    1999-02-01

    The objective of this present study was to develop a simple, easily understood methodology for solving biologically based models using a Microsoft Excel spreadsheet. The method involves the use of in-cell formulas in which Rows and Columns of new data are generated from data typed into the spreadsheet, but does not require any programming skills or use of the macro language. The approach involves entering the key parameter values into the spreadsheet and conducting the simulation by solving a set of equations based on these parameter values. The examples used in this paper are firstly, a simple voltage clamp simulation in which initial parameter values are used to calculate a system in steady state. The second example is a current clamp simulation where steady state is not reached and the solution of the equations for each time increment is used as the input for the next time increment in the simulation. The calculations are based on the Hodgkin Huxley mathematical equations that describe the voltage dependence of ion channel behavior. The problems and flexibility of the method are briefly discussed. The methodology developed in this present study should help novice modelers to create simple simulations without the need to learn a programming language or purchase expensive software.

  6. 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.

  7. Molecular dynamics simulation of pyridine

    Science.gov (United States)

    Trumpakaj, Zygmunt; Linde, Bogumił

    2015-04-01

    Molecular Dynamics (MD) simulations are used for the investigation of molecular motions in pyridine in the temperature range 20-480 K under normal pressure. The results obtained are analyzed within the frame of the Mori Zwanzig memory function formalism. An analytical approximation of the first memory function K(t) is applied to predict some dependences on temperature. Experimental results of the Rayleigh scattering of depolarized light from liquid pyridine are used as the main base for the comparison.

  8. Simulating large-scale pedestrian movement using CA and event driven model: Methodology and case study

    Science.gov (United States)

    Li, Jun; Fu, Siyao; He, Haibo; Jia, Hongfei; Li, Yanzhong; Guo, Yi

    2015-11-01

    Large-scale regional evacuation is an important part of national security emergency response plan. Large commercial shopping area, as the typical service system, its emergency evacuation is one of the hot research topics. A systematic methodology based on Cellular Automata with the Dynamic Floor Field and event driven model has been proposed, and the methodology has been examined within context of a case study involving the evacuation within a commercial shopping mall. Pedestrians walking is based on Cellular Automata and event driven model. In this paper, the event driven model is adopted to simulate the pedestrian movement patterns, the simulation process is divided into normal situation and emergency evacuation. The model is composed of four layers: environment layer, customer layer, clerk layer and trajectory layer. For the simulation of movement route of pedestrians, the model takes into account purchase intention of customers and density of pedestrians. Based on evacuation model of Cellular Automata with Dynamic Floor Field and event driven model, we can reflect behavior characteristics of customers and clerks at the situations of normal and emergency evacuation. The distribution of individual evacuation time as a function of initial positions and the dynamics of the evacuation process is studied. Our results indicate that the evacuation model using the combination of Cellular Automata with Dynamic Floor Field and event driven scheduling can be used to simulate the evacuation of pedestrian flows in indoor areas with complicated surroundings and to investigate the layout of shopping mall.

  9. 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.

  10. 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.

  11. Construction Management Utilizing 4D CAD and Operations Simulation Methodologies

    Institute of Scientific and Technical Information of China (English)

    ZHANG Jianping; ZHANG Yang; HU Zhenzhong; LU Ming

    2008-01-01

    The paper presents applications of simplified discrete-event simulation (SDESA), and 4D-GCPSU,to the National Stadium of the Beijing 2008 Olympics. Taking into account influential factors, e.g., resource, spatial condition, and the randomness of the construction process, the installation process of the steel- structure was simulated and optimized by using genetic algorithm (GA) optimization methodology. The op- erations simulation shortened the installation duration by 39 days (about 16% of the original total duration),guided the manufacturers to plan the construction processes, and provided specific suggestions on the en-try time of the installation components, resulting in resource allocation optimization, resource saving, and construction efficiency improvement. Combining with the optimized schedule, the 4D visualization environ- ment can discover time-space conflicts timely, and may assist project managers to reschedule the construc-tion activities in tune with the site layout and resource allocation.

  12. Extension of dynamics of granular flow methodology to cell biology

    Science.gov (United States)

    Kummer, A.; Ocone, R.

    2003-04-01

    In a previous paper (J. Non-Newtonian Fluid Mech. 76 (1998) 5), the analogy between the methodology typical of the dynamics of polymeric liquids and those used in granular flow theory was investigated. It was shown that such a methodology could be successfully extended to granular flow, and then it was speculated on the possibility of extending it to diverse areas. In this paper two important conclusions are reached. Firstly we show that the methodology behind the statistical theories (which starting from the microstructural element eventually leads to the formulation of constitutive equations (AICHE Symposium Series, Vol. 93, 1997, p. 103)) can be extended to an apparently completely different field, namely cell biology. We then show that classical thermodynamics, as applied to epigenetic systems, presents limitations which can be overcome following an axiomatic thermodynamic route (J. Rheol. 37 (1993) 727).

  13. Using Simulation to Assess the Opportunities of Dynamic Waste Collection

    NARCIS (Netherlands)

    Mes, Martijn R.K.

    In this paper, we illustrate the use of discrete event simulation to evaluate how dynamic planning methodologies can be best applied for the collection of waste from underground containers. We present a case study that took place at the waste collection company Twente Milieu, located in The

  14. Using simulation to assess the opportunities of dynamic waste collection

    NARCIS (Netherlands)

    Mes, Martijn R.K.; Bangsow, S.

    2012-01-01

    In this chapter, we illustrate the use of discrete event simulation to evaluate how dynamic planning methodologies can be best applied for the collection of waste from underground containers. We present a case study that took place at the waste collection company Twente Milieu, located in The

  15. A pollution reduction methodology for chemical process simulators

    Energy Technology Data Exchange (ETDEWEB)

    Mallick, S.K.; Cabezas, H.; Bare, J.C.; Sikdar, S.K. [Environmental Protection Agency, Cincinnati, OH (United States). National Risk Management Research Lab.

    1996-11-01

    A pollution minimization methodology was developed for chemical process design using computer simulation. It is based on a pollution balance that at steady state is used to define a pollution index with units of mass of pollution per mass of products. The pollution balance has been modified by weighing the mass flowrate of each pollutant by its potential environmental impact score. This converts the mass balance into an environmental impact balance. This balance defines an impact index with units of environmental impact per mass of products. The impact index measures the potential environmental effects of process wastes. Three different schemes for chemical ranking were considered: (1) no ranking, (2) simple ranking from 0 to 3, and (3) ranking by a scientifically derived measure of human health and environmental effects. Use of the methodology is illustrated with two examples from the production of (1) methyl ethyl ketone and (2) synthetic ammonia.

  16. A Novel Dynamic Co-Simulation Analysis for Overall Closed Loop Operation Control of a Large Wind Turbine

    Directory of Open Access Journals (Sweden)

    Ching-Sung Wang

    2016-08-01

    Full Text Available A novel dynamic co-simulation methodology of overall wind turbine systems is presented. This methodology combines aerodynamics, mechanism dynamics, control system dynamics, and subsystems dynamics. Aerodynamics and turbine properties were modeled in FAST (Fatigue, Aerodynamic, Structures, and Turbulence, and ADAMS (Automatic Dynamic Analysis of Mechanical Systems performed the mechanism dynamics; control system dynamics and subsystem dynamics such as generator, pitch control system, and yaw control system were modeled and built in MATLAB/SIMULINK. Thus, this comprehensive integration of methodology expands both the flexibility and controllability of wind turbines. The dynamic variations of blades, rotor dynamic response, and tower vibration can be performed under different inputs of wind profile, and the control strategies can be verified in the different closed loop simulation. Besides, the dynamic simulation results are compared with the measuring results of SCADA (Supervisory Control and Data Acquisition of a 2 MW wind turbine for ensuring the novel dynamic co-simulation methodology.

  17. Determining the number of kanbans for dynamic production systems: An integrated methodology

    Directory of Open Access Journals (Sweden)

    Özlem Uzun Araz

    2016-08-01

    Full Text Available Just-in-time (JIT is a management philosophy that reduces the inventory levels and eliminates manufacturing wastes by producing only the right quantity at the right time. A kanban system is one of the key elements of JIT philosophy. Kanbans are used to authorize production and to control movement of materials in JIT systems. In Kanban systems, the efficiency of the manufacturing system depends on several factors such as number of kanbans, container size etc. Hence, determining the number of kanbans is a critical decision in Kanban systems. The aim of this study is to develop a methodology that can be used in order to determine the number of kanbans in a dynamic production environment. In this methodology, the changes in system state is monitored in real time manner, and the number of the kanbans are dynamically re-arranged. The proposed methodology integrates simulation, neural networks and Mamdani type fuzzy inference system. The methodology is modelled in simulation environment and applied on a hypothetic production system. We also performed several comparisons for different control policies to show the effectiveness of the proposed methodology.

  18. 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...

  19. Grand canonical Molecular Dynamics Simulations

    CERN Document Server

    Fritsch, S; Junghans, C; Ciccotti, G; Site, L Delle; Kremer, K

    2011-01-01

    For simulation studies of (macro-) molecular liquids it would be of significant interest to be able to adjust/increase the level of resolution within one region of space, while allowing for the free exchange of molecules between (open) regions of different resolution/representation. In the present work we generalize the adaptive resolution idea in terms of a generalized Grand Canonical approach. This provides a robust framework for truly open Molecular Dynamics systems. We apply the method to liquid water at ambient conditions.

  20. Electric and plug-in hybrid vehicles advanced simulation methodologies

    CERN Document Server

    Varga, Bogdan Ovidiu; Moldovanu, Dan; Iclodean, Calin

    2015-01-01

    This book is designed as an interdisciplinary platform for specialists working in electric and plug-in hybrid electric vehicles powertrain design and development, and for scientists who want to get access to information related to electric and hybrid vehicle energy management, efficiency and control. The book presents the methodology of simulation that allows the specialist to evaluate electric and hybrid vehicle powertrain energy flow, efficiency, range and consumption. The mathematics behind each electric and hybrid vehicle component is explained and for each specific vehicle the powertrain

  1. The SIMRAND methodology - Simulation of Research and Development Projects

    Science.gov (United States)

    Miles, R. F., Jr.

    1984-01-01

    In research and development projects, a commonly occurring management decision is concerned with the optimum allocation of resources to achieve the project goals. Because of resource constraints, management has to make a decision regarding the set of proposed systems or tasks which should be undertaken. SIMRAND (Simulation of Research and Development Projects) is a methodology which was developed for aiding management in this decision. Attention is given to a problem description, aspects of model formulation, the reduction phase of the model solution, the simulation phase, and the evaluation phase. The implementation of the considered approach is illustrated with the aid of an example which involves a simplified network of the type used to determine the price of silicon solar cells.

  2. Humanoid robot simulator: a realistic dynamics approach

    OpenAIRE

    Lima, José; Gonçalves, José; Costa, Paulo; Moreira, António

    2008-01-01

    This paper describes a humanoid robot simulator with realistic dynamics. As simulation is a powerful tool for speeding up the control software development, the suggested accurate simulator allows to accomplish this goal. The simulator, based on the Open Dynamics Engine and GLScene graphics library, provides instant visual feedback and allows the user to test any control strategy without damaging the real robot in the early stages of the development. The proposed simulator also captures some c...

  3. Experimental methodology for computational fluid dynamics code validation

    Energy Technology Data Exchange (ETDEWEB)

    Aeschliman, D.P.; Oberkampf, W.L.

    1997-09-01

    Validation of Computational Fluid Dynamics (CFD) codes is an essential element of the code development process. Typically, CFD code validation is accomplished through comparison of computed results to previously published experimental data that were obtained for some other purpose, unrelated to code validation. As a result, it is a near certainty that not all of the information required by the code, particularly the boundary conditions, will be available. The common approach is therefore unsatisfactory, and a different method is required. This paper describes a methodology developed specifically for experimental validation of CFD codes. The methodology requires teamwork and cooperation between code developers and experimentalists throughout the validation process, and takes advantage of certain synergisms between CFD and experiment. The methodology employs a novel uncertainty analysis technique which helps to define the experimental plan for code validation wind tunnel experiments, and to distinguish between and quantify various types of experimental error. The methodology is demonstrated with an example of surface pressure measurements over a model of varying geometrical complexity in laminar, hypersonic, near perfect gas, 3-dimensional flow.

  4. Development of test methodology for dynamic mechanical analysis instrumentation

    Science.gov (United States)

    Allen, V. R.

    1982-08-01

    Dynamic mechanical analysis instrumentation was used for the development of specific test methodology in the determination of engineering parameters of selected materials, esp. plastics and elastomers, over a broad range of temperature with selected environment. The methodology for routine procedures was established with specific attention given to sample geometry, sample size, and mounting techniques. The basic software of the duPont 1090 thermal analyzer was used for data reduction which simplify the theoretical interpretation. Clamps were developed which allowed 'relative' damping during the cure cycle to be measured for the fiber-glass supported resin. The correlation of fracture energy 'toughness' (or impact strength) with the low temperature (glassy) relaxation responses for a 'rubber-modified' epoxy system was negative in result because the low-temperature dispersion mode (-80 C) of the modifier coincided with that of the epoxy matrix, making quantitative comparison unrealistic.

  5. Recursive modular modelling methodology for lumped-parameter dynamic systems.

    Science.gov (United States)

    Orsino, Renato Maia Matarazzo

    2017-08-01

    This paper proposes a novel approach to the modelling of lumped-parameter dynamic systems, based on representing them by hierarchies of mathematical models of increasing complexity instead of a single (complex) model. Exploring the multilevel modularity that these systems typically exhibit, a general recursive modelling methodology is proposed, in order to conciliate the use of the already existing modelling techniques. The general algorithm is based on a fundamental theorem that states the conditions for computing projection operators recursively. Three procedures for these computations are discussed: orthonormalization, use of orthogonal complements and use of generalized inverses. The novel methodology is also applied for the development of a recursive algorithm based on the Udwadia-Kalaba equation, which proves to be identical to the one of a Kalman filter for estimating the state of a static process, given a sequence of noiseless measurements representing the constraints that must be satisfied by the system.

  6. Montecarlo simulation for a new high resolution elemental analysis methodology

    Energy Technology Data Exchange (ETDEWEB)

    Figueroa S, Rodolfo; Brusa, Daniel; Riveros, Alberto [Universidad de La Frontera, Temuco (Chile). Facultad de Ingenieria y Administracion

    1996-12-31

    Full text. Spectra generated by binary, ternary and multielement matrixes when irradiated by a variable energy photon beam are simulated by means of a Monte Carlo code. Significative jumps in the counting rate are shown when the photon energy is just over the edge associated to each element, because of the emission of characteristic X rays. For a given associated energy, the net height of these jumps depends mainly on the concentration and of the sample absorption coefficient. The spectra were obtained by a monochromatic energy scan considering all the emitted radiation by the sample in a 2{pi} solid angle, associating a single multichannel spectrometer channel to each incident energy (Multichannel Scaling (MCS) mode). The simulated spectra were made with Monte Carlo simulation software adaptation of the package called PENELOPE (Penetration and Energy Loss of Positrons and Electrons in matter). The results show that it is possible to implement a new high resolution spectroscopy methodology, where a synchrotron would be an ideal source, due to the high intensity and ability to control the energy of the incident beam. The high energy resolution would be determined by the monochromating system and not by the detection system and not by the detection system, which would basicalbe a photon counter. (author)

  7. Simulation Environment Based on the Universal Verification Methodology

    CERN Document Server

    Fiergolski, Adrian

    2016-01-01

    Universal Verification Methodology (UVM) is a standardized approach of verifying integrated circuit designs, targeting a Coverage-Driven Verification (CDV). It combines automatic test generation, self-checking testbenches, and coverage metrics to indicate progress in the design verification. The flow of the CDV differs from the traditional directed-testing approach. With the CDV, a testbench developer, by setting the verification goals, starts with an structured plan. Those goals are targeted further by a developed testbench, which generates legal stimuli and sends them to a device under test (DUT). The progress is measured by coverage monitors added to the simulation environment. In this way, the non-exercised functionality can be identified. Moreover, the additional scoreboards indicate undesired DUT behaviour. Such verification environments were developed for three recent ASIC and FPGA projects which have successfully implemented the new work-flow: (1) the CLICpix2 65 nm CMOS hybrid pixel readout ASIC desi...

  8. Simulation Environment Based on the Universal Verification Methodology

    CERN Document Server

    AUTHOR|(SzGeCERN)697338

    2016-01-01

    Universal Verification Methodology (UVM) is a standardized approach of verifying integrated circuit designs, targeting a Coverage-Driven Verification (CDV). It combines automatic test generation, self-checking testbenches, and coverage metrics to indicate progress in the design verification. The flow of the CDV differs from the traditional directed-testing approach. With the CDV, a testbench developer, by setting the verification goals, starts with an structured plan. Those goals are targeted further by a developed testbench, which generates legal stimuli and sends them to a device under test (DUT). The progress is measured by coverage monitors added to the simulation environment. In this way, the non-exercised functionality can be identified. Moreover, the additional scoreboards indicate undesired DUT behaviour. Such verification environments were developed for three recent ASIC and FPGA projects which have successfully implemented the new work-flow: (1) the CLICpix2 65 nm CMOS hybrid pixel readout ASIC desi...

  9. Methodological aspects of EEG and Body dynamics measurements during motion.

    Directory of Open Access Journals (Sweden)

    Pedro eReis

    2014-03-01

    Full Text Available EEG involves recording, analysis, and interpretation of voltages recorded on the human scalp originating from brain grey matter. EEG is one of the favorite methods to study and understand processes that underlie behavior. This is so, because EEG is relatively cheap, easy to wear, light weight and has high temporal resolution. In terms of behavior, this encompasses actions, such as movements, that are performed in response to the environment. However, there are methodological difficulties when recording EEG during movement such as movement artifacts. Thus, most studies about the human brain have examined activations during static conditions. This article attempts to compile and describe relevant methodological solutions that emerged in order to measure body and brain dynamics during motion. These descriptions cover suggestions of how to avoid and reduce motion artifacts, hardware, software and techniques for synchronously recording EEG, EMG, kinematics, kinetics and eye movements during motion. Additionally, we present various recording systems, EEG electrodes, caps and methods for determination of real/custom electrode positions. In the end we will conclude that it is possible to record and analyze synchronized brain and body dynamics related to movement or exercise tasks.

  10. Methodology for simulation of geomagnetically induced currents in power systems

    Directory of Open Access Journals (Sweden)

    Boteler David

    2014-07-01

    Full Text Available To assess the geomagnetic hazard to power systems it is useful to be able to simulate the geomagnetically induced currents (GIC that are produced during major geomagnetic disturbances. This paper examines the methodology used in power system analysis and shows how it can be applied to modelling GIC. Electric fields in the area of the power network are used to determine the voltage sources or equivalent current sources in the transmission lines. The power network can be described by a mesh impedance matrix which is combined with the voltage sources to calculate the GIC in each loop. Alternatively the power network can be described by a nodal admittance matrix which is combined with the sum of current sources into each node to calculate the nodal voltages which are then used to calculate the GIC in the transmission lines and GIC flowing to ground at each substation. Practical calculations can be made by superposition of results calculated separately for northward and eastward electric fields. This can be done using magnetic data from a single observatory to calculate an electric field that is a uniform approximation of the field over the area of the power system. It is also shown how the superposition of results can be extended to use data from two observatories: approximating the electric field by a linear variation between the two observatory locations. These calculations provide an efficient method for simulating the GIC that would be produced by historically significant geomagnetic storm events.

  11. 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.

  12. Simulation methodology development for rotating blade containment analysis

    Institute of Scientific and Technical Information of China (English)

    Qing HE; Hai-jun XUAN; Lian-fang LIAO; Wei-rong HONG; Rong-ren WU

    2012-01-01

    An experimental and numerical investigation on the aeroengine blade/case containment analysis is presented.Blade out containment capability analysis is an essential step in the new aeroengine design,but containment tests are time-consuming and incur significant costs; thus,developing a short-period and low-cost numerical method is warranted.Using explicit nonlinear dynamic finite element analysis software,the present study numerically investigated the high-speed impact process for simulated blade containment tests which were carried out on high-speed spin testing facility.A number of simulations were conducted using finite element models with different mesh sizes and different values of both the contact penalty factor and the friction coefficient.Detailed comparisons between the experimental and numerical results reveal that the mesh size and the friction coefficient have a considerable impact on the results produced.It is shown that a finer mesh will predict lower containment capability of the case,which is closer to the test data.A larger value of the friction coefficient also predicts lower containment capability.However,the contact penalty factor has little effect on the simulation results if it is large enough to avoid false penetration.

  13. Simulation of Broadband Time Histories Combining Deterministic and Stochastic Methodologies

    Science.gov (United States)

    Graves, R. W.; Pitarka, A.

    2003-12-01

    simulated time histories. This process appears to be justified since the amplification functions vary slowly with frequency and the method produces favorable comparisons with observed broadband motions. We have tested the methodology using ground motion recordings of the Northridge and Loma Prieta earthquakes.

  14. Methodology for simulation of unsteady flows to determine the time-dependent interference between stationary and moving boundaries

    Science.gov (United States)

    Singh, Kamakhya Prasad

    1995-01-01

    A new methodology is developed to simulate unsteady flows about prescribed and aerodynamically determined moving boundary problems. The method couples the fluid dynamics and rigid-body dynamics equations to capture the time-dependent interference between stationary and moving boundaries. The unsteady, compressible, inviscid (Euler) equations are solved on dynamic, unstructured grids by an explicit, finite-volume, upwind method. For efficiency, the grid adaptation is performed within a window around the moving object. The Eulerian equations of the rigid-body dynamics are solved by a Runge-Kutta method in a non-inertial frame of reference. The two-dimensional flow solver is validated by computing the flow past a sinusoidally-pitching airfoil and comparing these results with the experimental data. The overall methodology is used for two two-dimensional examples: the flow past an airfoil which is performing a three-degrees-of-freedom motion in a transonic freestream, and the free-fall of a store after separation from a wing-section. Then the unstructured mesh methodology is extended to three-dimensions to simulate unsteady flow past bodies in relative motion, where the trajectory is determined from the instantaneous aerodynamics. The flow solver and the adaptation scheme in three dimensions are validated by simulating the transonic, unsteady flow around a wing undergoing a forced, periodic, pitching motion, and comparing the results with the experimental data. To validate the trajectory code, the six-degrees-of-freedom motion of a store separating from a wing was computed using the experimentally determined force and moment fields, then comparing with an independently generated trajectory. Finally, the overall methodology was demonstrated by simulating the unsteady flowfield and the trajectory of a store dropped from a wing. The methodology, its computational cost notwithstanding, has proven to be accurate, automated, easy for dynamic gridding, and relatively efficient

  15. Simulation environment based on the Universal Verification Methodology

    Science.gov (United States)

    Fiergolski, A.

    2017-01-01

    Universal Verification Methodology (UVM) is a standardized approach of verifying integrated circuit designs, targeting a Coverage-Driven Verification (CDV). It combines automatic test generation, self-checking testbenches, and coverage metrics to indicate progress in the design verification. The flow of the CDV differs from the traditional directed-testing approach. With the CDV, a testbench developer, by setting the verification goals, starts with an structured plan. Those goals are targeted further by a developed testbench, which generates legal stimuli and sends them to a device under test (DUT). The progress is measured by coverage monitors added to the simulation environment. In this way, the non-exercised functionality can be identified. Moreover, the additional scoreboards indicate undesired DUT behaviour. Such verification environments were developed for three recent ASIC and FPGA projects which have successfully implemented the new work-flow: (1) the CLICpix2 65 nm CMOS hybrid pixel readout ASIC design; (2) the C3PD 180 nm HV-CMOS active sensor ASIC design; (3) the FPGA-based DAQ system of the CLICpix chip. This paper, based on the experience from the above projects, introduces briefly UVM and presents a set of tips and advices applicable at different stages of the verification process-cycle.

  16. Comprehensive numerical methodology for direct numerical simulations of compressible Rayleigh-Taylor instability

    Science.gov (United States)

    Reckinger, Scott J.; Livescu, Daniel; Vasilyev, Oleg V.

    2016-05-01

    An investigation of compressible Rayleigh-Taylor instability (RTI) using Direct Numerical Simulations (DNS) requires efficient numerical methods, advanced boundary conditions, and consistent initialization in order to capture the wide range of scales and vortex dynamics present in the system, while reducing the computational impact associated with acoustic wave generation and the subsequent interaction with the flow. An advanced computational framework is presented that handles the challenges introduced by considering the compressive nature of RTI systems, which include sharp interfacial density gradients on strongly stratified background states, acoustic wave generation and removal at computational boundaries, and stratification dependent vorticity production. The foundation of the numerical methodology described here is the wavelet-based grid adaptivity of the Parallel Adaptive Wavelet Collocation Method (PAWCM) that maintains symmetry in single-mode RTI systems to extreme late-times. PAWCM is combined with a consistent initialization, which reduces the generation of acoustic disturbances, and effective boundary treatments, which prevent acoustic reflections. A dynamic time integration scheme that can handle highly nonlinear and potentially stiff systems, such as compressible RTI, completes the computational framework. The numerical methodology is used to simulate two-dimensional single-mode RTI to extreme late-times for a wide range of flow compressibility and variable density effects. The results show that flow compressibility acts to reduce the growth of RTI for low Atwood numbers, as predicted from linear stability analysis.

  17. Enhanced sampling techniques in molecular dynamics simulations of biological systems.

    Science.gov (United States)

    Bernardi, Rafael C; Melo, Marcelo C R; Schulten, Klaus

    2015-05-01

    Molecular dynamics has emerged as an important research methodology covering systems to the level of millions of atoms. However, insufficient sampling often limits its application. The limitation is due to rough energy landscapes, with many local minima separated by high-energy barriers, which govern the biomolecular motion. In the past few decades methods have been developed that address the sampling problem, such as replica-exchange molecular dynamics, metadynamics and simulated annealing. Here we present an overview over theses sampling methods in an attempt to shed light on which should be selected depending on the type of system property studied. Enhanced sampling methods have been employed for a broad range of biological systems and the choice of a suitable method is connected to biological and physical characteristics of the system, in particular system size. While metadynamics and replica-exchange molecular dynamics are the most adopted sampling methods to study biomolecular dynamics, simulated annealing is well suited to characterize very flexible systems. The use of annealing methods for a long time was restricted to simulation of small proteins; however, a variant of the method, generalized simulated annealing, can be employed at a relatively low computational cost to large macromolecular complexes. Molecular dynamics trajectories frequently do not reach all relevant conformational substates, for example those connected with biological function, a problem that can be addressed by employing enhanced sampling algorithms. This article is part of a Special Issue entitled Recent developments of molecular dynamics. Copyright © 2014 Elsevier B.V. All rights reserved.

  18. Sensitivity Analysis of Fire Dynamics Simulation

    DEFF Research Database (Denmark)

    Brohus, Henrik; Nielsen, Peter V.; Petersen, Arnkell J.

    2007-01-01

    equations require solution of the issues of combustion and gas radiation to mention a few. This paper performs a sensitivity analysis of a fire dynamics simulation on a benchmark case where measurement results are available for comparison. The analysis is performed using the method of Elementary Effects......In case of fire dynamics simulation requirements to reliable results are most often very high due to the severe consequences of erroneous results. At the same time it is a well known fact that fire dynamics simulation constitutes rather complex physical phenomena which apart from flow and energy...

  19. Steered molecular dynamics simulations of protein-ligand interactions

    Institute of Scientific and Technical Information of China (English)

    XU; Yechun; SHEN; Jianhua; LUO; Xiaomin; SHEN; Xu; CHEN; Ka

    2004-01-01

    Studies of protein-ligand interactions are helpful to elucidating the mechanisms of ligands, providing clues for rational drug design. The currently developed steered molecular dynamics (SMD) is a complementary approach to experimental techniques in investigating the biochemical processes occurring at microsecond or second time scale, thus SMD may provide dynamical and kinetic processes of ligand-receptor binding and unbinding, which cannot be accessed by the experimental methods. In this article, the methodology of SMD is described, and the applications of SMD simulations for obtaining dynamic insights into protein-ligand interactions are illustrated through two of our own examples. One is associated with the simulations of binding and unbinding processes between huperzine A and acetylcholinesterase, and the other is concerned with the unbinding process of α-APA from HIV-1 reverse transcriptase.

  20. Dynamic Simulation for Missile Erection System

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    In order to study the dynamic characteristics of the missile erection system, it can be considered as a rigid-flexible coupling multi-body system. Firstly, the actual system is abstracted as an equal and simplified one and then the forces applied to it are analyzed. Secondly, the rigid-flexible coupling dynamic simulation for erection system is accomplished by use of the system simulation software, for example Pro/E, ADAMS, ANSYS, MATLAB/Simulink, etc. Finally, having the aid of simulation results, the kinetic and dynamic characteristics of the flexible bodies in erection system are analyzed.The simulation considering the erection system as a rigid-flexible coupling system can provide valuable results to the research of its kinetic, dynamic and vibrational characteristics.

  1. Dynamic rod worth simulation study for a sodium-cooled TRU burner

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Sang Ji; Ha, Pham Nhu Viet, E-mail: phamha@kaeri.re.kr; Lee, Min Jae; Kang, Chang Mu

    2015-12-15

    Highlights: • Dynamic rod worth calculation methodology for a sodium-cooled TRU burner was developed. • The spatial weighting functions were relatively insensitive to control rods position. • The simulated pseudo detector response agreed well with the calculated core power. • The simulated dynamic rod worths compared well against the simulated static values. • Impact of individual detector on the simulated dynamic worth was evaluated. - Abstract: This paper presents a preliminary dynamic rod worth simulation study for a TRU burner core mockup of the PGSFR (Korean Prototype Gen-IV Sodium-cooled Fast Reactor) named BFS-76-1A so as to establish a calculation methodology for evaluating the rod worth of the PGSFR. The simulation method was mainly based on a three-dimensional multi-group nodal diffusion transient code for fast reactors in which the rod drop simulation for the BFS-76-1A was performed and all the fuel assemblies were taken into account for the detector response calculation. Then the dynamic rod worths were inferred from the simulated detector responses using an inverse point kinetics model and compared against the simulated static worths. The results show good agreement between the simulated pseudo detector response and the calculated core power as well as between the simulated dynamic and static rod worths, and thus indicate that the dynamic rod worth simulation method developed in this work can be applied to the rod worth estimation and validation for the PGSFR.

  2. A framework for using simulation methodology in ergonomics interventions in design projects

    DEFF Research Database (Denmark)

    Broberg, Ole; Duarte, Francisco; Andersen, Simone Nyholm

    2014-01-01

    The aim of this paper is to outline a framework of simulation methodology in design processes from an ergonomics perspective......The aim of this paper is to outline a framework of simulation methodology in design processes from an ergonomics perspective...

  3. 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.

  4. Integrated modeling methodology for microtubule dynamics and Taxol kinetics with experimentally identifiable parameters.

    Science.gov (United States)

    Zhao, He; Sokhansanj, Bahrad A

    2007-10-01

    Microtubule dynamics play a critical role in cell function and stress response, modulating mitosis, morphology, signaling, and transport. Drugs such as paclitaxel (Taxol) can impact tubulin polymerization and affect microtubule dynamics. While theoretical methods have been previously proposed to simulate microtubule dynamics, we develop a methodology here that can be used to compare model predictions with experimental data. Our model is a hybrid of (1) a simple two-state stochastic formulation of tubulin polymerization kinetics and (2) an equilibrium approximation for the chemical kinetics of Taxol drug binding to microtubule ends. Model parameters are biologically realistic, with values taken directly from experimental measurements. Model validation is conducted against published experimental data comparing optical measurements of microtubule dynamics in cultured cells under normal and Taxol-treated conditions. To compare model predictions with experimental data requires applying a "windowing" strategy on the spatiotemporal resolution of the simulation. From a biological perspective, this is consistent with interpreting the microtubule "pause" phenomenon as at least partially an artifact of spatiotemporal resolution limits on experimental measurement.

  5. Methodology for computational fluid dynamics code verification/validation

    Energy Technology Data Exchange (ETDEWEB)

    Oberkampf, W.L.; Blottner, F.G.; Aeschliman, D.P.

    1995-07-01

    The issues of verification, calibration, and validation of computational fluid dynamics (CFD) codes has been receiving increasing levels of attention in the research literature and in engineering technology. Both CFD researchers and users of CFD codes are asking more critical and detailed questions concerning the accuracy, range of applicability, reliability and robustness of CFD codes and their predictions. This is a welcomed trend because it demonstrates that CFD is maturing from a research tool to the world of impacting engineering hardware and system design. In this environment, the broad issue of code quality assurance becomes paramount. However, the philosophy and methodology of building confidence in CFD code predictions has proven to be more difficult than many expected. A wide variety of physical modeling errors and discretization errors are discussed. Here, discretization errors refer to all errors caused by conversion of the original partial differential equations to algebraic equations, and their solution. Boundary conditions for both the partial differential equations and the discretized equations will be discussed. Contrasts are drawn between the assumptions and actual use of numerical method consistency and stability. Comments are also made concerning the existence and uniqueness of solutions for both the partial differential equations and the discrete equations. Various techniques are suggested for the detection and estimation of errors caused by physical modeling and discretization of the partial differential equations.

  6. Simulating Flexible-Spacecraft Dynamics and Control

    Science.gov (United States)

    Fedor, Joseph

    1987-01-01

    Versatile program applies to many types of spacecraft and dynamical problems. Flexible Spacecraft Dynamics and Control program (FSD) developed to aid in simulation of large class of flexible and rigid spacecraft. Extremely versatile and used in attitude dynamics and control analysis as well as in-orbit support of deployment and control of spacecraft. Applicable to inertially oriented spinning, Earth-oriented, or gravity-gradient-stabilized spacecraft. Written in FORTRAN 77.

  7. 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.)

  8. Molecular Dynamics Simulations of Simple Liquids

    Science.gov (United States)

    Speer, Owner F.; Wengerter, Brian C.; Taylor, Ramona S.

    2004-01-01

    An experiment, in which students were given the opportunity to perform molecular dynamics simulations on a series of molecular liquids using the Amber suite of programs, is presented. They were introduced to both physical theories underlying classical mechanics simulations and to the atom-atom pair distribution function.

  9. 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....

  10. Molecular Dynamics Simulations of Simple Liquids

    Science.gov (United States)

    Speer, Owner F.; Wengerter, Brian C.; Taylor, Ramona S.

    2004-01-01

    An experiment, in which students were given the opportunity to perform molecular dynamics simulations on a series of molecular liquids using the Amber suite of programs, is presented. They were introduced to both physical theories underlying classical mechanics simulations and to the atom-atom pair distribution function.

  11. 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...

  12. A methodology for the efficient integration of transient constraints in the design of aircraft dynamic systems

    Science.gov (United States)

    Phan, Leon L.

    The motivation behind this thesis mainly stems from previous work performed at Hispano-Suiza (Safran Group) in the context of the European research project "Power Optimised Aircraft". Extensive testing on the COPPER Bird RTM, a test rig designed to characterize aircraft electrical networks, demonstrated the relevance of transient regimes in the design and development of dynamic systems. Transient regimes experienced by dynamic systems may have severe impacts on the operation of the aircraft. For example, the switching on of a high electrical load might cause a network voltage drop inducing a loss of power available to critical aircraft systems. These transient behaviors are thus often regulated by dynamic constraints, requiring the dynamic signals to remain within bounds whose values vary with time. The verification of these peculiar types of constraints, which generally requires high-fidelity time-domain simulation, intervenes late in the system development process, thus potentially causing costly design iterations. The research objective of this thesis is to develop a methodology that integrates the verification of dynamic constraints in the early specification of dynamic systems. In order to circumvent the inefficiencies of time-domain simulation, multivariate dynamic surrogate models of the original time-domain simulation models are generated, building on a nonlinear system identification technique using wavelet neural networks (or wavenets), which allow the multiscale nature of transient signals to be captured. However, training multivariate wavenets can become computationally prohibitive as the number of design variables increases. Therefore, an alternate approach is formulated, in which dynamic surrogate models using sigmoid-based neural networks are used to emulate the transient behavior of the envelopes of the time-domain response. Thus, in order to train the neural network, the envelopes are extracted by first separating the scales of the dynamic response

  13. Novel Methodology for Functional Modeling and Simulation of Wireless Embedded Systems

    Directory of Open Access Journals (Sweden)

    Nitasha Jugessur

    2008-07-01

    Full Text Available A novel methodology is presented for the modeling and the simulation of wireless embedded systems. Tight interaction between the analog and the digital functionality makes the design and verification of such systems a real challenge. The applied methodology brings together the functional models of the baseband algorithms written in C language with the circuit descriptions at behavioral level in Verilog or Verilog-AMS for the system simulations in a single kernel environment. The physical layer of an ultrawideband system has been successfully modeled and simulated. The results confirm that this methodology provides a standardized framework in order to efficiently and accurately simulate complex mixed signal applications for embedded systems.

  14. Spin dynamics simulations at AGS

    Energy Technology Data Exchange (ETDEWEB)

    Huang, H.; MacKay, W.W.; Meot, F.; Roser, T.

    2010-05-23

    To preserve proton polarization through acceleration, it is important to have a correct model of the process. It has been known that with the insertion of the two helical partial Siberian snakes in the Alternating Gradient Synchrotron (AGS), the MAD model of AGS can not deal with a field map with offset orbit. The stepwise ray-tracing code Zgoubi provides a tool to represent the real electromagnetic fields in the modeling of the optics and spin dynamics for the AGS. Numerical experiments of resonance crossing, including spin dynamics in presence of the snakes and Q-jump, have been performed in AGS lattice models, using Zgoubi. This contribution reports on various results so obtained.

  15. 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.

  16. Data Mining: A Hybrid Methodology for Complex and Dynamic Research

    Science.gov (United States)

    Lang, Susan; Baehr, Craig

    2012-01-01

    This article provides an overview of the ways in which data and text mining have potential as research methodologies in composition studies. It introduces data mining in the context of the field of composition studies and discusses ways in which this methodology can complement and extend our existing research practices by blending the best of what…

  17. Data Mining: A Hybrid Methodology for Complex and Dynamic Research

    Science.gov (United States)

    Lang, Susan; Baehr, Craig

    2012-01-01

    This article provides an overview of the ways in which data and text mining have potential as research methodologies in composition studies. It introduces data mining in the context of the field of composition studies and discusses ways in which this methodology can complement and extend our existing research practices by blending the best of what…

  18. 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....

  19. 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.

  20. 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...

  1. Causality analysis in business performance measurement system using system dynamics methodology

    Science.gov (United States)

    Yusof, Zainuridah; Yusoff, Wan Fadzilah Wan; Maarof, Faridah

    2014-07-01

    One of the main components of the Balanced Scorecard (BSC) that differentiates it from any other performance measurement system (PMS) is the Strategy Map with its unidirectional causality feature. Despite its apparent popularity, criticisms on the causality have been rigorously discussed by earlier researchers. In seeking empirical evidence of causality, propositions based on the service profit chain theory were developed and tested using the econometrics analysis, Granger causality test on the 45 data points. However, the insufficiency of well-established causality models was found as only 40% of the causal linkages were supported by the data. Expert knowledge was suggested to be used in the situations of insufficiency of historical data. The Delphi method was selected and conducted in obtaining the consensus of the causality existence among the 15 selected expert persons by utilizing 3 rounds of questionnaires. Study revealed that only 20% of the propositions were not supported. The existences of bidirectional causality which demonstrate significant dynamic environmental complexity through interaction among measures were obtained from both methods. With that, a computer modeling and simulation using System Dynamics (SD) methodology was develop as an experimental platform to identify how policies impacting the business performance in such environments. The reproduction, sensitivity and extreme condition tests were conducted onto developed SD model to ensure their capability in mimic the reality, robustness and validity for causality analysis platform. This study applied a theoretical service management model within the BSC domain to a practical situation using SD methodology where very limited work has been done.

  2. 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

  3. 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.

  4. Field Programmable Gate Array Reliability Analysis Using the Dynamic Flowgraph Methodology

    Directory of Open Access Journals (Sweden)

    Phillip McNelles

    2016-10-01

    Full Text Available Field programmable gate array (FPGA-based systems are thought to be a practical option to replace certain obsolete instrumentation and control systems in nuclear power plants. An FPGA is a type of integrated circuit, which is programmed after being manufactured. FPGAs have some advantages over other electronic technologies, such as analog circuits, microprocessors, and Programmable Logic Controllers (PLCs, for nuclear instrumentation and control, and safety system applications. However, safety-related issues for FPGA-based systems remain to be verified. Owing to this, modeling FPGA-based systems for safety assessment has now become an important point of research. One potential methodology is the dynamic flowgraph methodology (DFM. It has been used for modeling software/hardware interactions in modern control systems. In this paper, FPGA logic was analyzed using DFM. Four aspects of FPGAs are investigated: the “IEEE 1164 standard,” registers (D flip-flops, configurable logic blocks, and an FPGA-based signal compensator. The ModelSim simulations confirmed that DFM was able to accurately model those four FPGA properties, proving that DFM has the potential to be used in the modeling of FPGA-based systems. Furthermore, advantages of DFM over traditional reliability analysis methods and FPGA simulators are presented, along with a discussion of potential issues with using DFM for FPGA-based system modeling.

  5. Field programmable gate array reliability analysis using the dynamic flow graph methodology

    Energy Technology Data Exchange (ETDEWEB)

    McNelles, Phillip; Lu, Lixuan [Faculty of Energy Systems and Nuclear Science, University of Ontario Institute of Technology (UOIT), Ontario (Canada)

    2016-10-15

    Field programmable gate array (FPGA)-based systems are thought to be a practical option to replace certain obsolete instrumentation and control systems in nuclear power plants. An FPGA is a type of integrated circuit, which is programmed after being manufactured. FPGAs have some advantages over other electronic technologies, such as analog circuits, microprocessors, and Programmable Logic Controllers (PLCs), for nuclear instrumentation and control, and safety system applications. However, safety-related issues for FPGA-based systems remain to be verified. Owing to this, modeling FPGA-based systems for safety assessment has now become an important point of research. One potential methodology is the dynamic flowgraph methodology (DFM). It has been used for modeling software/hardware interactions in modern control systems. In this paper, FPGA logic was analyzed using DFM. Four aspects of FPGAs are investigated: the 'IEEE 1164 standard', registers (D flip-flops), configurable logic blocks, and an FPGA-based signal compensator. The ModelSim simulations confirmed that DFM was able to accurately model those four FPGA properties, proving that DFM has the potential to be used in the modeling of FPGA-based systems. Furthermore, advantages of DFM over traditional reliability analysis methods and FPGA simulators are presented, along with a discussion of potential issues with using DFM for FPGA-based system modeling.

  6. A multiscale methodology for CFD simulation of catalytic distillation bale packings

    Directory of Open Access Journals (Sweden)

    Ding Huidian

    2016-03-01

    Full Text Available A multiscale model for simulating the hydrodynamic behavior of catalytic bale packings has been proposed. This model combines computational fluid dynamics (CFD and macroscopic calculation. At small scale calculation, the CFD model includes 3-D volume-of-fluid (VOF simulation within representative elementary unit (REU under unsteady-state conditions. The REU constitutes gauze and catalyst domain, and porous media model is applied. At large scale calculation, a new mechanistic model deduced from the unit network model is employed. Based on liquid split proportion from small scale calculation, liquid distribution of the entire bale packing can be predicted. To evaluate different packing design, three common bale arrangements, i.e. one-bale, nine-bales and seven-bales, are compared. The area-weighted Christiansen uniformity coefficient is introduced to assess the distribution performance. A comparison between simulation and experimental results is made to validate the multiscale model. The present methodology is proved to be effective to analysis and design of catalytic distillation columns.

  7. Towards Four-Flavour Dynamical Simulations

    CERN Document Server

    Herdoiza, Gregorio

    2010-01-01

    The inclusion of physical effects from sea quarks has been one of the main advances in lattice QCD simulations over the last few years. We report on recent studies with four flavours of dynamical quarks and address some of the potential issues arising in this new setup. First results for physical observables in the light, strange and charm sectors are presented together with the status of dedicated simulations to perform the non-perturbative renormalisation in mass-independent schemes.

  8. Towards four-flavour dynamical simulations

    Energy Technology Data Exchange (ETDEWEB)

    Herdoiza, Gregorio [DESY, Zeuthen (Germany). John von Neumann-Institut fuer Computing NIC; Univ. Autonoma de Madrid (Spain). Dept. de Fisica Teorica e Inst. de Fiscia Teorica

    2011-03-15

    The inclusion of physical effects from sea quarks has been one of the main advances in lattice QCD simulations over the last few years. We report on recent studies with four flavours of dynamical quarks and address some of the potential issues arising in this new setup. First results for physical observables in the light, strange and charm sectors are presented together with the status of dedicated simulations to perform the non-perturbative renormalisation in mass-independent schemes. (orig.)

  9. Testing dynamic stabilisation in complex Langevin simulations

    CERN Document Server

    Attanasio, Felipe

    2016-01-01

    Complex Langevin methods have been successfully applied in theories that suffer from a sign problem such as QCD with a chemical potential. We present and illustrate a novel method (dynamic stabilisation) that ensures that Complex Langevin simulations stay close to the SU(3) manifold, which lead to correct and improved results in the framework of pure Yang-Mills simulations and QCD in the limit of heavy quarks.

  10. Molecular dynamics simulations through GPU video games technologies

    Science.gov (United States)

    Loukatou, Styliani; Papageorgiou, Louis; Fakourelis, Paraskevas; Filntisi, Arianna; Polychronidou, Eleftheria; Bassis, Ioannis; Megalooikonomou, Vasileios; Makałowski, Wojciech; Vlachakis, Dimitrios; Kossida, Sophia

    2016-01-01

    Bioinformatics is the scientific field that focuses on the application of computer technology to the management of biological information. Over the years, bioinformatics applications have been used to store, process and integrate biological and genetic information, using a wide range of methodologies. One of the most de novo techniques used to understand the physical movements of atoms and molecules is molecular dynamics (MD). MD is an in silico method to simulate the physical motions of atoms and molecules under certain conditions. This has become a state strategic technique and now plays a key role in many areas of exact sciences, such as chemistry, biology, physics and medicine. Due to their complexity, MD calculations could require enormous amounts of computer memory and time and therefore their execution has been a big problem. Despite the huge computational cost, molecular dynamics have been implemented using traditional computers with a central memory unit (CPU). A graphics processing unit (GPU) computing technology was first designed with the goal to improve video games, by rapidly creating and displaying images in a frame buffer such as screens. The hybrid GPU-CPU implementation, combined with parallel computing is a novel technology to perform a wide range of calculations. GPUs have been proposed and used to accelerate many scientific computations including MD simulations. Herein, we describe the new methodologies developed initially as video games and how they are now applied in MD simulations. PMID:27525251

  11. A methodology for simulated experiments in interactive search

    OpenAIRE

    2010-01-01

    Interactive information retrieval has received much attention in recent years, e.g. [7]. Furthermore, increased activity in developing interactive features in search systems used across existing popular Web search engines suggests that interactive systems are being recognised as a promising next step in assisting information search. One of the most challenging problems with interactive systems however remains evaluation.\\ud \\ud We describe the general specifications of a methodology for condu...

  12. Quantum Simulation for Open-System Dynamics

    Science.gov (United States)

    Wang, Dong-Sheng; de Oliveira, Marcos Cesar; Berry, Dominic; Sanders, Barry

    2013-03-01

    Simulations are essential for predicting and explaining properties of physical and mathematical systems yet so far have been restricted to classical and closed quantum systems. Although forays have been made into open-system quantum simulation, the strict algorithmic aspect has not been explored yet is necessary to account fully for resource consumption to deliver bounded-error answers to computational questions. An open-system quantum simulator would encompass classical and closed-system simulation and also solve outstanding problems concerning, e.g. dynamical phase transitions in non-equilibrium systems, establishing long-range order via dissipation, verifying the simulatability of open-system dynamics on a quantum Turing machine. We construct an efficient autonomous algorithm for designing an efficient quantum circuit to simulate many-body open-system dynamics described by a local Hamiltonian plus decoherence due to separate baths for each particle. The execution time and number of gates for the quantum simulator both scale polynomially with the system size. DSW funded by USARO. MCO funded by AITF and Brazilian agencies CNPq and FAPESP through Instituto Nacional de Ciencia e Tecnologia-Informacao Quantica (INCT-IQ). DWB funded by ARC Future Fellowship (FT100100761). BCS funded by AITF, CIFAR, NSERC and USARO.

  13. Molecular dynamic simulations of ocular tablet dissolution.

    Science.gov (United States)

    Ru, Qian; Fadda, Hala M; Li, Chung; Paul, Daniel; Khaw, Peng T; Brocchini, Steve; Zloh, Mire

    2013-11-25

    Small tablets for implantation into the subconjunctival space in the eye are being developed to inhibit scarring after glaucoma filtration surgery (GFS). There is a need to evaluate drug dissolution at the molecular level to determine how the chemical structure of the active may correlate with dissolution in the nonsink conditions of the conjunctival space. We conducted molecular dynamics simulations to study the dissolution process of tablets derived from two drugs that can inhibit fibrosis after GFS, 5-fluorouracil (5-FU) and the matrix metalloprotease inhibitor (MMPi), ilomastat. The dissolution was simulated in the presence of simple point charge (SPC) water molecules, and the liquid turnover of the aqueous humor in the subconjunctival space was simulated by removal of the dissolved drug molecules at regular intervals and replacement by new water molecules. At the end of the simulation, the total molecular solvent accessible surface area of 5-FU tablets increased by 60 times more than that of ilomastat as a result of tablet swelling and release of molecules into solution. The tablet dissolution pattern shown in our molecular dynamic simulations tends to correlate with experimental release profiles. This work indicates that a series of molecular dynamic simulations can be used to predict the influence of the molecular properties of a drug on its dissolution profile and could be useful during preformulation where sufficient amounts of the drug are not always available to perform dissolution studies.

  14. Molecular dynamics simulation of triclinic lysozyme in a crystal lattice.

    Science.gov (United States)

    Janowski, Pawel A; Liu, Chunmei; Deckman, Jason; Case, David A

    2016-01-01

    Molecular dynamics simulations of crystals can enlighten interpretation of experimental X-ray crystallography data and elucidate structural dynamics and heterogeneity in biomolecular crystals. Furthermore, because of the direct comparison against experimental data, they can inform assessment of molecular dynamics methods and force fields. We present microsecond scale results for triclinic hen egg-white lysozyme in a supercell consisting of 12 independent unit cells using four contemporary force fields (Amber ff99SB, ff14ipq, ff14SB, and CHARMM 36) in crystalline and solvated states (for ff14SB only). We find the crystal simulations consistent across multiple runs of the same force field and robust to various solvent equilibration schemes. However, convergence is slow compared with solvent simulations. All the tested force fields reproduce experimental structural and dynamic properties well, but Amber ff14SB maintains structure and reproduces fluctuations closest to the experimental model: its average backbone structure differs from the deposited structure by 0.37Å; by contrast, the average backbone structure in solution differs from the deposited by 0.65Å. All the simulations are affected by a small progressive deterioration of the crystal lattice, presumably due to imperfect modeling of hydrogen bonding and other crystal contact interactions; this artifact is smallest in ff14SB, with average lattice positions deviating by 0.20Å from ideal. Side-chain disorder is surprisingly low with fewer than 30% of the nonglycine or alanine residues exhibiting significantly populated alternate rotamers. Our results provide helpful insight into the methodology of biomolecular crystal simulations and indicate directions for future work to obtain more accurate energy models for molecular dynamics.

  15. 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...

  16. Evolutionary-Simulative Methodology in the Management of Social and Economic Systems

    Directory of Open Access Journals (Sweden)

    Konyavskiy V.A.

    2017-01-01

    Full Text Available The article outlines the main provisions of the evolutionary-simulative methodology (ESM which is a methodology of mathematical modeling of equilibrium random processes (CPR, widely used in the economy. It discusses the basic directions of use of ESM solutions for social problems and economic management systems.

  17. Fluid dynamics theory, computation, and numerical simulation

    CERN Document Server

    Pozrikidis, C

    2001-01-01

    Fluid Dynamics Theory, Computation, and Numerical Simulation is the only available book that extends the classical field of fluid dynamics into the realm of scientific computing in a way that is both comprehensive and accessible to the beginner The theory of fluid dynamics, and the implementation of solution procedures into numerical algorithms, are discussed hand-in-hand and with reference to computer programming This book is an accessible introduction to theoretical and computational fluid dynamics (CFD), written from a modern perspective that unifies theory and numerical practice There are several additions and subject expansions in the Second Edition of Fluid Dynamics, including new Matlab and FORTRAN codes Two distinguishing features of the discourse are solution procedures and algorithms are developed immediately after problem formulations are presented, and numerical methods are introduced on a need-to-know basis and in increasing order of difficulty Matlab codes are presented and discussed for a broad...

  18. Fluid Dynamics Theory, Computation, and Numerical Simulation

    CERN Document Server

    Pozrikidis, Constantine

    2009-01-01

    Fluid Dynamics: Theory, Computation, and Numerical Simulation is the only available book that extends the classical field of fluid dynamics into the realm of scientific computing in a way that is both comprehensive and accessible to the beginner. The theory of fluid dynamics, and the implementation of solution procedures into numerical algorithms, are discussed hand-in-hand and with reference to computer programming. This book is an accessible introduction to theoretical and computational fluid dynamics (CFD), written from a modern perspective that unifies theory and numerical practice. There are several additions and subject expansions in the Second Edition of Fluid Dynamics, including new Matlab and FORTRAN codes. Two distinguishing features of the discourse are: solution procedures and algorithms are developed immediately after problem formulations are presented, and numerical methods are introduced on a need-to-know basis and in increasing order of difficulty. Matlab codes are presented and discussed for ...

  19. Monte carlo simulation for soot dynamics

    KAUST Repository

    Zhou, Kun

    2012-01-01

    A new Monte Carlo method termed Comb-like frame Monte Carlo is developed to simulate the soot dynamics. Detailed stochastic error analysis is provided. Comb-like frame Monte Carlo is coupled with the gas phase solver Chemkin II to simulate soot formation in a 1-D premixed burner stabilized flame. The simulated soot number density, volume fraction, and particle size distribution all agree well with the measurement available in literature. The origin of the bimodal distribution of particle size distribution is revealed with quantitative proof.

  20. The Fermi-Pasta-Ulam problem: Simulation and modern dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Weissert, T.P.

    1992-01-01

    In 1952, Enrico Fermi, John Pasta and Stanislaw Ulam (FPU) simulated the loaded string model, perturbed with small, nonlinear interaction terms. Because Poincare's theorem guarantees the non-existence of a complete set of integrals for three-body problem, they expected to see the diffusion of energy from its single-mode initial condition to all other modes of the string. But for every combination of initial conditions, the energy remained bounded within the lowest few modes. No theoretical explanation existed for this failure of the underlying hypothesis that erogidicity follows from the lack of a complete set of integrals of the motion in a Hamiltonian model. The author traces the history of this problem from the FPU simulation to the point that a consensus was reached concerning its solution twenty years later. During this period, the simulation of nonlinearly-perturbed integral models became the methodology for a new era in dynamics. Through the use of simulation, dynamicists discovered deterministic chaos, in which the exponential separation of pair orbits generate randomness in deterministic macroscopic systems, and a new kind of structure-related to the KAM theorem-that provides limited order in the absence of analytic integrals of the motions. The author maps the set of conceptually-related journal articles into a chronological inference topology that tracks the understanding of this problem of dynamics. Simulating non-integrable models on a digital computer requires the discretization of time and space. These approximations affect what the simulation can reveal about the model, and the model about reality. Simulations play the role of experiments on mathematical models. A discussion is presented of the issues that emerge with the use of simulation as a heuristic device and the groundwork is laid for an epistemology of simulation.

  1. Hybrid molecular-continuum simulations using smoothed dissipative particle dynamics.

    Science.gov (United States)

    Petsev, Nikolai D; Leal, L Gary; Shell, M Scott

    2015-01-28

    We present a new multiscale simulation methodology for coupling a region with atomistic detail simulated via molecular dynamics (MD) to a numerical solution of the fluctuating Navier-Stokes equations obtained from smoothed dissipative particle dynamics (SDPD). In this approach, chemical potential gradients emerge due to differences in resolution within the total system and are reduced by introducing a pairwise thermodynamic force inside the buffer region between the two domains where particles change from MD to SDPD types. When combined with a multi-resolution SDPD approach, such as the one proposed by Kulkarni et al. [J. Chem. Phys. 138, 234105 (2013)], this method makes it possible to systematically couple atomistic models to arbitrarily coarse continuum domains modeled as SDPD fluids with varying resolution. We test this technique by showing that it correctly reproduces thermodynamic properties across the entire simulation domain for a simple Lennard-Jones fluid. Furthermore, we demonstrate that this approach is also suitable for non-equilibrium problems by applying it to simulations of the start up of shear flow. The robustness of the method is illustrated with two different flow scenarios in which shear forces act in directions parallel and perpendicular to the interface separating the continuum and atomistic domains. In both cases, we obtain the correct transient velocity profile. We also perform a triple-scale shear flow simulation where we include two SDPD regions with different resolutions in addition to a MD domain, illustrating the feasibility of a three-scale coupling.

  2. Hybrid molecular-continuum simulations using smoothed dissipative particle dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Petsev, Nikolai D.; Leal, L. Gary; Shell, M. Scott [Department of Chemical Engineering, University of California at Santa Barbara, Santa Barbara, California 93106-5080 (United States)

    2015-01-28

    We present a new multiscale simulation methodology for coupling a region with atomistic detail simulated via molecular dynamics (MD) to a numerical solution of the fluctuating Navier-Stokes equations obtained from smoothed dissipative particle dynamics (SDPD). In this approach, chemical potential gradients emerge due to differences in resolution within the total system and are reduced by introducing a pairwise thermodynamic force inside the buffer region between the two domains where particles change from MD to SDPD types. When combined with a multi-resolution SDPD approach, such as the one proposed by Kulkarni et al. [J. Chem. Phys. 138, 234105 (2013)], this method makes it possible to systematically couple atomistic models to arbitrarily coarse continuum domains modeled as SDPD fluids with varying resolution. We test this technique by showing that it correctly reproduces thermodynamic properties across the entire simulation domain for a simple Lennard-Jones fluid. Furthermore, we demonstrate that this approach is also suitable for non-equilibrium problems by applying it to simulations of the start up of shear flow. The robustness of the method is illustrated with two different flow scenarios in which shear forces act in directions parallel and perpendicular to the interface separating the continuum and atomistic domains. In both cases, we obtain the correct transient velocity profile. We also perform a triple-scale shear flow simulation where we include two SDPD regions with different resolutions in addition to a MD domain, illustrating the feasibility of a three-scale coupling.

  3. Integrating the dynamics of personality and close relationship processes: methodological and data analytic implications.

    Science.gov (United States)

    Graber, Elana C; Laurenceau, Jean-Philippe; Carver, Charles S

    2011-12-01

    A common theme that has emerged from classic and contemporary theoretical work in both the fields of personality and relationship science is a focus on process. Current process-focused theories bearing on personality invoke a view of the individual in ongoing action and interaction with the environment, reflecting a flow of experience rather than a static depiction. To understand the processes by which personality interacts with the social environment (particularly dyads), investigations must capture individuals interacting in multiple interpersonal situations, which likely necessitates complex study designs and corresponding data analytic strategies. Using an illustrative simulated data set, we focus on diary methods and corresponding individual and dyadic multilevel models to capture person-situation interaction within the context of processes in daily close relationship life. Finally, we consider future directions that conceptualize personality and close relationship processes from a dynamical systems theoretical and methodological perspective. © 2011 The Authors. Journal of Personality © 2011, Wiley Periodicals, Inc.

  4. 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...

  5. The Fermi-Pasta Problem: Simulation and Modern Dynamics.

    Science.gov (United States)

    Weissert, Thomas P.

    In 1952, as a first approach to computational nonlinear problems, Enrico Fermi, John Pasta and Stanislaw Ulam (FPU) simulated the loaded string model, perturbed with small, nonlinear interaction terms. Because Poincare's theorem guarantees the non-existence of a complete set of integrals for the three-body problem, they expected to see the diffusion of energy from its single-mode initial condition to all other modes of the string (thermalization). But for every combination of initial conditions, the energy remained bounded within the lowest few modes. No theoretical explanation existed for this failure of the underlying hypothesis that ergodicity follows from the lack of a complete set of integrals of the motion in a Hamiltonian model. I trace the history of this problem from the FPU simulation up to the point that a consensus was reached about its solution twenty years later. During this period, the simulation of nonlinearly-perturbed integrable models became the methodology for a new era in dynamics. Through the use of simulation, dynamicists discovered both deterministic chaos, in which the exponential separation of pair orbits generate randomness in deterministic macroscopic systems, and a new kind of structure--related to the KAM theorem--that provides limited order in the absence of analytic integrals of the motions. Historically, I map the set of conceptually-related journal articles into a chronological inference topology that tracks the emergent understanding of this so-called "fundamental problem of dynamics." Simulating non-integrable models on a digital computer requires the discretization of time and space. In turn, these approximations affect what the simulation can reveal about the model, and the model about reality. As the central feature of this new methodology, simulations play the role of experiments on mathematical models. Although similar in function to physical experiments, simulations differ significantly because they explore a mathematical

  6. Computer simulation of sphenopsid architecture. I. Principles and methodology.

    Science.gov (United States)

    Daviero; Meyer-Berthaud; Lecoustre

    2000-04-01

    The modelling system AMAP 1 provides morphological models that reproduce the series of shapes developed in a plant structure during its growth. It is applicable to plants that have architectural features consistent with the principles introduced by Hallé et al. (Hallé, F., Oldeman, R.A.A., Tomlinson, P.B., 1978. Tropical Trees and Forest. Springer, Berlin, 441 pp.). We present the main principles of the methodology including the use of an architectural template and the statistical processing of the data collected on sample plants and a description of its components and parameters. We use models of Equisetum telmateia aerial shoots as examples of adaptations of this methodology to plants represented by a limited number of specimens. The main features of this approach that make it especially relevant for modelling incomplete and fragmented fossil plants include the use of architectural templates constructed by adding discrete morphological entities limited to a number of axial components as follows: as many branch orders as are identified in the sample plants, a single extension unit per branch order, and its internodes. This approach is viewed as a means to provide visual representations of plants at different ontogenetical stages, expressing our current knowledge of their growth and branching strategies, and of the parameters that control their geometries.

  7. Molecular dynamics simulations of magnetized dusty plasmas

    Science.gov (United States)

    Piel, Alexander; Reichstein, Torben; Wilms, Jochen

    2012-10-01

    The combination of the electric field that confines a dust cloud with a static magnetic field generally leads to a rotation of the dust cloud. In weak magnetic fields, the Hall component of the ion flow exerts a drag force that sets the dust in rotation. We have performed detailed molecular-dynamics simulations of the dynamics of torus-shaped dust clouds in anodic plasmas. The stationary flow [1] is characterized by a shell structure in the laminar dust flow and by the spontaneous formation of a shear-flow around a stationary vortex. Here we present new results on dynamic phenomena, among them fluctuations due to a Kelvin-Helmholtz instability in the shear-flow. The simulations are compared with experimental results. [4pt] [1] T. Reichstein, A. Piel, Phys. Plasmas 18, 083705 (2011)

  8. Molecular Dynamics Simulations of Janus Particle Dynamics in Uniform Flow

    CERN Document Server

    Archereau, Aurelien Y M; Willmott, Geoff R

    2016-01-01

    We use molecular dynamics simulations to study the dynamics of Janus particles, micro- or nanoparticles which are not spherically symmetric, in the uniform flow of a simple liquid. In particular we consider spheres with an asymmetry in the solid-liquid interaction over their surfaces and calculate the forces and torques experienced by the particles as a function of their orientation with respect to the flow. We also examine particles that are deformed slightly from a spherical shape. We compare the simulation results to the predictions of a previously introduced theoretical approach, which computes the forces and torques on particles with variable slip lengths or aspherical deformations that are much smaller than the particle radius. We find that there is good agreement between the forces and torques computed from our simulations and the theoretical predictions, when the slip condition is applied to the first layer of liquid molecules adjacent to the surface.

  9. Electromagnetic Wave Scattering on Nonspherical Particles Basic Methodology and Simulations

    CERN Document Server

    Rother, Tom

    2009-01-01

    This book gives a detailed overview of the theory of electromagnetic wave scattering on single, homogeneous, but nonspherical particles. A related Green’s function formalism is systematically developed which provides a powerful mathematical basis not only for the development of numerical approaches but also to discuss those general aspects like symmetry, unitarity, and the validity of Rayleigh’s hypothesis. Example simulations are performed in order to demonstrate the usefulness of the developed formalism as well as to introduce the simulation software which is provided on a CD-ROM with the book.

  10. 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...

  11. Computer simulation of confined liquid crystal dynamics

    CERN Document Server

    Webster, R E

    2001-01-01

    are performed of the formation of structures in confined smectic systems where layer tilt is induced by an imposed surface pretilt. Results show that bookshelf, chevron and tilled layer structures are observable in a confined Gay-Berne system. The formation and stability of the chevron structure are shown to be influenced by surface slip. Results are presented from a series of simulations undertaken to determine whether dynamic processes observed in device-scale liquid crystal cells confined between aligning substrates can be simulated in a molecular system using parallel molecular dynamics of the Gay-Berne model. In a nematic cell, on removal of an aligning field, initial near-surface director relaxation can induce flow, termed 'backflow' in the liquid. This, in turn, can cause director rotation, termed 'orientational kickback', in the centre of the cell. Simulations are performed of the relaxation in nematic systems confined between substrates with a common alignment on removal of an aligning field. Results...

  12. Lattice Boltzmann simulations of multiple-droplet interaction dynamics

    Science.gov (United States)

    Zhou, Wenchao; Loney, Drew; Fedorov, Andrei G.; Degertekin, F. Levent; Rosen, David W.

    2014-03-01

    A lattice Boltzmann (LB) formulation, which is consistent with the phase-field model for two-phase incompressible fluid, is proposed to model the interface dynamics of droplet impingement. The interparticle force is derived by comparing the macroscopic transport equations recovered from LB equations with the governing equations of the continuous phase-field model. The inconsistency between the existing LB implementations and the phase-field model in calculating the relaxation time at the phase interface is identified and an approximation is proposed to ensure the consistency with the phase-field model. It is also shown that the commonly used equilibrium velocity boundary for the binary fluid LB scheme does not conserve momentum at the wall boundary and a modified scheme is developed to ensure the momentum conservation at the boundary. In addition, a geometric formulation of the wetting boundary condition is proposed to replace the popular surface energy formulation and results show that the geometric approach enforces the prescribed contact angle better than the surface energy formulation in both static and dynamic wetting. The proposed LB formulation is applied to simulating droplet impingement dynamics in three dimensions and results are compared to those obtained with the continuous phase-field model, the LB simulations reported in the literature, and experimental data from the literature. The results show that the proposed LB simulation approach yields not only a significant speed improvement over the phase-field model in simulating droplet impingement dynamics on a submillimeter length scale, but also better accuracy than both the phase-field model and the previously reported LB techniques when compared to experimental data. Upon validation, the proposed LB modeling methodology is applied to the study of multiple-droplet impingement and interactions in three dimensions, which demonstrates its powerful capability of simulating extremely complex interface

  13. Accelerated molecular dynamics simulations of protein folding.

    Science.gov (United States)

    Miao, Yinglong; Feixas, Ferran; Eun, Changsun; McCammon, J Andrew

    2015-07-30

    Folding of four fast-folding proteins, including chignolin, Trp-cage, villin headpiece and WW domain, was simulated via accelerated molecular dynamics (aMD). In comparison with hundred-of-microsecond timescale conventional molecular dynamics (cMD) simulations performed on the Anton supercomputer, aMD captured complete folding of the four proteins in significantly shorter simulation time. The folded protein conformations were found within 0.2-2.1 Å of the native NMR or X-ray crystal structures. Free energy profiles calculated through improved reweighting of the aMD simulations using cumulant expansion to the second-order are in good agreement with those obtained from cMD simulations. This allows us to identify distinct conformational states (e.g., unfolded and intermediate) other than the native structure and the protein folding energy barriers. Detailed analysis of protein secondary structures and local key residue interactions provided important insights into the protein folding pathways. Furthermore, the selections of force fields and aMD simulation parameters are discussed in detail. Our work shows usefulness and accuracy of aMD in studying protein folding, providing basic references in using aMD in future protein-folding studies.

  14. Atomic dynamics of alumina melt: A molecular dynamics simulation study

    Directory of Open Access Journals (Sweden)

    S.Jahn

    2008-03-01

    Full Text Available The atomic dynamics of Al2O3 melt are studied by molecular dynamics simulation. The particle interactions are described by an advanced ionic interaction model that includes polarization effects and ionic shape deformations. The model has been shown to reproduce accurately the static structure factors S(Q from neutron and x-ray diffraction and the dynamic structure factor S(Q,ω from inelastic x-ray scattering. Analysis of the partial dynamic structure factors shows inelastic features in the spectra up to momentum transfers, Q, close to the principal peaks of partial static structure factors. The broadening of the Brillouin line widths is discussed in terms of a frequency dependent viscosity η(ω.

  15. Simulation-Based Methodologies for Global Optimization and Planning

    Science.gov (United States)

    2013-10-11

    denoted as ε j(xi). The uncertainties in M and ε j are referred as extrinsic and intrinsic uncertainties, respectively. Denote the sample mean of...The researchers developed a new method of distributed ordinal comparison of selecting the best option, which maximizes the average of local reward ...option, which maximizes the average of local reward function values among available options in a dynamic network. they discovered a new innovative

  16. Integrated Forming Simulation Using State Of The Art Methodologies

    Science.gov (United States)

    Ling, David; Babeau, Jean-Luc; Skrikerud, Martin; Dammak, Younes; El Khaldi, Fouad

    2007-05-01

    Forming simulation technologies continues to develop at a rapid pace, to address formability, tolerance control, and product performance issues in an increasing range of processes, and in ever more detail. Springback prediction and compensation continue to evolve, with new concepts for improving the accuracy of the springback prediction for example by the incorporation of geometric drawbeads, and further refinement in compensation techniques. The paper highlights how the integration of simulation and geometry plays an ever more important role, in improving accuracy and reducing time. Other techniques which can help speed-up and improve simulation results for hydroforming, and tube bending are `classical' and more recently `in-process' optimization techniques. The paper will show the advantages on an industrial case, and the potential for the future. The paper will discuss how the PAM-STAMP 2G™ and PAM-TUBE 2G™ integrated solutions are successfully implemented to deliver a positive business impact, by providing virtual product quality assessment, tolerance control, and springback compensation. The paper will also discuss how new forming processes such as hot forming, superplastic forming, and tube hydroforming, can be accurately modeled using the new modules.

  17. Dynamic Simulation of the Harvester Boom Cylinder

    Directory of Open Access Journals (Sweden)

    Rongfeng Shen

    2017-04-01

    Full Text Available Based on the complete dynamic calculation method, the layout, force, and strength of harvester boom cylinders were designed and calculated. Closed simulations for the determination of the dynamic responses of the harvester boom during luffing motion considering the cylinder drive system and luffing angle position control have been realized. Using the ADAMS mechanical system dynamics analysis software, six different arm poses were selected and simulated based on the cylinder as the analysis object. A flexible model of the harvester boom luffing motion has been established. The movement of the oil cylinder under different conditions were analyzed, and the main operation dimensions of the harvester boom and the force condition of the oil cylinder were obtained. The calculation results show that the dynamic responses of the boom are more sensitive to the luffing acceleration, in comparison with the luffing velocity. It is seen that this method is very effective and convenient for boom luffing simulation. It is also reasonable to see that the extension of the distance of the bottom of the boom is shortened by adjusting the initial state of the boom in the working process, which can also effectively reduce the workload of the boom—thus improving the mechanical efficiency.

  18. Mesoscopic Simulation Methods for Polymer Dynamics

    Science.gov (United States)

    Larson, Ronald

    2015-03-01

    We assess the accuracy and efficiency of mesoscopic simulation methods, namely Brownian Dynamics (BD), Stochastic Rotation Dynamics (SRD) and Dissipative Particle Dynamics (DPD), for polymers in solution at equilibrium and in flows in microfluidic geometries. Both SRD and DPD use solvent ``particles'' to carry momentum, and so account automatically for hydrodynamic interactions both within isolated polymer coils, and with other polymer molecules and with nearby solid boundaries. We assess quantitatively the effects of artificial particle inertia and fluid compressibility and show that they can be made small with appropriate choice of simulation parameters. We then use these methods to study flow-induced migration of polymer chains produced by: 1) hydrodynamic interactions, 2) streamline curvature or stress-gradients, and 3) convection of wall depletion zones. We show that huge concentration gradients can be produced by these mechanisms in microfluidic geometries that can be exploited for separation of polymers by size in periodic contraction-expansion geometries. We also assess the range of conditions for which BD, SRD or DPD is preferable for mesoscopic simulations. Finally, we show how such methods can be used to simulate quantitatively the swimming of micro-organisms such as E. coli. In collaboration with Lei Jiang and Tongyang Zhao, University of Michigan, Ann Arbor, MI.

  19. Development of Constraint Force Equation Methodology for Application to Multi-Body Dynamics Including Launch Vehicle Stage Seperation

    Science.gov (United States)

    Pamadi, Bandu N.; Toniolo, Matthew D.; Tartabini, Paul V.; Roithmayr, Carlos M.; Albertson, Cindy W.; Karlgaard, Christopher D.

    2016-01-01

    The objective of this report is to develop and implement a physics based method for analysis and simulation of multi-body dynamics including launch vehicle stage separation. The constraint force equation (CFE) methodology discussed in this report provides such a framework for modeling constraint forces and moments acting at joints when the vehicles are still connected. Several stand-alone test cases involving various types of joints were developed to validate the CFE methodology. The results were compared with ADAMS(Registered Trademark) and Autolev, two different industry standard benchmark codes for multi-body dynamic analysis and simulations. However, these two codes are not designed for aerospace flight trajectory simulations. After this validation exercise, the CFE algorithm was implemented in Program to Optimize Simulated Trajectories II (POST2) to provide a capability to simulate end-to-end trajectories of launch vehicles including stage separation. The POST2/CFE methodology was applied to the STS-1 Space Shuttle solid rocket booster (SRB) separation and Hyper-X Research Vehicle (HXRV) separation from the Pegasus booster as a further test and validation for its application to launch vehicle stage separation problems. Finally, to demonstrate end-to-end simulation capability, POST2/CFE was applied to the ascent, orbit insertion, and booster return of a reusable two-stage-to-orbit (TSTO) vehicle concept. With these validation exercises, POST2/CFE software can be used for performing conceptual level end-to-end simulations, including launch vehicle stage separation, for problems similar to those discussed in this report.

  20. Development of methodology for horizontal axis wind turbine dynamic analysis

    Science.gov (United States)

    Dugundji, J.

    1982-01-01

    Horizontal axis wind turbine dynamics were studied. The following findings are summarized: (1) review of the MOSTAS computer programs for dynamic analysis of horizontal axis wind turbines; (2) review of various analysis methods for rotating systems with periodic coefficients; (3) review of structural dynamics analysis tools for large wind turbine; (4) experiments for yaw characteristics of a rotating rotor; (5) development of a finite element model for rotors; (6) development of simple models for aeroelastics; and (7) development of simple models for stability and response of wind turbines on flexible towers.

  1. Black Widow Pulsar radiation hydrodynamics simulation using Castro: Methodology

    Science.gov (United States)

    Barrios Sazo, Maria; Zingale, Michael; Zhang, Weiqun

    2017-01-01

    A black widow pulsar (BWP) is a millisecond pulsar in a tight binary system with a low mass star. The fast rotating pulsar emits intense radiation, which injects energy and ablates the companion star. Observation of the ablation is seen as pulsar eclipses caused by a larger object than the companion star Roche lobe. This phenomenon is attributed to a cloud surrounding the evaporating star. We will present the methodology for modeling the interaction between the radiation coming from the pulsar and the companion star using the radiation hydrodynamics code Castro. Castro is an adaptive mesh refinement (AMR) code that solves the compressible hydrodynamic equations for astrophysical flows with simultaneous refinement in space and time. The code also includes self-gravity, nuclear reactions and radiation. We are employing the gray-radiation solver, which uses a mixed-frame formulation of radiation hydrodynamics under the flux-limited diffusion approximation. In our setup, we are modeling the companion star with the radiation field as a boundary condition, coming from one side of the domain. In addition to a model setup in 2-d axisymmetry, we also have a 3-d setup, which is more physical given the nature of the system considering the companion is facing the pulsar on one side. We discuss the progress of our calculations, first results, and future work.The work at Stony Brook was supported by DOE/Office of Nuclear Physics grant DE-FG02-87ER40317

  2. Novel Methodology for Functional Modeling and Simulation of Wireless Embedded Systems

    Directory of Open Access Journals (Sweden)

    Sosa Morales Emma

    2008-01-01

    Full Text Available Abstract A novel methodology is presented for the modeling and the simulation of wireless embedded systems. Tight interaction between the analog and the digital functionality makes the design and verification of such systems a real challenge. The applied methodology brings together the functional models of the baseband algorithms written in C language with the circuit descriptions at behavioral level in Verilog or Verilog-AMS for the system simulations in a single kernel environment. The physical layer of an ultrawideband system has been successfully modeled and simulated. The results confirm that this methodology provides a standardized framework in order to efficiently and accurately simulate complex mixed signal applications for embedded systems.

  3. Using soft systems methodology to develop a simulation of out-patient services.

    Science.gov (United States)

    Lehaney, B; Paul, R J

    1994-10-01

    Discrete event simulation is an approach to modelling a system in the form of a set of mathematical equations and logical relationships, usually used for complex problems, which are difficult to address by using analytical or numerical methods. Managing out-patient services is such a problem. However, simulation is not in itself a systemic approach, in that it provides no methodology by which system boundaries and system activities may be identified. The investigation considers the use of soft systems methodology as an aid to drawing system boundaries and identifying system activities, for the purpose of simulating the outpatients' department at a local hospital. The long term aims are to examine the effects that the participative nature of soft systems methodology has on the acceptability of the simulation model, and to provide analysts and managers with a process that may assist in planning strategies for health care.

  4. Simulation of Gas-Surface Dynamical Interactions

    Science.gov (United States)

    2007-07-01

    Brenig, Z. Phys. B 36, 81 (1979). [39] J. Böheim and W. Brenig, Z. Phys. B 41, 243 (1981). [40] G. B. Arfken and H. J. Weber, Mathematical Methods for...excitation of the substrate have to be taken into account. In this lecture, the quantum and classical methods required for the simulation of gas-surface...well-defined conditions [2]. In this chapter, I will briefly review the theoretical methods necessary to determine the dynamics of processes at surfaces

  5. Study of Nanowires Using Molecular Dynamics Simulations

    OpenAIRE

    Monk, Joshua D

    2007-01-01

    In this dissertation I present computational studies that focus on the unique characteristics of metallic nanowires. We generated virtual nanowires of nanocrystalline nickel (nc-Ni) and single crystalline silver (Ag) in order to investigate particular nanoscale effects. Three-dimensional atomistic molecular dynamics studies were performed for each sample using the super computer System X located at Virginia Tech. Thermal grain growth simulations were performed on 4 nm grain size nc-Ni by o...

  6. Dynamic simulation of flywheel-type fuses

    OpenAIRE

    Editorial Office

    1996-01-01

    Rounds of ammunition are normally armed with a fuse. In this study, a fuse is developed which uses a flywheel-type mechanism controlled by time or distance. Due to its simplicity of operation and construction, the concept is expected to have high reliabil­ity. The dynamic response of all the components of this flywheel-type fuse is mathematically modelled. Simulation software was developed which connects the mathematical models of the various components. With the definition of boundary value...

  7. IGCC Dynamic Simulator and Training Center

    Energy Technology Data Exchange (ETDEWEB)

    Zitney, S.E.; Erbes, M.R. (Enginomix, LLC)

    2006-10-01

    Integrated Gasification Combined Cycle (IGCC) is emerging as the technology of choice for providing clean, low-cost electricity for the next generation of coal-fired power plants and will play a central role in the development of high-efficiency, zero-emissions power plants such as FutureGen. Several major utilities and developers recently announced plans to build IGCC plants and other major utilities are evaluating IGCC’s suitability for base-load capacity additions. This recent surge of attention to IGCC power generation is creating a growing demand for experience with the analysis, operation, and control of commercial-scale IGCC plants. To meet this need, the National Energy Technology Laboratory (NETL) has launched a project to develop a generic, full-scope, IGCC dynamic plant simulator for use in establishing a state-of-the-art simulator training center at West Virginia University’s (WVU) National Research Center for Coal and Energy (NRCCE). The IGCC Dynamic Simulator & Training (DS&T) Center will be established under the auspices of the Collaboratory for Process & Dynamic Systems Modeling (“Collaboratory”) organized between NETL, WVU, the University of Pittsburgh, and Carnegie Mellon University.

  8. Dynamic Organization and Methodology for Agile Virtual Enterprises

    Institute of Scientific and Technical Information of China (English)

    徐晓飞; 叶丹; 李全龙; 战德臣

    2000-01-01

    With the trend of the worldwide market competition, the global agile manufacturing will become an advanced manufacturing technology in 21st cen-tury, and the Agile Virtual Enterprise (AVE) will also become a new organization form of manufacturing enterprises. As AVE is a complicated enterprise, how to build an optimal AVE organization is a difficult problem. In this paper, based on the analysis of the AVE organization, the methodology for AVE including enterprise architecture, reference model, enterprise modeling methods and toolkit, guideline for system implementation is proposed. This paper also presents a Virtual Organization Integrated Support Environment (VOISE), which provides the computer-aided support for rapidly building an optimal AVE.

  9. A Dynamic Methodology for Improving the Search Experience

    OpenAIRE

    2006-01-01

    In the early years of modern information retrieval, the fundamental way in which we understood and evaluated search performance was by measuring precision and recall. In recent decades, however, models of evaluation have expanded to incorporate the information-seeking task and the quality of its outcome, as well as the value of the information to the user. We have developed a systems engineering-based methodology for improving the whole search experience. The approach focuses on understanding...

  10. SIMULATION OF INTERLINE DYNAMIC VOLTAGE RESTORER

    Directory of Open Access Journals (Sweden)

    J.Singaravelan

    2011-08-01

    Full Text Available This paper presents a new approach for the dynamic control of a current source inverter (CSI using Super Conductive Magnetic energy storage (SMES based Interline DVR. The dynamic voltage restorer (DVR provides a technically advanced and economical solution to voltage-sag problem. As the voltage-restoration process involves the real-power injection into the distribution system, the capability ofa DVR, especially for compensating long-duration voltage sags, it depends on the energy storage capacity of the DVR. The interline DVR proposed in this paper provides a way to replenish Dc-link energy storage dynamically. The IDVR consists of several DVRs connected to different distribution feeders in the power system. The DVRs in the IDVR system shares the common energy storage. When one of the DVRcompensates for voltage sag appearing in that feeder, the other DVRs replenish the energy in the common dc-link dynamically. Thus, one DVR in the IDVR system works in voltage-sag compensation mode whilethe other DVRs in the IDVR system operate in power-flow control mode. The proposed topology is simulated using Matlab/Simulink and total IDVR system is simulated using Matlab/Simulink.

  11. Molecular Dynamics Simulations of Network Glasses

    Science.gov (United States)

    Drabold, David A.

    The following sections are included: * Introduction and Background * History and use of MD * The role of the potential * Scope of the method * Use of a priori information * Appraising a model * MD Method * Equations of motion * Energy minimization and equilibration * Deeper or global minima * Simulated annealing * Genetic algorithms * Activation-relaxation technique * Alternate dynamics * Modeling infinite systems: Periodic boundary conditions * The Interatomic Interactions * Overview * Empirical classical potentials * Potentials from electronic structure * The tight-binding method * Approximate methods based on tight-binding * First principles * Local basis: "ab initio tight binding" * Plane-waves: Car-Parrinello methods * Efficient ab initio methods for large systems * The need for locality of electron states in real space * Avoiding explicit orthogonalization * Connecting Simulation to Experiment * Structure * Network dynamics * Computing the harmonic modes * Dynamical autocorrelation functions * Dynamical structure factor * Electronic structure * Density of states * Thermal modulation of the electron states * Transport * Applications * g-GeSe2 * g-GexSe1-x glasses * Amorphous carbon surface * Where to Get Codes to Get Started * Acknowledgments * References

  12. Methodological aspects of journaling a dynamic adjusting entry model

    Directory of Open Access Journals (Sweden)

    Vlasta Kašparovská

    2011-01-01

    Full Text Available This paper expands the discussion of the importance and function of adjusting entries for loan receivables. Discussion of the cyclical development of adjusting entries, their negative impact on the business cycle and potential solutions has intensified during the financial crisis. These discussions are still ongoing and continue to be relevant to members of the professional public, banking regulators and representatives of international accounting institutions. The objective of this paper is to evaluate a method of journaling dynamic adjusting entries under current accounting law. It also expresses the authors’ opinions on the potential for consistently implementing basic accounting principles in journaling adjusting entries for loan receivables under a dynamic model.

  13. Dynamic simulator for PEFC propulsion plant

    Energy Technology Data Exchange (ETDEWEB)

    Hiraide, Masataka; Kaneda, Eiichi; Sato, Takao [Mitsui Engineering & Shipbuilding Co., Ltd., Tokyo (Japan)] [and others

    1996-12-31

    This report covers part of a joint study on a PEFC propulsion system for surface ships, summarized in a presentation to this Seminar, entitled {open_quote}Study on a Polymer Electrolyte Fuel Cell (PEFC) Propulsion System for Surface Ships{close_quotes}, and which envisages application to a 1,500 DWT cargo vessel. The work presented here focuses on a simulation study on PEFC propulsion plant performance, and particularly on the system response to changes in load. Using a dynamic simulator composed of system components including fuel cell, various simulations were executed, to examine the performance of the system as a whole and of the individual system components under quick and large load changes such as occasioned by maneuvering operations and by racing when the propeller emerges above water in heavy sea.

  14. Methodological advances: using greenhouses to simulate climate change scenarios.

    Science.gov (United States)

    Morales, F; Pascual, I; Sánchez-Díaz, M; Aguirreolea, J; Irigoyen, J J; Goicoechea, N; Antolín, M C; Oyarzun, M; Urdiain, A

    2014-09-01

    Human activities are increasing atmospheric CO2 concentration and temperature. Related to this global warming, periods of low water availability are also expected to increase. Thus, CO2 concentration, temperature and water availability are three of the main factors related to climate change that potentially may influence crops and ecosystems. In this report, we describe the use of growth chamber - greenhouses (GCG) and temperature gradient greenhouses (TGG) to simulate climate change scenarios and to investigate possible plant responses. In the GCG, CO2 concentration, temperature and water availability are set to act simultaneously, enabling comparison of a current situation with a future one. Other characteristics of the GCG are a relative large space of work, fine control of the relative humidity, plant fertirrigation and the possibility of light supplementation, within the photosynthetic active radiation (PAR) region and/or with ultraviolet-B (UV-B) light. In the TGG, the three above-mentioned factors can act independently or in interaction, enabling more mechanistic studies aimed to elucidate the limiting factor(s) responsible for a given plant response. Examples of experiments, including some aimed to study photosynthetic acclimation, a phenomenon that leads to decreased photosynthetic capacity under long-term exposures to elevated CO2, using GCG and TGG are reported.

  15. A New Concurrent Multiscale Methodology for Coupling Molecular Dynamics and Finite Element Analyses

    Science.gov (United States)

    Yamakov, Vesselin; Saether, Erik; Glaessgen, Edward H/.

    2008-01-01

    The coupling of molecular dynamics (MD) simulations with finite element methods (FEM) yields computationally efficient models that link fundamental material processes at the atomistic level with continuum field responses at higher length scales. The theoretical challenge involves developing a seamless connection along an interface between two inherently different simulation frameworks. Various specialized methods have been developed to solve particular classes of problems. Many of these methods link the kinematics of individual MD atoms with FEM nodes at their common interface, necessarily requiring that the finite element mesh be refined to atomic resolution. Some of these coupling approaches also require simulations to be carried out at 0 K and restrict modeling to two-dimensional material domains due to difficulties in simulating full three-dimensional material processes. In the present work, a new approach to MD-FEM coupling is developed based on a restatement of the standard boundary value problem used to define a coupled domain. The method replaces a direct linkage of individual MD atoms and finite element (FE) nodes with a statistical averaging of atomistic displacements in local atomic volumes associated with each FE node in an interface region. The FEM and MD computational systems are effectively independent and communicate only through an iterative update of their boundary conditions. With the use of statistical averages of the atomistic quantities to couple the two computational schemes, the developed approach is referred to as an embedded statistical coupling method (ESCM). ESCM provides an enhanced coupling methodology that is inherently applicable to three-dimensional domains, avoids discretization of the continuum model to atomic scale resolution, and permits finite temperature states to be applied.

  16. INCORPORATING DYNAMIC 3D SIMULATION INTO PRA

    Energy Technology Data Exchange (ETDEWEB)

    Steven R Prescott; Curtis Smith

    2011-07-01

    provide superior results and insights. We also couple the state model with the dynamic 3D simulation analysis representing events (such as flooding) to determine which (if any) components fail. Not only does the simulation take into account any failed items from the state model, but any failures caused by the simulation are incorporated back into the state model and factored into the overall results. Using this method we incorporate accurate 3D simulation results, eliminate static-based PRA issues, and have time ordered failure information.

  17. Discontinuous Galerkin methodology for Large-Eddy Simulations of wind turbine airfoils

    DEFF Research Database (Denmark)

    Frére, A.; Sørensen, Niels N.; Hillewaert, K.

    2016-01-01

    sector yet. The present study aims at evaluating this methodology on an application which is relevant for that sector and focuses on blade section aerodynamics characterization. To be pertinent for large wind turbines, the simulations would need to be at low Mach numbers (M ≤ 0.3) where compressible......This paper aims at evaluating the potential of the Discontinuous Galerkin (DG) methodology for Large-Eddy Simulation (LES) of wind turbine airfoils. The DG method has shown high accuracy, excellent scalability and capacity to handle unstructured meshes. It is however not used in the wind energy...... approaches are often limited and at large Reynolds numbers (Re ≥ 106) where wall-resolved LES is still unaffordable. At these high Re, a wall-modeled LES (WMLES) approach is thus required. In order to first validate the LES methodology, before the WMLES approach, this study presents airfoil flow simulations...

  18. A Dynamic Methodology for Improving the Search Experience

    Directory of Open Access Journals (Sweden)

    Marcia D. Kerchner

    2006-06-01

    Full Text Available In the early years of modern information retrieval, the fundamental way in which we understood and evaluated search performance was by measuring precision and recall. In recent decades, however, models of evaluation have expanded to incorporate the information-seeking task and the quality of its outcome, as well as the value of the information to the user. We have developed a systems engineering-based methodology for improving the whole search experience. The approach focuses on understanding users’ information-seeking problems, understanding who has the problems, and applying solutions that address these problems. This information is gathered through ongoing analysis of site-usage reports, satisfaction surveys, Help Desk reports, and a working relationship with the business owners.

  19. Surface hopping methodology in laser-driven molecular dynamics

    CERN Document Server

    Fiedlschuster, T; Gross, E K U; Schmidt, R

    2016-01-01

    A theoretical justification of the empirical surface hopping method for the laser-driven molecular dynamics is given utilizing the formalism of the exact factorization of the molecular wavefunction [Abedi et al., PRL $\\textbf{105}$, 123002 (2010)] in its quantum-classical limit. Employing an exactly solvable $\\textrm H_2^{\\;+}$-like model system, it is shown that the deterministic classical nuclear motion on a single time-dependent surface in this approach describes the same physics as stochastic (hopping-induced) motion on several surfaces, provided Floquet surfaces are applied. Both quantum-classical methods do describe reasonably well the exact nuclear wavepacket dynamics for extremely different dissociation scenarios. Hopping schemes using Born-Oppenheimer surfaces or instantaneous Born-Oppenheimer surfaces fail completely.

  20. A Radiative Transfer Modeling Methodology in Gas-Liquid Multiphase Flow Simulations

    Directory of Open Access Journals (Sweden)

    Gautham Krishnamoorthy

    2014-01-01

    Full Text Available A methodology for performing radiative transfer calculations in computational fluid dynamic simulations of gas-liquid multiphase flows is presented. By considering an externally irradiated bubble column photoreactor as our model system, the bubble scattering coefficients were determined through add-on functions by employing as inputs the bubble volume fractions, number densities, and the fractional contribution of each bubble size to the bubble volume from four different multiphase modeling options. The scattering coefficient profiles resulting from the models were significantly different from one another and aligned closely with their predicted gas-phase volume fraction distributions. The impacts of the multiphase modeling option, initial bubble diameter, and gas flow rates on the radiation distribution patterns within the reactor were also examined. An increase in air inlet velocities resulted in an increase in the fraction of larger sized bubbles and their contribution to the scattering coefficient. However, the initial bubble sizes were found to have the strongest impact on the radiation field.

  1. Monoamine transporters: Insights from molecular dynamics simulations

    Directory of Open Access Journals (Sweden)

    Julie eGrouleff

    2015-10-01

    Full Text Available The human monoamine transporters facilitate the reuptake of the neurotransmitters serotonin, dopamine, and norepinephrine from the synaptic cleft. Imbalance in monoaminergic neurotransmission is linked to various diseases including major depression, attention deficit hyperactivity disorder, schizophrenia and Parkinson’s disease. Inhibition of the monoamine transporters is thus an important strategy for treatment of such diseases. The monoamine transporters are sodium-coupled transport proteins belonging to the neurotransmitter/Na+ symporter (NSS family, and the publication of the first high-resolution structure of a NSS family member, the bacterial leucine transporter LeuT, in 2005, proved to be a major stepping stone for understanding this family of transporters. Structural data allows for the use of computational methods to study the monoamine transporters, which in turn has led to a number of important discoveries. The process of substrate translocation across the membrane is an intrinsically dynamic process. Molecular dynamics simulations, which can provide atomistic details of molecular motion on ns to ms timescales, are therefore well-suited for studying transport processes. In this review, we outline how molecular dynamics simulations have provided insight into the large scale motions associated with transport of the neurotransmitters, as well as the presence of external and internal gates, the coupling between ion and substrate transport, and differences in the conformational changes induced by substrates and inhibitors.

  2. Monoamine transporters: insights from molecular dynamics simulations

    Science.gov (United States)

    Grouleff, Julie; Ladefoged, Lucy Kate; Koldsø, Heidi; Schiøtt, Birgit

    2015-01-01

    The human monoamine transporters (MATs) facilitate the reuptake of the neurotransmitters serotonin, dopamine, and norepinephrine from the synaptic cleft. Imbalance in monoaminergic neurotransmission is linked to various diseases including major depression, attention deficit hyperactivity disorder, schizophrenia, and Parkinson’s disease. Inhibition of the MATs is thus an important strategy for treatment of such diseases. The MATs are sodium-coupled transport proteins belonging to the neurotransmitter/Na+ symporter (NSS) family, and the publication of the first high-resolution structure of a NSS family member, the bacterial leucine transporter LeuT, in 2005, proved to be a major stepping stone for understanding this family of transporters. Structural data allows for the use of computational methods to study the MATs, which in turn has led to a number of important discoveries. The process of substrate translocation across the membrane is an intrinsically dynamic process. Molecular dynamics simulations, which can provide atomistic details of molecular motion on ns to ms timescales, are therefore well-suited for studying transport processes. In this review, we outline how molecular dynamics simulations have provided insight into the large scale motions associated with transport of the neurotransmitters, as well as the presence of external and internal gates, the coupling between ion and substrate transport, and differences in the conformational changes induced by substrates and inhibitors. PMID:26528185

  3. Simulant-material experimental investigation of flow dynamics in the CRBR Upper-Core Structure

    Energy Technology Data Exchange (ETDEWEB)

    Wilhelm, D.; Starkovich, V.S.; Chapyak, E.J.

    1982-09-01

    The results of a simulant-material experimental investigation of flow dynamics in the Clinch River Breeder Reactor (CRBR) Upper Core Structure are described. The methodology used to design the experimental apparatus and select test conditions is detailed. Numerous comparisons between experimental data and SIMMER-II Code calculations are presented with both advantages and limitations of the SIMMER modeling features identified.

  4. Deterministic Dynamics and Chaos: Epistemology and Interdisciplinary Methodology

    CERN Document Server

    Catsigeras, Eleonora

    2011-01-01

    We analyze, from a theoretical viewpoint, the bidirectional interdisciplinary relation between mathematics and psychology, focused on the mathematical theory of deterministic dynamical systems, and in particular, on the theory of chaos. On one hand, there is the direct classic relation: the application of mathematics to psychology. On the other hand, we propose the converse relation which consists in the formulation of new abstract mathematical problems appearing from processes and structures under research of psychology. The bidirectional multidisciplinary relation from-to pure mathematics, largely holds with the "hard" sciences, typically physics and astronomy. But it is rather new, from the social and human sciences, towards pure mathematics.

  5. Assessment of RAMONA-3B methodology with FRIGG dynamic tests

    Energy Technology Data Exchange (ETDEWEB)

    Rohatgi, U.S.; Neymotin, L.Y.; Wulff, W.

    1990-12-31

    The computer codes used at Brookhaven National Laboratory to compute BWR safety parameters are the Engineering Plant Analyzer (EPA) and RAMONA-3B/MOD1. Both codes have the same methodology for modeling thermal hydraulic phenomena: drift-flux formulation, two-phase multipliers for the wall friction and form losses calculations, and the momentum integral approach for spatial integration of the loop momentum equations. Both codes use explicit integration methods for solving ordinary differential equations. It is concluded that both the codes are capable of modelling the instability problems for a BWR. The accuracy of thermohydraulics codes predictions was assessed by modelling oscillatory FRIGG tests. Nodalizations studies showed that 24 axial nodes were sufficient for a converged solution, 12 axial nodes produced an error of 4.4% in the gain of the power to flow transfer function. The code predicted consistently the effects of power and inlet subcooling on gain and system resonance frequency. The comparisons showed that the code predicted the peak gains with a mean difference from experiments of 7% {plus_minus} 30% for all the tests modeled. The uncertainty in the experimental data is {minus}11% to +12%. The mean difference in the predicted frequency at the peak gain is {minus}6% {plus_minus} 14%.

  6. Assessment of RAMONA-3B methodology with FRIGG dynamic tests

    Energy Technology Data Exchange (ETDEWEB)

    Rohatgi, U.S.; Neymotin, L.Y.; Wulff, W.

    1990-01-01

    The computer codes used at Brookhaven National Laboratory to compute BWR safety parameters are the Engineering Plant Analyzer (EPA) and RAMONA-3B/MOD1. Both codes have the same methodology for modeling thermal hydraulic phenomena: drift-flux formulation, two-phase multipliers for the wall friction and form losses calculations, and the momentum integral approach for spatial integration of the loop momentum equations. Both codes use explicit integration methods for solving ordinary differential equations. It is concluded that both the codes are capable of modelling the instability problems for a BWR. The accuracy of thermohydraulics codes predictions was assessed by modelling oscillatory FRIGG tests. Nodalizations studies showed that 24 axial nodes were sufficient for a converged solution, 12 axial nodes produced an error of 4.4% in the gain of the power to flow transfer function. The code predicted consistently the effects of power and inlet subcooling on gain and system resonance frequency. The comparisons showed that the code predicted the peak gains with a mean difference from experiments of 7% {plus minus} 30% for all the tests modeled. The uncertainty in the experimental data is {minus}11% to +12%. The mean difference in the predicted frequency at the peak gain is {minus}6% {plus minus} 14%.

  7. Allosteric dynamics of SAMHD1 studied by molecular dynamics simulations

    Science.gov (United States)

    Patra, K. K.; Bhattacharya, A.; Bhattacharya, S.

    2016-10-01

    SAMHD1 is a human cellular enzyme that blocks HIV-1 infection in myeloid cells and non-cycling CD4+T cells. The enzyme is an allosterically regulated triphosphohydrolase that modulates the level of cellular dNTP. The virus restriction is attributed to the lowering of the pool of dNTP in the cell to a point where reverse-transcription is impaired. Mutations in SAMHD1 are also implicated in Aicardi-Goutieres syndrome. A mechanistic understanding of the allosteric activation of the enzyme is still elusive. We have performed molecular dynamics simulations to examine the allosteric site dynamics of the protein and to examine the connection between the stability of the tetrameric complex and the Allosite occupancy.

  8. A new methodology to simulate subglacial deformation of water saturated granular material

    Science.gov (United States)

    Damsgaard, A.; Egholm, D. L.; Piotrowski, J. A.; Tulaczyk, S.; Larsen, N. K.; Brædstrup, C. F.

    2015-07-01

    The dynamics of glaciers are to a large degree governed by processes operating at the ice-bed interface, and one of the primary mechanisms of glacier flow over soft unconsolidated sediments is subglacial deformation. However, it has proven difficult to constrain the mechanical response of subglacial sediment to the shear stress of an overriding glacier. In this study, we present a new methodology designed to simulate subglacial deformation using a coupled numerical model for computational experiments on grain-fluid mixtures. The granular phase is simulated on a per-grain basis by the discrete element method. The pore water is modeled as a compressible Newtonian fluid without inertia. The numerical approach allows close monitoring of the internal behavior under a range of conditions. The rheology of a water-saturated granular bed may include both plastic and rate-dependent dilatant hardening or weakening components, depending on the rate of deformation, the material state, clay mineral content, and the hydrological properties of the material. The influence of the fluid phase is negligible when relatively permeable sediment is deformed. However, by reducing the local permeability, fast deformation can cause variations in the pore-fluid pressure. The pressure variations weaken or strengthen the granular phase, and in turn influence the distribution of shear strain with depth. In permeable sediments the strain distribution is governed by the grain-size distribution and effective normal stress and is typically on the order of tens of centimeters. Significant dilatant strengthening in impermeable sediments causes deformation to focus at the hydrologically more stable ice-bed interface, and results in a very shallow cm-to-mm deformational depth. The amount of strengthening felt by the glacier depends on the hydraulic conductivity at the ice-bed interface. Grain-fluid feedbacks can cause complex material properties that vary over time, and which may be of importance for

  9. Molecular Dynamics Simulations of Polyelectrolyte Solutions

    Science.gov (United States)

    Dobrynin, Andrey

    2014-03-01

    Polyelectrolytes are polymers with ionizable groups. In polar solvents, these groups dissociate releasing counterions into solution and leaving uncompensated charges on the polymer backbone. Examples of polyelectrolytes include biopolymers such as DNA and RNA, and synthetic polymers such as poly(styrene sulfonate) and poly(acrylic acids). In this talk I will discuss recent molecular dynamics simulations of static and dynamic properties of polyelectrolyte solutions. These simulations show that in dilute and semidilute polyelectrolyte solutions the electrostatic induced chain persistence length scales with the solution ionic strength as I - 1 / 2. This dependence of the chain persistence length is due to counterion condensation on the polymer backbone. In dilute polyelectrolyte solutions the chain size decreases with increasing the salt concentration as R ~ I- 1 / 5. This is in agreement with the scaling of the chain persistence length on the solution ionic strength, lp ~ I- 1 / 2. In semidilute solution regime at low salt concentrations the chain size decreases with increasing polymer concentration, R ~ cp-1 / 4 . While at high salt concentrations one observes a weaker dependence of the chain size on the solution ionic strength, R ~ I- 1 / 8. Analysis of the simulation data throughout the studied salt and polymer concentration ranges shows that there exist general scaling relations between multiple quantities X (I) in salt solutions and corresponding quantities X (I0) in salt-free solutions, X (I) = X (I0) (I /I0) β . The exponent β = -1/2 for chain persistence length lp , β = 1/4 for solution correlation length, β = -1/5 and β = -1/8 for chain size R in dilute and semidilute solution regimes respectively. Furthermore, the analysis of the spectrum and of the relaxation times of Rouse modes confirms existence of the single length scale (correlation length) that controls both static and dynamic properties of semidilute polyelectrolyte solutions. These findings

  10. Geared rotor dynamic methodologies for advancing prognostic modeling capabilities in rotary-wing transmission systems

    Science.gov (United States)

    Stringer, David Blake

    The overarching objective in this research is the development of a robust, rotor dynamic, physics based model of a helicopter drive train as a foundation for the prognostic modeling for rotary-wing transmissions. Rotorcrafts rely on the integrity of their drive trains for their airworthiness. Drive trains rely on gear technology for their integrity and function. Gears alter the vibration characteristics of a mechanical system and significantly contribute to noise, component fatigue, and personal discomfort prevalent in rotorcraft. This research effort develops methodologies for generating a rotor dynamic model of a rotary-wing transmission based on first principles, through (i) development of a three-dimensional gear-mesh stiffness model for helical and spur gears and integration of this model in a finite element rotor dynamic model, (ii) linear and nonlinear analyses of a geared system for comparison and validation of the gear-mesh model, (iii) development of a modal synthesis technique for potentially providing model reduction and faster analysis capabilities for geared systems, and (iv) extension of the gear-mesh model to bevel and epicyclic configurations. In addition to model construction and validation, faults indigenous to geared systems are presented and discussed. Two faults are selected for analysis and seeded into the transmission model. Diagnostic vibration parameters are presented and used as damage indicators in the analysis. The fault models produce results consistent with damage experienced during experimental testing. The results of this research demonstrate the robustness of the physics-based approach in simulating multiple normal and abnormal conditions. The advantages of this physics-based approach, when combined with contemporary probabilistic and time-series techniques, provide a useful method for improving health monitoring technologies in mechanical systems.

  11. 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 ...

  12. Molecular dynamics simulations of classical stopping power.

    Science.gov (United States)

    Grabowski, Paul E; Surh, Michael P; Richards, David F; Graziani, Frank R; Murillo, Michael S

    2013-11-22

    Molecular dynamics can provide very accurate tests of classical kinetic theory; for example, unambiguous comparisons can be made for classical particles interacting via a repulsive 1/r potential. The plasma stopping power problem, of great interest in its own right, provides an especially stringent test of a velocity-dependent transport property. We have performed large-scale (~10(4)-10(6) particles) molecular dynamics simulations of charged-particle stopping in a classical electron gas that span the weak to moderately strong intratarget coupling regimes. Projectile-target coupling is varied with projectile charge and velocity. Comparisons are made with disparate kinetic theories (both Boltzmann and Lenard-Balescu classes) and fully convergent theories to establish regimes of validity. We extend these various stopping models to improve agreement with the MD data and provide a useful fit to our results.

  13. 3rd International Conference on Simulation and Modeling Methodologies, Technologies and Applications

    CERN Document Server

    Koziel, Slawomir; Kacprzyk, Janusz; Leifsson, Leifur; Ören, Tuncer

    2015-01-01

    This book includes extended and revised versions of a set of selected papers from the 3rd International Conference on Simulation and Modeling Methodologies, Technologies and Applications (SIMULTECH 2013) which was co-organized by the Reykjavik University (RU) and sponsored by the Institute for Systems and Technologies of Information, Control and Communication (INSTICC). SIMULTECH 2013 was held in cooperation with the ACM SIGSIM - Special Interest Group (SIG) on SImulation and Modeling (SIM), Movimento Italiano Modellazione e Simulazione (MIMOS) and AIS Special Interest Group on Modeling and Simulation (AIS SIGMAS) and technically co-sponsored by the Society for Modeling & Simulation International (SCS), Liophant Simulation, Simulation Team and International Federation for Information Processing (IFIP). This proceedings brings together researchers, engineers, applied mathematicians and practitioners working in the advances and applications in the field of system simulation.

  14. Molecular Dynamics Simulations of Hypervelocity Impacts

    Science.gov (United States)

    Owens, Eli T.; Bachlechner, Martina E.

    2007-03-01

    Outer space silicon solar cells are exposed to impacts with micro meteors that can destroy the surface leading to device failure. A protective coating of silicon nitride will protect against such failure. Large-scale molecular dynamics simulations are used to study how silicon/silicon nitride fails due to hypervelocity impacts. Three impactors made of silicon nitride are studied. Their cross-sectional areas, relative to the target, are as follows: the same as the target, half of the target, and a quarter of the target. Impactor speeds from 5 to 11 km/second yield several modes of failure, such as deformation of the target by the impactor and delimitation of the silicon nitride from the silicon at the interface. These simulations will give a much clearer picture of how solar cells composed of a silicon/silicon nitride interface will respond to impacts in outer space. This will ultimately lead to improved devices with longer life spans.

  15. Nano-tribology through molecular dynamics simulations

    Institute of Scientific and Technical Information of China (English)

    王慧; 胡元中; 邹鲲; 冷永胜

    2001-01-01

    The solidification and interfacial slip in nanometer-scale lubricating films as well as the contact and adhesion of metal crystals have been studied via molecular dynamics simulations. Results show that the critical pressure for the solid-liquid transition declines as the film thickness decreases, in-dicating that the lubricant in the thin films may exist in a solid-like state. It is also found that the interfa-cial slip may occur in thin films at relatively low shear rate, and there is a good correlation between the slip phenomenon and the lubricant solidification. The simulations reveal that a micro-scale adhesion may take place due to the atomic jump during the process of approaching or separating of two smooth crystal surfaces, which provides important information for understanding the origin of interfacial friction.

  16. Dynamic simulation of flywheel-type fuses

    Directory of Open Access Journals (Sweden)

    Editorial Office

    1996-07-01

    Full Text Available Rounds of ammunition are normally armed with a fuse. In this study, a fuse is developed which uses a flywheel-type mechanism controlled by time or distance. Due to its simplicity of operation and construction, the concept is expected to have high reliabil­ity. The dynamic response of all the components of this flywheel-type fuse is mathematically modelled. Simulation software was developed which connects the mathematical models of the various components. With the definition of boundary values, the response of the projectile, flywheel and other components can be determined continuously for firing and in-flight conditions.

  17. [Oligoglycine surface structures: molecular dynamics simulation].

    Science.gov (United States)

    Gus'kova, O A; Khalatur, P G; Khokhlov, A R; Chinarev, A A; Tsygankova, S V; Bovin, N V

    2010-01-01

    The full-atomic molecular dynamics (MD) simulation of adsorption mode for diantennary oligoglycines [H-Gly4-NH(CH2)5]2 onto graphite and mica surface is described. The resulting structure of adsorption layers is analyzed. The peptide second structure motives have been studied by both STRIDE (structural identification) and DSSP (dictionary of secondary structure of proteins) methods. The obtained results confirm the possibility of polyglycine II (PGII) structure formation in diantennary oligoglycine (DAOG) monolayers deposited onto graphite surface, which was earlier estimated based on atomic-force microscopy measurements.

  18. Molecular Dynamics Simulations of Interface Failure

    Science.gov (United States)

    Bachlechner, Martina E.; Cao, Deng; Leonard, Robert H.; Owens, Eli T.; Swan, Wm. Trevor, III; Ducatman, Samuel C.

    2007-03-01

    The mechanical integrity of silicon/silicon nitride interfaces is of great importance in their applications in micro electronics and solar cells. Large-scale molecular dynamics simulations are an excellent tool to study mechanical and structural failure of interfaces subjected to externally applied stresses and strains. When pulling the system parallel to the interface, cracks in silicon nitride and slip and pit formation in silicon are typical failure mechanisms. Hypervelocity impact perpendicular to the interface plane leads to structural transformation and delamination at the interface. Influence of system temperature, strain rate, impact velocity, and system size on type and characteristics of failure will be discussed.

  19. 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.

  20. 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.)

  1. Osmosis : a molecular dynamics computer simulation study

    Science.gov (United States)

    Lion, Thomas

    Osmosis is a phenomenon of critical importance in a variety of processes ranging from the transport of ions across cell membranes and the regulation of blood salt levels by the kidneys to the desalination of water and the production of clean energy using potential osmotic power plants. However, despite its importance and over one hundred years of study, there is an ongoing confusion concerning the nature of the microscopic dynamics of the solvent particles in their transfer across the membrane. In this thesis the microscopic dynamical processes underlying osmotic pressure and concentration gradients are investigated using molecular dynamics (MD) simulations. I first present a new derivation for the local pressure that can be used for determining osmotic pressure gradients. Using this result, the steady-state osmotic pressure is studied in a minimal model for an osmotic system and the steady-state density gradients are explained using a simple mechanistic hopping model for the solvent particles. The simulation setup is then modified, allowing us to explore the timescales involved in the relaxation dynamics of the system in the period preceding the steady state. Further consideration is also given to the relative roles of diffusive and non-diffusive solvent transport in this period. Finally, in a novel modification to the classic osmosis experiment, the solute particles are driven out-of-equilibrium by the input of energy. The effect of this modification on the osmotic pressure and the osmotic ow is studied and we find that active solute particles can cause reverse osmosis to occur. The possibility of defining a new "osmotic effective temperature" is also considered and compared to the results of diffusive and kinetic temperatures..

  2. Collecting real-time data with a behavioral simulation: A new methodological trait

    DEFF Research Database (Denmark)

    Jespersen, Kristina Risom

    interactive methods of collecting data [1, 2]. To collect real-time data as opposed to retrospective data, new methodological traits are needed. The paper proposes that a behavioral simulation supported by Web technology is a valid new research strategy to handle the collection of real-time data. Adapting....... The Web technology is the key to make a simulation for data collection objectives 'light'. Additionally, Web technology can be a solution to some of the challenges facing the traditional research methodologies such as time, ease, flexibility and cost, but perhaps more interesting, a possible solution...... to 'survey fatigues' and the lack of interaction [1, 12-16]. The concerns of the paper are the contributions of a simulation, the opportunities and challenges with Web technology, ensuring the validity and reliability of the data collected, and finally, a designed behavioral simulation is presented...

  3. Parallel Monte Carlo Simulation of Aerosol Dynamics

    Directory of Open Access Journals (Sweden)

    Kun Zhou

    2014-02-01

    Full Text Available A highly efficient Monte Carlo (MC algorithm is developed for the numerical simulation of aerosol dynamics, that is, nucleation, surface growth, and coagulation. Nucleation and surface growth are handled with deterministic means, while coagulation is simulated with a stochastic method (Marcus-Lushnikov stochastic process. Operator splitting techniques are used to synthesize the deterministic and stochastic parts in the algorithm. The algorithm is parallelized using the Message Passing Interface (MPI. The parallel computing efficiency is investigated through numerical examples. Near 60% parallel efficiency is achieved for the maximum testing case with 3.7 million MC particles running on 93 parallel computing nodes. The algorithm is verified through simulating various testing cases and comparing the simulation results with available analytical and/or other numerical solutions. Generally, it is found that only small number (hundreds or thousands of MC particles is necessary to accurately predict the aerosol particle number density, volume fraction, and so forth, that is, low order moments of the Particle Size Distribution (PSD function. Accurately predicting the high order moments of the PSD needs to dramatically increase the number of MC particles.

  4. Parallel Monte Carlo simulation of aerosol dynamics

    KAUST Repository

    Zhou, K.

    2014-01-01

    A highly efficient Monte Carlo (MC) algorithm is developed for the numerical simulation of aerosol dynamics, that is, nucleation, surface growth, and coagulation. Nucleation and surface growth are handled with deterministic means, while coagulation is simulated with a stochastic method (Marcus-Lushnikov stochastic process). Operator splitting techniques are used to synthesize the deterministic and stochastic parts in the algorithm. The algorithm is parallelized using the Message Passing Interface (MPI). The parallel computing efficiency is investigated through numerical examples. Near 60% parallel efficiency is achieved for the maximum testing case with 3.7 million MC particles running on 93 parallel computing nodes. The algorithm is verified through simulating various testing cases and comparing the simulation results with available analytical and/or other numerical solutions. Generally, it is found that only small number (hundreds or thousands) of MC particles is necessary to accurately predict the aerosol particle number density, volume fraction, and so forth, that is, low order moments of the Particle Size Distribution (PSD) function. Accurately predicting the high order moments of the PSD needs to dramatically increase the number of MC particles. 2014 Kun Zhou et al.

  5. A methodology to urban air quality assessment during large time periods of winter using computational fluid dynamic models

    Science.gov (United States)

    Parra, M. A.; Santiago, J. L.; Martín, F.; Martilli, A.; Santamaría, J. M.

    2010-06-01

    The representativeness of point measurements in urban areas is limited due to the strong heterogeneity of the atmospheric flows in cities. To get information on air quality in the gaps between measurement points, and have a 3D field of pollutant concentration, Computational Fluid Dynamic (CFD) models can be used. However, unsteady simulations during time periods of the order of months, often required for regulatory purposes, are not possible for computational reasons. The main objective of this study is to develop a methodology to evaluate the air quality in a real urban area during large time periods by means of steady CFD simulations. One steady simulation for each inlet wind direction was performed and factors like the number of cars inside each street, the length of streets and the wind speed and direction were taken into account to compute the pollutant concentration. This approach is only valid in winter time when the pollutant concentrations are less affected by atmospheric chemistry. A model based on the steady-state Reynolds-Averaged Navier-Stokes equations (RANS) and standard k-ɛ turbulence model was used to simulate a set of 16 different inlet wind directions over a real urban area (downtown Pamplona, Spain). The temporal series of NO x and PM 10 and the spatial differences in pollutant concentration of NO 2 and BTEX obtained were in agreement with experimental data. Inside urban canopy, an important influence of urban boundary layer dynamics on the pollutant concentration patterns was observed. Large concentration differences between different zones of the same square were found. This showed that concentration levels measured by an automatic monitoring station depend on its location in the street or square, and a modelling methodology like this is useful to complement the experimental information. On the other hand, this methodology can also be applied to evaluate abatement strategies by redistributing traffic emissions.

  6. Nano-tribology through molecular dynamics simulations

    Institute of Scientific and Technical Information of China (English)

    WANG; Hui(

    2001-01-01

    [1]Burkert, U., Allinger, N. L., Molecular Mechanics, York: Maple Press Company, 1982.[2]Daw, M. S. , Baskes, M. I., Embedded-atom method: derivation and application to impurities, surface and other defects in metals, Phys. Rev. B, 1984, 29: 6443-6453.[3]Frenke, D., Smit, B., Understanding Molecular Simulation, San Diego: Academic Press, 1996, 60-67, 125-140.[4]Granick, S., Motions and relaxation of confined liquids, Science, 1991, 253: 1374-1379.[5]Koplik, J., Banavar, J., Willemsen, J., Molecular dynamics of Poisewulle flow and moving contact line, Phys. Rev.Lett., 1988, 60: 1282-1285.[6]Hu, Y. Z., Wang, H., Guo, Y. et al., Simulation of lubricant rheology in thin film lubrication, Part I: simulation of Poiseuille flow, Wear, 1996, 196: 243-259.[7]Zou, K., Li, Z. J, Leng, Y. S. et al. , Surface force apparatus and its application in the study of solid contacts, Chinese Science Bulletin, 1999, 44: 268-271.[8]Stevens, M. , Mondello, M., Grest, G. et al. , Comparison of shear flow of hexadecane in a confined geometry and in bulk,J. Chem. Phys., 1997, 106: 7303-7314.[9]Huang, P., Luo, J. B., Wen, S. Z., Theoretical study on the lubrication failure for tthe lubricants with a limiting shear stress, Tribology International, 1999, 32: 421-426.[10]Ryckaert, J. P. , Bellemans. , A molecular dynamics of alkanes, Faraday Soc. , 1978, 66: 95-106.[11]Wang, H. , Hu, Y. Z., A molecular dynamics study on slip phenomenon at solid-liquid interface, in Proceedings of tthe First AICT, Beijing: Tsinghua University Press, 1998, 295-299.[12]Landman, U., Luedtke, W., Burnham, N. et al., Mechanisms and dynamics of adhesion, nanoindentation, and fracture, Science, 1990, 248: 454-461.[13]Leng, Y. S., Hu, Y. Z., Zheng, L. Q., Adhesive contact of flat-ended wedges: theory and computer experiments, Journal of Tribology, 1999, 121: 128-132.

  7. Multiscale simulation of microbe structure and dynamics.

    Science.gov (United States)

    Joshi, Harshad; Singharoy, Abhishek; Sereda, Yuriy V; Cheluvaraja, Srinath C; Ortoleva, Peter J

    2011-10-01

    A multiscale mathematical and computational approach is developed that captures the hierarchical organization of a microbe. It is found that a natural perspective for understanding a microbe is in terms of a hierarchy of variables at various levels of resolution. This hierarchy starts with the N -atom description and terminates with order parameters characterizing a whole microbe. This conceptual framework is used to guide the analysis of the Liouville equation for the probability density of the positions and momenta of the N atoms constituting the microbe and its environment. Using multiscale mathematical techniques, we derive equations for the co-evolution of the order parameters and the probability density of the N-atom state. This approach yields a rigorous way to transfer information between variables on different space-time scales. It elucidates the interplay between equilibrium and far-from-equilibrium processes underlying microbial behavior. It also provides framework for using coarse-grained nanocharacterization data to guide microbial simulation. It enables a methodical search for free-energy minimizing structures, many of which are typically supported by the set of macromolecules and membranes constituting a given microbe. This suite of capabilities provides a natural framework for arriving at a fundamental understanding of microbial behavior, the analysis of nanocharacterization data, and the computer-aided design of nanostructures for biotechnical and medical purposes. Selected features of the methodology are demonstrated using our multiscale bionanosystem simulator DeductiveMultiscaleSimulator. Systems used to demonstrate the approach are structural transitions in the cowpea chlorotic mosaic virus, RNA of satellite tobacco mosaic virus, virus-like particles related to human papillomavirus, and iron-binding protein lactoferrin.

  8. Quantum molecular dynamics simulations of dense matter

    Energy Technology Data Exchange (ETDEWEB)

    Collins, L.; Kress, J.; Troullier, N.; Lenosky, T.; Kwon, I. [Los Alamos National Lab., Albuquerque, NM (United States)

    1997-12-31

    The authors have developed a quantum molecular dynamics (QMD) simulation method for investigating the properties of dense matter in a variety of environments. The technique treats a periodically-replicated reference cell containing N atoms in which the nuclei move according to the classical equations-of-motion. The interatomic forces are generated from the quantum mechanical interactions of the (between?) electrons and nuclei. To generate these forces, the authors employ several methods of varying sophistication from the tight-binding (TB) to elaborate density functional (DF) schemes. In the latter case, lengthy simulations on the order of 200 atoms are routinely performed, while for the TB, which requires no self-consistency, upwards to 1000 atoms are systematically treated. The QMD method has been applied to a variety cases: (1) fluid/plasma Hydrogen from liquid density to 20 times volume-compressed for temperatures of a thousand to a million degrees Kelvin; (2) isotopic hydrogenic mixtures, (3) liquid metals (Li, Na, K); (4) impurities such as Argon in dense hydrogen plasmas; and (5) metal/insulator transitions in rare gas systems (Ar,Kr) under high compressions. The advent of parallel versions of the methods, especially for fast eigensolvers, presage LDA simulations in the range of 500--1000 atoms and TB runs for tens of thousands of particles. This leap should allow treatment of shock chemistry as well as large-scale mixtures of species in highly transient environments.

  9. Dynamics simulations for engineering macromolecular interactions

    Science.gov (United States)

    Robinson-Mosher, Avi; Shinar, Tamar; Silver, Pamela A.; Way, Jeffrey

    2013-06-01

    The predictable engineering of well-behaved transcriptional circuits is a central goal of synthetic biology. The artificial attachment of promoters to transcription factor genes usually results in noisy or chaotic behaviors, and such systems are unlikely to be useful in practical applications. Natural transcriptional regulation relies extensively on protein-protein interactions to insure tightly controlled behavior, but such tight control has been elusive in engineered systems. To help engineer protein-protein interactions, we have developed a molecular dynamics simulation framework that simplifies features of proteins moving by constrained Brownian motion, with the goal of performing long simulations. The behavior of a simulated protein system is determined by summation of forces that include a Brownian force, a drag force, excluded volume constraints, relative position constraints, and binding constraints that relate to experimentally determined on-rates and off-rates for chosen protein elements in a system. Proteins are abstracted as spheres. Binding surfaces are defined radially within a protein. Peptide linkers are abstracted as small protein-like spheres with rigid connections. To address whether our framework could generate useful predictions, we simulated the behavior of an engineered fusion protein consisting of two 20 000 Da proteins attached by flexible glycine/serine-type linkers. The two protein elements remained closely associated, as if constrained by a random walk in three dimensions of the peptide linker, as opposed to showing a distribution of distances expected if movement were dominated by Brownian motion of the protein domains only. We also simulated the behavior of fluorescent proteins tethered by a linker of varying length, compared the predicted Förster resonance energy transfer with previous experimental observations, and obtained a good correspondence. Finally, we simulated the binding behavior of a fusion of two ligands that could

  10. IFC BIM-Based Methodology for Semi-Automated Building Energy Performance Simulation

    Energy Technology Data Exchange (ETDEWEB)

    Bazjanac, Vladimir

    2008-07-01

    Building energy performance (BEP) simulation is still rarely used in building design, commissioning and operations. The process is too costly and too labor intensive, and it takes too long to deliver results. Its quantitative results are not reproducible due to arbitrary decisions and assumptions made in simulation model definition, and can be trusted only under special circumstances. A methodology to semi-automate BEP simulation preparation and execution makes this process much more effective. It incorporates principles of information science and aims to eliminate inappropriate human intervention that results in subjective and arbitrary decisions. This is achieved by automating every part of the BEP modeling and simulation process that can be automated, by relying on data from original sources, and by making any necessary data transformation rule-based and automated. This paper describes the new methodology and its relationship to IFC-based BIM and software interoperability. It identifies five steps that are critical to its implementation, and shows what part of the methodology can be applied today. The paper concludes with a discussion of application to simulation with EnergyPlus, and describes data transformation rules embedded in the new Geometry Simplification Tool (GST).

  11. On sequential dynamical systems and simulation

    Energy Technology Data Exchange (ETDEWEB)

    Barrett, C.L.; Mortveit, H.S.; Reidys, C.M.

    1999-06-01

    The generic structure of computer simulations motivates a new class of discrete dynamical systems that captures this structure in a mathematically precise way. This class of systems consists of (1) a loopfree graph {Upsilon} with vertex set {l_brace}1,2,{hor_ellipsis},n{r_brace} where each vertex has a binary state, (2) a vertex labeled set of functions (F{sub i,{Upsilon}}:F{sub 2}{sup n} {r_arrow} F{sub 2}{sup n}){sub i} and (3) a permutation {pi} {element_of} S{sub n}. The function F{sub i,{Upsilon}} updates the state of vertex i as a function of the states of vertex i and its {Upsilon}-neighbors and leaves the states of all other vertices fixed. The permutation {pi} represents the update ordering, i.e., the order in which the functions F{sub i,{Upsilon}} are applied. By composing the functions F{sub i,{Upsilon}} in the order given by {pi} one obtains the dynamical system (equation given in paper) which the authors refer to as a sequential dynamical system, or SDS for short. The authors will present bounds for the number of functionally different systems and for the number of nonisomorphic digraphs {Gamma}[F{sub {Upsilon}},{pi}] that can be obtained by varying the update order and applications of these to specific graphs and graph classes. This will be done using both combinatorial/algebraic techniques and probabilistic techniques. Finally the authors give results on dynamical system properties for some special systems.

  12. A new methodology for dynamic modelling of health risks arising from wastewater influenced urban flooding

    Science.gov (United States)

    Jørgensen, Claus; Mark, Ole; Djordjevic, Slobodan; Hammond, Michael; Khan, David M.; Erichsen, Anders; Dorrit Enevoldsen, Ann; Heinicke, Gerald; Helwigh, Birgitte

    2015-04-01

    flood water, based on either measured waste water pathogen concentrations or on assumptions regarding the prevalence of infections in the population. The exposure (dosage) to pathogens was estimated by multiplying the concentration with literature values for the ingestion of water for different exposure groups (e.g. children, adults). The probability of infection was determined by applying dose response relations and MonteCarlo simulation. The methodology is demonstrated on two cases, i.e one case from a developing country with poor sanitation and one case from a developed country, where climate adaptation is the main issue: The risk of cholera in the City of Dhaka, Bangladesh during a flood event 2004, and the risk of bacterial and viral infections of during a flood event in Copenhagen, Denmark in 2011. Results PIC The historical flood events in Dhaka (2004) and Copenhagen (2011) were successfully modelled. The urban flood model was successfully coupled to QMRA. An example of the results of the quantitative microbial risk assessment given as the average estimated risk of cholera infection for children below 5 years living in slum areas in Dhaka is shown in the figure. Similarly, the risk of infection during the flood event in Copenhagen will be presented in the article. Conclusions We have developed a methodology for the dynamic modeling of the risk of infection during waste water influenced urban flooding. The outcome of the modelling exercise indicates that direct contact with polluted flood water is a likely route of transmission of cholera in Dhaka, and bacterial and viral infectious diseases in Copenhagen. It demonstrates the applicability and the potential for linking urban flood models with QMRA in order to identify interventions to reduce the burden of disease on the population in Dhaka City and Copenhagen.

  13. CADS:Cantera Aerosol Dynamics Simulator.

    Energy Technology Data Exchange (ETDEWEB)

    Moffat, Harry K.

    2007-07-01

    This manual describes a library for aerosol kinetics and transport, called CADS (Cantera Aerosol Dynamics Simulator), which employs a section-based approach for describing the particle size distributions. CADS is based upon Cantera, a set of C++ libraries and applications that handles gas phase species transport and reactions. The method uses a discontinuous Galerkin formulation to represent the particle distributions within each section and to solve for changes to the aerosol particle distributions due to condensation, coagulation, and nucleation processes. CADS conserves particles, elements, and total enthalpy up to numerical round-off error, in all of its formulations. Both 0-D time dependent and 1-D steady state applications (an opposing-flow flame application) have been developed with CADS, with the initial emphasis on developing fundamental mechanisms for soot formation within fires. This report also describes the 0-D application, TDcads, which models a time-dependent perfectly stirred reactor.

  14. Simulating the dynamics of complex plasmas

    CERN Document Server

    Schwabe, Mierk

    2014-01-01

    Complex plasmas are low-temperature plasmas that contain micrometer-size particles in addition to the neutral gas particles and the ions and electrons that make up the plasma. The microparticles interact strongly and display a wealth of collective effects. Here we report on linked numerical simulations that reproduce many of the experimental results of complex plasmas. We model a capacitively coupled plasma with a fluid code written for the commercial package comsol. The output of this model is used to calculate forces on microparticles. The microparticles are modeled using the molecular dynamics package lammps, which we extended to include the forces from the plasma. Using this method, we are able to reproduce void formation, the separation of particles of different sizes into layers, lane formation, vortex formation, and other effects.

  15. Kinetic Simulations of Plasmoid Chain Dynamics

    CERN Document Server

    Markidis, Stefano; Lapenta, Giovanni; Divin, Andrey; Goldman, Martin; Newman, David; Laure, Erwin

    2013-01-01

    The dynamics of a plasmoid chain is studied with three dimensional Particle-in-Cell simulations. The evolution of the system with and without a uniform guide field, whose strength is 1/3 the asymptotic magnetic field, is investigated. The plasmoid chain forms by spontaneous magnetic reconnection: the tearing instability rapidly disrupts the initial current sheet generating several small-scale plasmoids, that rapidly grow in size coalescing and kinking. The plasmoid kink is mainly driven by the coalescence process. It is found that the presence of guide field strongly influences the evolution of the plasmoid chain. Without a guide field, a main reconnection site dominates and smaller reconnection regions are included in larger ones, leading to an hierarchical structure of the plasmoid-dominated current sheet. On the contrary in presence of a guide field, plasmoids have approximately the same size and the hierarchical structure does not emerge, a strong core magnetic field develops in the center of the plasmoid...

  16. Astrophysical Fluid Dynamics via Direct Statistical Simulation

    CERN Document Server

    Tobias, S M; Marston, J B

    2010-01-01

    In this paper we introduce the concept of Direct Statistical Simulation (DSS) for astrophysical flows. This technique may be appropriate for problems in astrophysical fluids where the instantaneous dynamics of the flows are of secondary importance to their statistical properties. We give examples of such problems including mixing and transport in planets, stars and disks. The method is described for a general set of evolution equations, before we consider the specific case of a spectral method optimised for problems on a spherical surface. The method is illustrated for the simplest non-trivial example of hydrodynamics and MHD on a rotating spherical surface. We then discuss possible extensions of the method both in terms of computational methods and the range of astrophysical problems that are of interest.

  17. Beyond "on" or "with": Questioning Power Dynamics and Knowledge Production in "Child-Oriented" Research Methodology

    Science.gov (United States)

    Hunleth, Jean

    2011-01-01

    By taking a reflexive approach to research methodology, this article contributes to discussions on power dynamics and knowledge production in the social studies of children. The author describes and analyzes three research methods that she used with children--drawing, child-led tape-recording and focus group discussions. These methods were carried…

  18. Dynamic but Prosaic: A Methodology for Studying E-Learning Environments

    Science.gov (United States)

    Whitworth, Andrew

    2006-01-01

    This paper develops a critical methodology which could be applied to the study and use of e-learning environments. The foundations are, first, an ontological appreciation of environments as multiple, dynamic and interactive: this is based on the environmental theories of Vladimir Vernadsky. The next step is then into epistemology, and here use is…

  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. In silico FRET from simulated dye dynamics

    Science.gov (United States)

    Hoefling, Martin; Grubmüller, Helmut

    2013-03-01

    Single molecule fluorescence resonance energy transfer (smFRET) experiments probe molecular distances on the nanometer scale. In such experiments, distances are recorded from FRET transfer efficiencies via the Förster formula, E=1/(1+(). The energy transfer however also depends on the mutual orientation of the two dyes used as distance reporter. Since this information is typically inaccessible in FRET experiments, one has to rely on approximations, which reduce the accuracy of these distance measurements. A common approximation is an isotropic and uncorrelated dye orientation distribution. To assess the impact of such approximations, we present the algorithms and implementation of a computational toolkit for the simulation of smFRET on the basis of molecular dynamics (MD) trajectory ensembles. In this study, the dye orientation dynamics, which are used to determine dynamic FRET efficiencies, are extracted from MD simulations. In a subsequent step, photons and bursts are generated using a Monte Carlo algorithm. The application of the developed toolkit on a poly-proline system demonstrated good agreement between smFRET simulations and experimental results and therefore confirms our computational method. Furthermore, it enabled the identification of the structural basis of measured heterogeneity. The presented computational toolkit is written in Python, available as open-source, applicable to arbitrary systems and can easily be extended and adapted to further problems. Catalogue identifier: AENV_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AENV_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GPLv3, the bundled SIMD friendly Mersenne twister implementation [1] is provided under the SFMT-License. No. of lines in distributed program, including test data, etc.: 317880 No. of bytes in distributed program, including test data, etc.: 54774217 Distribution format: tar.gz Programming language

  1. Coarse-grained protein molecular dynamics simulations

    Science.gov (United States)

    Derreumaux, Philippe; Mousseau, Normand

    2007-01-01

    A limiting factor in biological science is the time-scale gap between experimental and computational trajectories. At this point, all-atom explicit solvent molecular dynamics (MD) are clearly too expensive to explore long-range protein motions and extract accurate thermodynamics of proteins in isolated or multimeric forms. To reach the appropriate time scale, we must then resort to coarse graining. Here we couple the coarse-grained OPEP model, which has already been used with activated methods, to MD simulations. Two test cases are studied: the stability of three proteins around their experimental structures and the aggregation mechanisms of the Alzheimer's Aβ16-22 peptides. We find that coarse-grained isolated proteins are stable at room temperature within 50ns time scale. Based on two 220ns trajectories starting from disordered chains, we find that four Aβ16-22 peptides can form a three-stranded β sheet. We also demonstrate that the reptation move of one chain over the others, first observed using the activation-relaxation technique, is a kinetically important mechanism during aggregation. These results show that MD-OPEP is a particularly appropriate tool to study qualitatively the dynamics of long biological processes and the thermodynamics of molecular assemblies.

  2. Dynamical simulation of tether in orbit deployment

    Science.gov (United States)

    Smirnov, N. N.; Demyanov, Yu. A.; Zvyaguin, A. V.; Malashin, A. A.; Luzhin, A. A.

    2010-08-01

    The paper is aimed at studying the peculiarities of dynamical behavior of tether in its deployment in low Earth orbit during YES2 experiment in Foton-M3 mission, and performing flight data analysis with account of these effects. The analysis in the first part of the paper uses as input a pre-provided tension profile for the mission (resulting from a simulation to be independently validated). With this input it then performs an open-loop simulation which explains the sensitivity to the initial parameters. For the actual flight design a feedback mechanism and algorithm was used in order to control the deployment speed along a nominal profile, minimizing sensitivity to conditions such as initial velocity and endmass value. The paper provides solutions accounting for final velocities of wave propagation in tether, which is especially important for such stages of the deployment as sharp changing of the velocity direction and intensive braking. Moreover the YES2 data is used to validate the theoretical derivations.

  3. Numerical simulation of tulip flame dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Cloutman, L.D.

    1991-11-30

    A finite difference reactive flow hydrodynamics program based on the full Navier-Stokes equations was used to simulate the combustion process in a homogeneous-charge, constant-volume combustion bomb in which an oddly shaped flame, known as a ``tulip flame`` in the literature, occurred. The ``tulip flame`` was readily reproduced in the numerical simulations, producing good agreement with the experimental flame shapes and positions at various times. The calculations provide sufficient detail about the dynamics of the experiment to provide some insight into the physical mechanisms responsible for the peculiar flame shape. Several factors seem to contribute to the tulip formation. The most important process is the baroclinic production of vorticity by the flame front, and this rate of production appears to be dramatically increased by the nonaxial flow generated when the initial semicircular flame front burns out along the sides of the chamber. The vorticity produces a pair of vortices behind the flame that advects the flame into the tulip shape. Boundary layer effects contribute to the details of the flame shape next to the walls of the chamber, but are otherwise not important. 24 refs.

  4. Numerical simulation of tulip flame dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Cloutman, L.D.

    1991-11-30

    A finite difference reactive flow hydrodynamics program based on the full Navier-Stokes equations was used to simulate the combustion process in a homogeneous-charge, constant-volume combustion bomb in which an oddly shaped flame, known as a tulip flame'' in the literature, occurred. The tulip flame'' was readily reproduced in the numerical simulations, producing good agreement with the experimental flame shapes and positions at various times. The calculations provide sufficient detail about the dynamics of the experiment to provide some insight into the physical mechanisms responsible for the peculiar flame shape. Several factors seem to contribute to the tulip formation. The most important process is the baroclinic production of vorticity by the flame front, and this rate of production appears to be dramatically increased by the nonaxial flow generated when the initial semicircular flame front burns out along the sides of the chamber. The vorticity produces a pair of vortices behind the flame that advects the flame into the tulip shape. Boundary layer effects contribute to the details of the flame shape next to the walls of the chamber, but are otherwise not important. 24 refs.

  5. Methods and tools for simplified dynamic simulations in real time based on expression approximation

    Directory of Open Access Journals (Sweden)

    Štefan M.

    2007-10-01

    Full Text Available The core of this paper is the methodology of the dynamicalmodels’ simplification for the real time simulation. The simplified simulation models are based on neuro-fuzzymodelling approach, which was originally designed for predictive control-orientedmodelling of nonlinear dynamical systems. The two ways of the neuro-fuzzymodelling utilization are presented. First, the training of the predictive dynamical neuro-fuzzymodel and, second, the training of the statical approximation of the right-hand side of the system’s state space description. We demonstrate the results on the examples of nonlinear spring damper system and double pendulum.

  6. Methodology Development for Passive Component Reliability Modeling in a Multi-Physics Simulation Environment

    Energy Technology Data Exchange (ETDEWEB)

    Aldemir, Tunc [The Ohio State Univ., Columbus, OH (United States); Denning, Richard [The Ohio State Univ., Columbus, OH (United States); Catalyurek, Umit [The Ohio State Univ., Columbus, OH (United States); Unwin, Stephen [Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

    2015-01-23

    Reduction in safety margin can be expected as passive structures and components undergo degradation with time. Limitations in the traditional probabilistic risk assessment (PRA) methodology constrain its value as an effective tool to address the impact of aging effects on risk and for quantifying the impact of aging management strategies in maintaining safety margins. A methodology has been developed to address multiple aging mechanisms involving large numbers of components (with possibly statistically dependent failures) within the PRA framework in a computationally feasible manner when the sequencing of events is conditioned on the physical conditions predicted in a simulation environment, such as the New Generation System Code (NGSC) concept. Both epistemic and aleatory uncertainties can be accounted for within the same phenomenological framework and maintenance can be accounted for in a coherent fashion. The framework accommodates the prospective impacts of various intervention strategies such as testing, maintenance, and refurbishment. The methodology is illustrated with several examples.

  7. A new methodology to simulate subglacial deformation of water-saturated granular material

    Science.gov (United States)

    Damsgaard, A.; Egholm, D. L.; Piotrowski, J. A.; Tulaczyk, S.; Larsen, N. K.; Brædstrup, C. F.

    2015-11-01

    The dynamics of glaciers are to a large degree governed by processes operating at the ice-bed interface, and one of the primary mechanisms of glacier flow over soft unconsolidated sediments is subglacial deformation. However, it has proven difficult to constrain the mechanical response of subglacial sediment to the shear stress of an overriding glacier. In this study, we present a new methodology designed to simulate subglacial deformation using a coupled numerical model for computational experiments on grain-fluid mixtures. The granular phase is simulated on a per-grain basis by the discrete element method. The pore water is modeled as a compressible Newtonian fluid without inertia. The numerical approach allows close monitoring of the internal behavior under a range of conditions. Our computational experiments support the findings of previous studies where the rheology of a slowly deforming water-saturated granular bed in the steady state generally conforms to the rate-independent plastic rheology. Before this so-called critical state, deformation is in many cases accompanied by volumetric changes as grain rearrangement in active shear zones changes the local porosity. For previously consolidated beds porosity increases can cause local pore-pressure decline, dependent on till permeability and shear rate. We observe that the pore-water pressure reduction strengthens inter-granular contacts, which results in increased shear strength of the granular material. In contrast, weakening takes place when shear deformation causes consolidation of dilated sediments or during rapid fabric development. Both processes of strengthening and weakening depend inversely on the sediment permeability and are transient phenomena tied to the porosity changes during the early stages of shear. We find that the transient strengthening and weakening in turn influences the distribution of shear strain in the granular bed. Dilatant strengthening has the ability to distribute strain during

  8. Comparison of nuclear data uncertainty propagation methodologies for PWR burn-up simulations

    CERN Document Server

    Diez, Carlos Javier; Hoefer, Axel; Porsch, Dieter; Cabellos, Oscar

    2014-01-01

    Several methodologies using different levels of approximations have been developed for propagating nuclear data uncertainties in nuclear burn-up simulations. Most methods fall into the two broad classes of Monte Carlo approaches, which are exact apart from statistical uncertainties but require additional computation time, and first order perturbation theory approaches, which are efficient for not too large numbers of considered response functions but only applicable for sufficiently small nuclear data uncertainties. Some methods neglect isotopic composition uncertainties induced by the depletion steps of the simulations, others neglect neutron flux uncertainties, and the accuracy of a given approximation is often very hard to quantify. In order to get a better sense of the impact of different approximations, this work aims to compare results obtained based on different approximate methodologies with an exact method, namely the NUDUNA Monte Carlo based approach developed by AREVA GmbH. In addition, the impact ...

  9. 2014 International Conference on Simulation and Modeling Methodologies, Technologies and Applications

    CERN Document Server

    Ören, Tuncer; Kacprzyk, Janusz; Filipe, Joaquim

    2015-01-01

    The present book includes a set of selected extended papers from the 4th International Conference on Simulation and Modeling Methodologies, Technologies and Applications (SIMULTECH 2014), held in Vienna, Austria, from 28 to 30 August 2014. The conference brought together researchers, engineers and practitioners interested in methodologies and applications of modeling and simulation. New and innovative solutions are reported in this book. SIMULTECH 2014 received 167 submissions, from 45 countries, in all continents. After a double blind paper review performed by the Program Committee, 23% were accepted as full papers and thus selected for oral presentation. Additional papers were accepted as short papers and posters. A further selection was made after the Conference, based also on the assessment of presentation quality and audience interest, so that this book includes the extended and revised versions of the very best papers of SIMULTECH 2014. Commitment to high quality standards is a major concern of SIMULTEC...

  10. 5th International Conference on Simulation and Modeling Methodologies, Technologies and Applications

    CERN Document Server

    Kacprzyk, Janusz; Ören, Tuncer; Filipe, Joaquim

    2016-01-01

    The present book includes a set of selected extended papers from the 5th International Conference on Simulation and Modeling Methodologies, Technologies and Applications (SIMULTECH 2015), held in Colmar, France, from 21 to 23 July 2015. The conference brought together researchers, engineers and practitioners interested in methodologies and applications of modeling and simulation. New and innovative solutions are reported in this book. SIMULTECH 2015 received 102 submissions, from 36 countries, in all continents. After a double blind paper review performed by the Program Committee, 19% were accepted as full papers and thus selected for oral presentation. Additional papers were accepted as short papers and posters. A further selection was made after the Conference, based also on the assessment of presentation quality and audience interest, so that this book includes the extended and revised versions of the very best papers of SIMULTECH 2015. Commitment to high quality standards is a major concern of SIMULTECH t...

  11. Application of the Simulation Based Reliability Analysis on the LBB methodology

    OpenAIRE

    Pečínka L.; Švrček M.

    2008-01-01

    Guidelines on how to demonstrate the existence of Leak Before Break (LBB) have been developed in many western countries. These guidelines, partly based on NUREG/CR-6765, define the steps that should be fulfilled to get a conservative assessment of LBB acceptability. As a complement and also to help identify the key parameters that influence the resulting leakage and failure probabilities, the application of Simulation Based Reliability Analysis is under development. The used methodology will ...

  12. Building Energy Simulation Test for Existing Homes (BESTEST-EX) Methodology: Preprint

    Energy Technology Data Exchange (ETDEWEB)

    Judkoff, R.; Polly, B.; Bianchi, M.; Neymark, J.

    2011-11-01

    The test suite represents a set of cases applying the new Building Energy Simulation Test for Existing Homes (BESTEST-EX) Methodology developed by NREL. (Judkoff et al. 2010a). The NREL team developed the test cases in consultation with the home retrofit industry (BESTEST-EX Working Group 2009), and adjusted the test specifications in accordance with information supplied by a participant with access to large utility bill datasets (Blasnik 2009).

  13. Concepts and methodologies for modeling and simulation a tribute to Tuncer Oren

    CERN Document Server

    Yilmaz, Levent

    2015-01-01

    This comprehensive text/reference presents cutting-edge advances in the theory and methodology of modeling and simulation (M&S), and reveals how this work has been influenced by the fundamental contributions of Professor Tuncer Ören to this field. Exploring the synergies among the domains of M&S and systems engineering (SE), the book describes how M&S and SE can help to address the complex problems identified as "Grand Challenges" more effectively under a model-driven and simulation-directed systems engineering framework. Topics and features: examines frameworks for the development of advan

  14. Computational simulation methodologies for mechanobiological modelling: a cell-centred approach to neointima development in stents.

    Science.gov (United States)

    Boyle, C J; Lennon, A B; Early, M; Kelly, D J; Lally, C; Prendergast, P J

    2010-06-28

    The design of medical devices could be very much improved if robust tools were available for computational simulation of tissue response to the presence of the implant. Such tools require algorithms to simulate the response of tissues to mechanical and chemical stimuli. Available methodologies include those based on the principle of mechanical homeostasis, those which use continuum models to simulate biological constituents, and the cell-centred approach, which models cells as autonomous agents. In the latter approach, cell behaviour is governed by rules based on the state of the local environment around the cell; and informed by experiment. Tissue growth and differentiation requires simulating many of these cells together. In this paper, the methodology and applications of cell-centred techniques--with particular application to mechanobiology--are reviewed, and a cell-centred model of tissue formation in the lumen of an artery in response to the deployment of a stent is presented. The method is capable of capturing some of the most important aspects of restenosis, including nonlinear lesion growth with time. The approach taken in this paper provides a framework for simulating restenosis; the next step will be to couple it with more patient-specific geometries and quantitative parameter data.

  15. Rotational Brownian Dynamics simulations of clathrin cage formation

    Energy Technology Data Exchange (ETDEWEB)

    Ilie, Ioana M.; Briels, Wim J. [Computational BioPhysics, Faculty of Science and Technology, University of Twente, P.O. Box 217, 7500 AE Enschede (Netherlands); MESA+ Institute for Nanotechnology, University of Twente, P.O. Box 217, 7500 AE Enschede (Netherlands); Otter, Wouter K. den, E-mail: w.k.denotter@utwente.nl [Computational BioPhysics, Faculty of Science and Technology, University of Twente, P.O. Box 217, 7500 AE Enschede (Netherlands); MESA+ Institute for Nanotechnology, University of Twente, P.O. Box 217, 7500 AE Enschede (Netherlands); Multi Scale Mechanics, Faculty of Engineering Technology, University of Twente, P.O. Box 217, 7500 AE Enschede (Netherlands)

    2014-08-14

    The self-assembly of nearly rigid proteins into ordered aggregates is well suited for modeling by the patchy particle approach. Patchy particles are traditionally simulated using Monte Carlo methods, to study the phase diagram, while Brownian Dynamics simulations would reveal insights into the assembly dynamics. However, Brownian Dynamics of rotating anisotropic particles gives rise to a number of complications not encountered in translational Brownian Dynamics. We thoroughly test the Rotational Brownian Dynamics scheme proposed by Naess and Elsgaeter [Macromol. Theory Simul. 13, 419 (2004); Naess and Elsgaeter Macromol. Theory Simul. 14, 300 (2005)], confirming its validity. We then apply the algorithm to simulate a patchy particle model of clathrin, a three-legged protein involved in vesicle production from lipid membranes during endocytosis. Using this algorithm we recover time scales for cage assembly comparable to those from experiments. We also briefly discuss the undulatory dynamics of the polyhedral cage.

  16. Rotational Brownian dynamics simulations of clathrin cage formation.

    Science.gov (United States)

    Ilie, Ioana M; den Otter, Wouter K; Briels, Wim J

    2014-08-14

    The self-assembly of nearly rigid proteins into ordered aggregates is well suited for modeling by the patchy particle approach. Patchy particles are traditionally simulated using Monte Carlo methods, to study the phase diagram, while Brownian Dynamics simulations would reveal insights into the assembly dynamics. However, Brownian Dynamics of rotating anisotropic particles gives rise to a number of complications not encountered in translational Brownian Dynamics. We thoroughly test the Rotational Brownian Dynamics scheme proposed by Naess and Elsgaeter [Macromol. Theory Simul. 13, 419 (2004); Naess and Elsgaeter Macromol. Theory Simul. 14, 300 (2005)], confirming its validity. We then apply the algorithm to simulate a patchy particle model of clathrin, a three-legged protein involved in vesicle production from lipid membranes during endocytosis. Using this algorithm we recover time scales for cage assembly comparable to those from experiments. We also briefly discuss the undulatory dynamics of the polyhedral cage.

  17. Evaluation of automated decision making methodologies and development of an integrated robotic system simulation. Volume 2, Part 2. Appendixes b, c, d and e

    Energy Technology Data Exchange (ETDEWEB)

    Lowrie, J.W.; Fermelia, A.J.; Haley, D.C.; Gremban, K.D.; Vanbaalen, J.

    1982-09-01

    The derivation of the equations is presented, the rate control algorithm described, and simulation methodologies summarized. A set of dynamics equations that can be used recursively to calculate forces and torques acting at the joints of an n link manipulator given the manipulator joint rates are derived. The equations are valid for any n link manipulator system with any kind of joints connected in any sequence. The equations of motion for the class of manipulators consisting of n rigid links interconnected by rotary joints are derived. A technique is outlined for reducing the system of equations to eliminate contraint torques. The linearized dynamics equations for an n link manipulator system are derived. The general n link linearized equations are then applied to a two link configuration. The coordinated rate control algorithm used to compute individual joint rates when given end effector rates is described. A short discussion of simulation methodologies is presented.

  18. Analysis of Surface Texturization of Solar Cells by Molecular Dynamics Simulations

    Directory of Open Access Journals (Sweden)

    Hsiao-Yen Chung

    2008-01-01

    Full Text Available The purpose of this paper is to develop a simple new model, based on the classic molecular dynamics simulation (MD, alternative to complex electron-photon interactions to analyze the surface texturization of solar cells. This methodology can easily propose the absorptance differences between texturing and nontexturing solar cells. To verify model feasibility, this study simulates square, pyramidal, and semicircular texturization surfaces. Simulations show that surface texturization effectively increases the absorptance of incident light for solar cells, and this paper presents optimal texturization shapes. The MD model can also be potentially used to predict the efficiency promotion in any optical reflection-absorption cases.

  19. Nanoscale deicing by molecular dynamics simulation

    Science.gov (United States)

    Xiao, Senbo; He, Jianying; Zhang, Zhiliang

    2016-07-01

    Deicing is important to human activities in low-temperature circumstances, and is critical for combating the damage caused by excessive accumulation of ice. The aim of creating anti-icing materials, surfaces and applications relies on the understanding of fundamental nanoscale ice adhesion mechanics. Here in this study, we employ all-atom modeling and molecular dynamics simulation to investigate ice adhesion. We apply force to detach and shear nano-sized ice cubes for probing the determinants of atomistic adhesion mechanics, and at the same time investigate the mechanical effect of a sandwiched aqueous water layer between ice and substrates. We observe that high interfacial energy restricts ice mobility and increases both ice detaching and shearing stresses. We quantify up to a 60% decrease in ice adhesion strength by an aqueous water layer, and provide atomistic details that support previous experimental studies. Our results contribute quantitative comparison of nanoscale adhesion strength of ice on hydrophobic and hydrophilic surfaces, and supply for the first time theoretical references for understanding the mechanics at the atomistic origins of macroscale ice adhesion.Deicing is important to human activities in low-temperature circumstances, and is critical for combating the damage caused by excessive accumulation of ice. The aim of creating anti-icing materials, surfaces and applications relies on the understanding of fundamental nanoscale ice adhesion mechanics. Here in this study, we employ all-atom modeling and molecular dynamics simulation to investigate ice adhesion. We apply force to detach and shear nano-sized ice cubes for probing the determinants of atomistic adhesion mechanics, and at the same time investigate the mechanical effect of a sandwiched aqueous water layer between ice and substrates. We observe that high interfacial energy restricts ice mobility and increases both ice detaching and shearing stresses. We quantify up to a 60% decrease in ice

  20. 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.

  1. Nanoscale deicing by molecular dynamics simulation.

    Science.gov (United States)

    Xiao, Senbo; He, Jianying; Zhang, Zhiliang

    2016-08-14

    Deicing is important to human activities in low-temperature circumstances, and is critical for combating the damage caused by excessive accumulation of ice. The aim of creating anti-icing materials, surfaces and applications relies on the understanding of fundamental nanoscale ice adhesion mechanics. Here in this study, we employ all-atom modeling and molecular dynamics simulation to investigate ice adhesion. We apply force to detach and shear nano-sized ice cubes for probing the determinants of atomistic adhesion mechanics, and at the same time investigate the mechanical effect of a sandwiched aqueous water layer between ice and substrates. We observe that high interfacial energy restricts ice mobility and increases both ice detaching and shearing stresses. We quantify up to a 60% decrease in ice adhesion strength by an aqueous water layer, and provide atomistic details that support previous experimental studies. Our results contribute quantitative comparison of nanoscale adhesion strength of ice on hydrophobic and hydrophilic surfaces, and supply for the first time theoretical references for understanding the mechanics at the atomistic origins of macroscale ice adhesion.

  2. Annual Report 1999 Environmental Dynamics and Simulation

    Energy Technology Data Exchange (ETDEWEB)

    NS Foster-Mills

    2000-06-28

    This annual report describes selected 1999 research accomplishments for the Environmental Dynamics and Simulation (ED and S) directorate, one of six research organizations in the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL). These accomplishments are representative of the different lines of research underway in the ED and S directorate. EMSL is one of US Department of Energy's (DOE) national scientific user facilities and is the centerpiece of DOE's commitment to providing world-class experimental, theoretical, and computational capabilities for solving the nation's environmental problems. Capabilities in the EMSL include over 100 major instrument systems for use by the resident research staff, their collaborators, and users of the EMSL. These capabilities are used to address the fundamental science that will be the basis for finding solutions to national environmental issues such as cleaning up contamianted areas at DOE sites across the country and developing green technologies that will reduce or eliminate future pollution production. The capabilities are also used to further the understanding of global climate change and environmental issues relevant to energy production and use and health effects resulting from exposure to contaminated environments.

  3. MOLECULAR DYNAMIC SIMULATION OF PEPTIDE POLYELECTROLYTES

    Directory of Open Access Journals (Sweden)

    I. M. Neelov

    2014-07-01

    Full Text Available The paper deals with investigation of the conformational properties of some charged homopolypeptides in dilute aqueous solutions by computer simulation. A method of molecular dynamics for the full-atomic models of polyaspartic acid and polylysine with explicit account of water and counter-ions is used for this purpose. For systems containing these polypeptides we calculated time trajectories and the size, shape, distribution functions and time correlation functions of inertia radius and the distances between the ends of peptide chains. We have also calculated the solvatation characteristics of considered polyelectrolytes. We have found out that polyaspartic acid in dilute aqueous solution has more compact structure and more spherical shape than polylysine. We have shown that these differences are due to different interaction between the polypeptides and water molecules (in particular, the quality and quantity of hydrogen bonds formed by these peptides with water, and the difference in an amount of ion pairs formed by the charged groups of the peptides and counter-ions. The obtained results should be taken into account for elaboration of new products based on the investigated peptides and their usage in various industrial and biomedical applications.

  4. Molecular dynamics simulations of vibrated granular gases.

    Science.gov (United States)

    Barrat, Alain; Trizac, Emmanuel

    2002-11-01

    We present molecular dynamics simulations of monodisperse or bidisperse inelastic granular gases driven by vibrating walls, in two dimensions (without gravity). Because of the energy injection at the boundaries, a situation often met experimentally, density and temperature fields display heterogeneous profiles in the direction perpendicular to the walls. A general equation of state for an arbitrary mixture of fluidized inelastic hard spheres is derived and successfully tested against numerical data. Single-particle velocity distribution functions with non-Gaussian features are also obtained, and the influence of various parameters (inelasticity coefficients, density, etc.) are analyzed. The validity of a recently proposed random restitution coefficient model is assessed through the study of projected collisions onto the direction perpendicular to that of energy injection. For the binary mixture, the nonequipartition of translational kinetic energy is studied and compared both to experimental data and to the case of homogeneous energy injection ("stochastic thermostat"). The rescaled velocity distribution functions are found to be very similar for both species.

  5. Expansion techniques for collisionless stellar dynamical simulations

    Energy Technology Data Exchange (ETDEWEB)

    Meiron, Yohai [Kavli Institute for Astronomy and Astrophysics at Peking University, Beijing 100871 (China); Li, Baile; Holley-Bockelmann, Kelly [Department of Physics and Astronomy, Vanderbilt University, Nashville, TN 37235 (United States); Spurzem, Rainer, E-mail: ymeiron@pku.edu.cn [National Astronomical Observatories of China, Chinese Academy of Sciences, Beijing 100012 (China)

    2014-09-10

    We present graphics processing unit (GPU) implementations of two fast force calculation methods based on series expansions of the Poisson equation. One method is the self-consistent field (SCF) method, which is a Fourier-like expansion of the density field in some basis set; the other method is the multipole expansion (MEX) method, which is a Taylor-like expansion of the Green's function. MEX, which has been advocated in the past, has not gained as much popularity as SCF. Both are particle-field methods and optimized for collisionless galactic dynamics, but while SCF is a 'pure' expansion, MEX is an expansion in just the angular part; thus, MEX is capable of capturing radial structure easily, while SCF needs a large number of radial terms. We show that despite the expansion bias, these methods are more accurate than direct techniques for the same number of particles. The performance of our GPU code, which we call ETICS, is profiled and compared to a CPU implementation. On the tested GPU hardware, a full force calculation for one million particles took ∼0.1 s (depending on expansion cutoff), making simulations with as many as 10{sup 8} particles fast for a comparatively small number of nodes.

  6. Dynamic Simulation over Long Time Periods with 100% Solar Generation.

    Energy Technology Data Exchange (ETDEWEB)

    Concepcion, Ricky James [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Elliott, Ryan Thomas [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    2015-12-01

    This project aimed to identify the path forward for dynamic simulation tools to accommodate these needs by characterizing the properties of power systems (with high PV penetration), analyzing how these properties affect dynamic simulation software, and offering solutions for potential problems.

  7. Mathematical model of marine diesel engine simulator for a new methodology of self propulsion tests

    Science.gov (United States)

    Izzuddin, Nur; Sunarsih, Priyanto, Agoes

    2015-05-01

    As a vessel operates in the open seas, a marine diesel engine simulator whose engine rotation is controlled to transmit through propeller shaft is a new methodology for the self propulsion tests to track the fuel saving in a real time. Considering the circumstance, this paper presents the real time of marine diesel engine simulator system to track the real performance of a ship through a computer-simulated model. A mathematical model of marine diesel engine and the propeller are used in the simulation to estimate fuel rate, engine rotating speed, thrust and torque of the propeller thus achieve the target vessel's speed. The input and output are a real time control system of fuel saving rate and propeller rotating speed representing the marine diesel engine characteristics. The self-propulsion tests in calm waters were conducted using a vessel model to validate the marine diesel engine simulator. The simulator then was used to evaluate the fuel saving by employing a new mathematical model of turbochargers for the marine diesel engine simulator. The control system developed will be beneficial for users as to analyze different condition of vessel's speed to obtain better characteristics and hence optimize the fuel saving rate.

  8. Mathematical model of marine diesel engine simulator for a new methodology of self propulsion tests

    Energy Technology Data Exchange (ETDEWEB)

    Izzuddin, Nur; Sunarsih,; Priyanto, Agoes [Faculty of Mechanical Engineering, Universiti Teknologi Malaysia, 81310 Skudai, Johor (Malaysia)

    2015-05-15

    As a vessel operates in the open seas, a marine diesel engine simulator whose engine rotation is controlled to transmit through propeller shaft is a new methodology for the self propulsion tests to track the fuel saving in a real time. Considering the circumstance, this paper presents the real time of marine diesel engine simulator system to track the real performance of a ship through a computer-simulated model. A mathematical model of marine diesel engine and the propeller are used in the simulation to estimate fuel rate, engine rotating speed, thrust and torque of the propeller thus achieve the target vessel’s speed. The input and output are a real time control system of fuel saving rate and propeller rotating speed representing the marine diesel engine characteristics. The self-propulsion tests in calm waters were conducted using a vessel model to validate the marine diesel engine simulator. The simulator then was used to evaluate the fuel saving by employing a new mathematical model of turbochargers for the marine diesel engine simulator. The control system developed will be beneficial for users as to analyze different condition of vessel’s speed to obtain better characteristics and hence optimize the fuel saving rate.

  9. Adaptive resolution simulation of a biomolecule and its hydration shell: Structural and dynamical properties

    Science.gov (United States)

    Fogarty, Aoife C.; Potestio, Raffaello; Kremer, Kurt

    2015-05-01

    A fully atomistic modelling of many biophysical and biochemical processes at biologically relevant length- and time scales is beyond our reach with current computational resources, and one approach to overcome this difficulty is the use of multiscale simulation techniques. In such simulations, when system properties necessitate a boundary between resolutions that falls within the solvent region, one can use an approach such as the Adaptive Resolution Scheme (AdResS), in which solvent particles change their resolution on the fly during the simulation. Here, we apply the existing AdResS methodology to biomolecular systems, simulating a fully atomistic protein with an atomistic hydration shell, solvated in a coarse-grained particle reservoir and heat bath. Using as a test case an aqueous solution of the regulatory protein ubiquitin, we first confirm the validity of the AdResS approach for such systems, via an examination of protein and solvent structural and dynamical properties. We then demonstrate how, in addition to providing a computational speedup, such a multiscale AdResS approach can yield otherwise inaccessible physical insights into biomolecular function. We use our methodology to show that protein structure and dynamics can still be correctly modelled using only a few shells of atomistic water molecules. We also discuss aspects of the AdResS methodology peculiar to biomolecular simulations.

  10. Adaptive resolution simulation of a biomolecule and its hydration shell: Structural and dynamical properties

    Energy Technology Data Exchange (ETDEWEB)

    Fogarty, Aoife C., E-mail: fogarty@mpip-mainz.mpg.de; Potestio, Raffaello, E-mail: potestio@mpip-mainz.mpg.de; Kremer, Kurt, E-mail: kremer@mpip-mainz.mpg.de [Max Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz (Germany)

    2015-05-21

    A fully atomistic modelling of many biophysical and biochemical processes at biologically relevant length- and time scales is beyond our reach with current computational resources, and one approach to overcome this difficulty is the use of multiscale simulation techniques. In such simulations, when system properties necessitate a boundary between resolutions that falls within the solvent region, one can use an approach such as the Adaptive Resolution Scheme (AdResS), in which solvent particles change their resolution on the fly during the simulation. Here, we apply the existing AdResS methodology to biomolecular systems, simulating a fully atomistic protein with an atomistic hydration shell, solvated in a coarse-grained particle reservoir and heat bath. Using as a test case an aqueous solution of the regulatory protein ubiquitin, we first confirm the validity of the AdResS approach for such systems, via an examination of protein and solvent structural and dynamical properties. We then demonstrate how, in addition to providing a computational speedup, such a multiscale AdResS approach can yield otherwise inaccessible physical insights into biomolecular function. We use our methodology to show that protein structure and dynamics can still be correctly modelled using only a few shells of atomistic water molecules. We also discuss aspects of the AdResS methodology peculiar to biomolecular simulations.

  11. 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.

  12. Experiences on dynamic simulation software in chemical engineering education

    DEFF Research Database (Denmark)

    Komulainen, Tiina M.; Enemark-rasmussen, Rasmus; Sin, Gürkan

    2012-01-01

    Commercial process simulators are increasing interest in the chemical engineer education. In this paper, the use of commercial dynamic simulation software, D-SPICE® and K-Spice®, for three different chemical engineering courses is described and discussed. The courses cover the following topics......: basic chemical engineering, operability and safety analysis and process control. User experiences from both teachers and students are presented. The benefits of dynamic simulation as an additional teaching tool are discussed and summarized. The experiences confirm that commercial dynamic simulators...

  13. Optimization of investment economic in PCI using the methodology of benefits design in analysis of the spread of fires with FDS (Fire Dynamics Simulator) in areas of nuclear fire; Optimizacion de la inversion economica en PCI mediante la metodologia de diseo prestaional en el analisis de la propagacion de incendios con FDS (Fire Dynnamics Simulator) en areas de fuego de centrales nucleares

    Energy Technology Data Exchange (ETDEWEB)

    Salellas, J.

    2015-07-01

    Fire simulation analysis allows knowing the evolution and spread fire in areas of interest within a NPP such as control room, cable room and multi zone comportment among others. fires are a main concern regarding safety analysis of NPP. IDOM has the capability to carry out fire simulations, taken in to account smoke control, fire spread, toxicity levels, ventilation and all physical phenomena. As a result, appropriate fire protection measures can be assessed in each scenario. CFD tools applied to fire simulations can determine with higher resolution all damages caused during the fire. Furthermore, such tools can reduce costs due to a lower impact of design modifications. (Author)

  14. Simulating Food Web Dynamics along a Gradient: Quantifying Human Influence

    OpenAIRE

    Ferenc Jordán; Nerta Gjata; Shu Mei; Yule, Catherine M.

    2012-01-01

    Realistically parameterized and dynamically simulated food-webs are useful tool to explore the importance of the functional diversity of ecosystems, and in particular relations between the dynamics of species and the whole community. We present a stochastic dynamical food web simulation for the Kelian River (Borneo). The food web was constructed for six different locations, arrayed along a gradient of increasing human perturbation (mostly resulting from gold mining activities) along the river...

  15. Molecular dynamics simulation of phosphorylated KID post-translational modification.

    Directory of Open Access Journals (Sweden)

    Hai-Feng Chen

    Full Text Available BACKGROUND: Kinase-inducible domain (KID as transcriptional activator can stimulate target gene expression in signal transduction by associating with KID interacting domain (KIX. NMR spectra suggest that apo-KID is an unstructured protein. After post-translational modification by phosphorylation, KID undergoes a transition from disordered to well folded protein upon binding to KIX. However, the mechanism of folding coupled to binding is poorly understood. METHODOLOGY: To get an insight into the mechanism, we have performed ten trajectories of explicit-solvent molecular dynamics (MD for both bound and apo phosphorylated KID (pKID. Ten MD simulations are sufficient to capture the average properties in the protein folding and unfolding. CONCLUSIONS: Room-temperature MD simulations suggest that pKID becomes more rigid and stable upon the KIX-binding. Kinetic analysis of high-temperature MD simulations shows that bound pKID and apo-pKID unfold via a three-state and a two-state process, respectively. Both kinetics and free energy landscape analyses indicate that bound pKID folds in the order of KIX access, initiation of pKID tertiary folding, folding of helix alpha(B, folding of helix alpha(A, completion of pKID tertiary folding, and finalization of pKID-KIX binding. Our data show that the folding pathways of apo-pKID are different from the bound state: the foldings of helices alpha(A and alpha(B are swapped. Here we also show that Asn139, Asp140 and Leu141 with large Phi-values are key residues in the folding of bound pKID. Our results are in good agreement with NMR experimental observations and provide significant insight into the general mechanisms of binding induced protein folding and other conformational adjustment in post-translational modification.

  16. Experiential Learning in Vehicle Dynamics Education via Motion Simulation and Interactive Gaming

    Directory of Open Access Journals (Sweden)

    Kevin Hulme

    2009-01-01

    Full Text Available Creating active, student-centered learning situations in postsecondary education is an ongoing challenge for engineering educators. Contemporary students familiar with visually engaging and fast-paced games can find traditional classroom methods of lecture and guided laboratory experiments limiting. This paper presents a methodology that incorporates driving simulation, motion simulation, and educational practices into an engaging, gaming-inspired simulation framework for a vehicle dynamics curriculum. The approach is designed to promote active student participation in authentic engineering experiences that enhance learning about road vehicle dynamics. The paper presents the student use of physical simulation and large-scale visualization to discover the impact that design decisions have on vehicle design using a gaming interface. The approach is evaluated using two experiments incorporated into a sequence of two upper level mechanical engineering courses.

  17. Determination of Quantum Chemistry Based Force Fields for Molecular Dynamics Simulations of Aromatic Polymers

    Science.gov (United States)

    Jaffe, Richard; Langhoff, Stephen R. (Technical Monitor)

    1995-01-01

    Ab initio quantum chemistry calculations for model molecules can be used to parameterize force fields for molecular dynamics simulations of polymers. Emphasis in our research group is on using quantum chemistry-based force fields for molecular dynamics simulations of organic polymers in the melt and glassy states, but the methodology is applicable to simulations of small molecules, multicomponent systems and solutions. Special attention is paid to deriving reliable descriptions of the non-bonded and electrostatic interactions. Several procedures have been developed for deriving and calibrating these parameters. Our force fields for aromatic polyimide simulations will be described. In this application, the intermolecular interactions are the critical factor in determining many properties of the polymer (including its color).

  18. Experiences on dynamic simulation software in chemical engineering education

    OpenAIRE

    Komulainen, Tiina M.; Enemark-Rasmussen, Rasmus; Sin, Gürkan; John P Fletcher; Cameron, David

    2012-01-01

    Commercial process simulators are increasing interest in the chemical engineer education. In this paper, the use of commercial dynamic simulation software, D-SPICE® and K-Spice®, for three different chemical engineering courses is described and discussed. The courses cover the following topics: basic chemical engineering, operability and safety analysis and process control. User experiences from both teachers and students are presented. The benefits of dynamic simulation as an additional teac...

  19. Quantum dynamics simulations of energy redistribution in HO-SO{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Reed, Stewart K., E-mail: S.K.Reed@physics.org [School of Chemistry, University of Leeds, Leeds LS2 9JT (United Kingdom); Glowacki, David R., E-mail: drglowacki@yahoo.com [School of Chemistry, University of Leeds, Leeds LS2 9JT (United Kingdom); Shalashilin, Dmitrii V., E-mail: D.Shalashilin@leeds.ac.uk [School of Chemistry, University of Leeds, Leeds LS2 9JT (United Kingdom)

    2010-05-12

    Graphical abstract: This paper presents quantum dynamics simulations using the coupled coherent states method of the dissociation of HO-SO{sub 2} and compares the results to those from classical dynamics calculations. The pictogram illustrates the time dependence of the energy in the HO-SO{sub 2} stretch mode and a typical square modulus of a morse wave function in phase space. - Abstract: Quantum dynamics simulations of HO-SO{sub 2} using the coupled coherent state methodology are described in detail. Motivated by the assumption of fast intramolecular vibrational energy redistribution (IVR) within the nascent collision complex in measurements of the association rate coefficients using the 'proxy' method, we examine IVR within HO-SO{sub 2}. Like our earlier classical dynamics calculations [D.R. Glowacki, S.K. Reed, M.J. Pilling, D.V. Shalashilin, E. Martinez-Nunez, Phys. Chem. Chem. Phys. 11 (2009) 963], the quantum dynamics results suggest that OH vibrational excitation is deactivated within HO-SO{sub 2} prior to its dissociation, although the quantum IVR rates are greater than those in the classical simulations. The ubiquitous question of zero point energy in classical dynamics calculations is also considered. Reducing the quantity of zero point energy included in classical dynamics calculations decreases the HO-SO{sub 2} dissociation rate and increases the deactivation of the OH stretch thereby producing vibrational energy distributions for the dissociated OH that more closely resemble those from the quantum dynamics calculations.

  20. A Simulation Program for Dynamic Infrared (IR) Spectra

    Science.gov (United States)

    Zoerb, Matthew C.; Harris, Charles B.

    2013-01-01

    A free program for the simulation of dynamic infrared (IR) spectra is presented. The program simulates the spectrum of two exchanging IR peaks based on simple input parameters. Larger systems can be simulated with minor modifications. The program is available as an executable program for PCs or can be run in MATLAB on any operating system. Source…

  1. A Quantitative Dynamic Simulation of Bremia lactucae Airborne Conidia Concentration above a Lettuce Canopy.

    Directory of Open Access Journals (Sweden)

    Mamadou Lamine Fall

    Full Text Available Lettuce downy mildew, caused by the oomycete Bremia lactucae Regel, is a major threat to lettuce production worldwide. Lettuce downy mildew is a polycyclic disease driven by airborne spores. A weather-based dynamic simulation model for B. lactucae airborne spores was developed to simulate the aerobiological characteristics of the pathogen. The model was built using the STELLA platform by following the system dynamics methodology. The model was developed using published equations describing disease subprocesses (e.g., sporulation and assembled knowledge of the interactions among pathogen, host, and weather. The model was evaluated with four years of independent data by comparing model simulations with observations of hourly and daily airborne spore concentrations. The results show an accurate simulation of the trend and shape of B. lactucae temporal dynamics of airborne spore concentration. The model simulated hourly and daily peaks in airborne spore concentrations. More than 95% of the simulation runs, the daily-simulated airborne conidia concentration was 0 when airborne conidia were not observed. Also, the relationship between the simulated and the observed airborne spores was linear. In more than 94% of the simulation runs, the proportion of the linear variation in the hourly-observed values explained by the variation in the hourly-simulated values was greater than 0.7 in all years except one. Most of the errors came from the deviation from the 1:1 line, and the proportion of errors due to the model bias was low. This model is the only dynamic model developed to mimic the dynamics of airborne inoculum and represents an initial step towards improved lettuce downy mildew understanding, forecasting and management.

  2. Effect of the Longitudinal Contact Location on Vehicle Dynamics Simulation

    Directory of Open Access Journals (Sweden)

    N. Burgelman

    2016-01-01

    Full Text Available This paper investigates the effect of the calculation of the longitudinal location of a wheel rail contact point on the wheelset’s motion in a vehicle dynamic simulation. All current vehicle dynamic software programs assume that the contact between wheel and rail takes place in the vertical plane through the wheelset’s rolling axis. However, when the yaw angle of the wheelset is nonzero, the contact point is situated up to 10 mm from that plane. This difference causes a difference in the yaw moment on the wheelset which is used in the vehicle dynamic simulation. To such an end, an existing analytical method to determine the longitudinal method was validated using a numerical approach. Then vehicle dynamic simulations with both the classic and the new contact location were performed, concluding that using a more accurate contact point location results in a smaller wheelset yaw angle in a vehicle dynamic simulation, although the effect is small.

  3. Dynamic Bayesian wavelet transform: New methodology for extraction of repetitive transients

    Science.gov (United States)

    Wang, Dong; Tsui, Kwok-Leung

    2017-05-01

    Thanks to some recent research works, dynamic Bayesian wavelet transform as new methodology for extraction of repetitive transients is proposed in this short communication to reveal fault signatures hidden in rotating machine. The main idea of the dynamic Bayesian wavelet transform is to iteratively estimate posterior parameters of wavelet transform via artificial observations and dynamic Bayesian inference. First, a prior wavelet parameter distribution can be established by one of many fast detection algorithms, such as the fast kurtogram, the improved kurtogram, the enhanced kurtogram, the sparsogram, the infogram, continuous wavelet transform, discrete wavelet transform, wavelet packets, multiwavelets, empirical wavelet transform, empirical mode decomposition, local mean decomposition, etc.. Second, artificial observations can be constructed based on one of many metrics, such as kurtosis, the sparsity measurement, entropy, approximate entropy, the smoothness index, a synthesized criterion, etc., which are able to quantify repetitive transients. Finally, given artificial observations, the prior wavelet parameter distribution can be posteriorly updated over iterations by using dynamic Bayesian inference. More importantly, the proposed new methodology can be extended to establish the optimal parameters required by many other signal processing methods for extraction of repetitive transients.

  4. Comprehensive numerical methodology for direct numerical simulations of compressible Rayleigh-Taylor instability

    Energy Technology Data Exchange (ETDEWEB)

    Reckinger, Scott James [Montana State Univ., Bozeman, MT (United States); Livescu, Daniel [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Vasilyev, Oleg V. [Univ. of Colorado, Boulder, CO (United States)

    2016-09-02

    A comprehensive numerical methodology has been developed that handles the challenges introduced by considering the compressive nature of Rayleigh-Taylor instability (RTI) systems, which include sharp interfacial density gradients on strongly stratified background states, acoustic wave generation and removal at computational boundaries, and stratification-dependent vorticity production. The computational framework is used to simulate two-dimensional single-mode RTI to extreme late-times for a wide range of flow compressibility and variable density effects. The results show that flow compressibility acts to reduce the growth of RTI for low Atwood numbers, as predicted from linear stability analysis.

  5. End-To-End Simulation of Launch Vehicle Trajectories Including Stage Separation Dynamics

    Science.gov (United States)

    Albertson, Cindy W.; Tartabini, Paul V.; Pamadi, Bandu N.

    2012-01-01

    The development of methodologies, techniques, and tools for analysis and simulation of stage separation dynamics is critically needed for successful design and operation of multistage reusable launch vehicles. As a part of this activity, the Constraint Force Equation (CFE) methodology was developed and implemented in the Program to Optimize Simulated Trajectories II (POST2). The objective of this paper is to demonstrate the capability of POST2/CFE to simulate a complete end-to-end mission. The vehicle configuration selected was the Two-Stage-To-Orbit (TSTO) Langley Glide Back Booster (LGBB) bimese configuration, an in-house concept consisting of a reusable booster and an orbiter having identical outer mold lines. The proximity and isolated aerodynamic databases used for the simulation were assembled using wind-tunnel test data for this vehicle. POST2/CFE simulation results are presented for the entire mission, from lift-off, through stage separation, orbiter ascent to orbit, and booster glide back to the launch site. Additionally, POST2/CFE stage separation simulation results are compared with results from industry standard commercial software used for solving dynamics problems involving multiple bodies connected by joints.

  6. Comparing a simple methodology to evaluate hydrodynamic parameters with rainfall simulation experiments

    Science.gov (United States)

    Di Prima, Simone; Bagarello, Vincenzo; Bautista, Inmaculada; Burguet, Maria; Cerdà, Artemi; Iovino, Massimo; Prosdocimi, Massimo

    2016-04-01

    Studying soil hydraulic properties is necessary for interpreting and simulating many hydrological processes having environmental and economic importance, such as rainfall partition into infiltration and runoff. The saturated hydraulic conductivity, Ks, exerts a dominating influence on the partitioning of rainfall in vertical and lateral flow paths. Therefore, estimates of Ks are essential for describing and modeling hydrological processes (Zimmermann et al., 2013). According to several investigations, Ks data collected by ponded infiltration tests could be expected to be unusable for interpreting field hydrological processes, and particularly infiltration. In fact, infiltration measured by ponding give us information about the soil maximum or potential infiltration rate (Cerdà, 1996). Moreover, especially for the hydrodynamic parameters, many replicated measurements have to be carried out to characterize an area of interest since they are known to vary widely both in space and time (Logsdon and Jaynes, 1996; Prieksat et al., 1994). Therefore, the technique to be applied at the near point scale should be simple and rapid. Bagarello et al. (2014) and Alagna et al. (2015) suggested that the Ks values determined by an infiltration experiment carried applying water at a relatively large distance from the soil surface could be more appropriate than those obtained with a low height of water pouring to explain surface runoff generation phenomena during intense rainfall events. These authors used the Beerkan Estimation of Soil Transfer parameters (BEST) procedure for complete soil hydraulic characterization (Lassabatère et al., 2006) to analyze the field infiltration experiment. This methodology, combining low and high height of water pouring, seems appropriate to test the effect of intense and prolonged rainfall events on the hydraulic characteristics of the surface soil layer. In fact, an intense and prolonged rainfall event has a perturbing effect on the soil surface

  7. Use of simulation-based teaching methodologies in US colleges and schools of pharmacy.

    Science.gov (United States)

    Vyas, Deepti; Bray, Brenda S; Wilson, Megan N

    2013-04-12

    OBJECTIVES. To characterize the use of high-fidelity mannequins and standardized patients in US pharmacy colleges and schools. METHODS. A survey instrument was sent to 105 doctor of pharmacy (PharmD) programs to collect data on the use of simulation and to identify barriers to using simulation-based teaching methods. RESULTS. Eighty-eight colleges and schools completed the survey instrument (response rate 84%). Of these, 14 did not use high-fidelity mannequins or standardized patients within the curriculum. Top barriers were logistical constraints and high resource cost. Twenty-three colleges and schools used simulation for introductory pharmacy practice experiences (IPPEs), 34 for interprofessional education, and 68 for evaluation of at least 1 core competency prior to advanced pharmacy practice experiences (APPEs). CONCLUSIONS. Although the majority of US colleges and schools of pharmacy use simulation-based teaching methodologies to some extent in the pharmacy curricula, the role of simulation in IPPEs, interprofessional education, and assessment of competency-based skills could be expanded.

  8. Attitudes toward simulation-based learning in nursing students: an application of Q methodology.

    Science.gov (United States)

    Yeun, Eun Ja; Bang, Ho Yoon; Ryoo, Eon Na; Ha, Eun-Ho

    2014-07-01

    SBL is a highly advanced educational method that promotes technical/non-technical skills, increases team competency, and increases health care team interaction in a safe health care environment with no potential for harm to the patient. Even though students may experience the same simulation, their reactions are not necessarily uniform. This study aims at identifying the diversely perceived attitudes of undergraduate nursing students toward simulation-based learning. This study design was utilized using a Q methodology, which analyzes the subjectivity of each type of attitude. Data were collected from 22 undergraduate nursing students who had an experience of simulation-based learning before going to the clinical setting. The 45 selected Q-statements from each of 22 participants were classified into the shape of a normal distribution using a 9-point scale. The collected data was analyzed using the pc-QUANL program. The results revealed two discrete groups of students toward simulation-based learning: 'adventurous immersion' and 'constructive criticism'. The findings revealed that teaching and learning strategies based on the two factors of attitudes could beneficially contribute to the customization of simulation-based learning. In nursing education and clinical practice, teaching and learning strategies based on types I and II can be used to refine an alternative learning approach that supports and complements clinical practice. Recommendations have been provided based on the findings.

  9. Two Dynamic Discrete Choice Estimation Problems and Simulation Method Solutions

    OpenAIRE

    Steven Stern

    1994-01-01

    This paper considers two problems that frequently arise in dynamic discrete choice problems but have not received much attention with regard to simulation methods. The first problem is how to simulate unbiased simulators of probabilities conditional on past history. The second is simulating a discrete transition probability model when the underlying dependent variable is really continuous. Both methods work well relative to reasonable alternatives in the application discussed. However, in bot...

  10. Quasimolecular Dynamic Simulation for Bending Fracture of Laminar Composite Materials

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    Recently, quasimolecular dynamics has been successfully used to simulate the deformation characteristics of actual size solid materials. In quasimolecular dynamics, which is an attempt to bridge the gap between atomistic and continuum simulations, molecules are aggregated into large units, called quasimolecules, to evaluate large scale material behavior. In this paper, a 2-dimensional numerical simulation using quasimolecular dynamics was performed to investigate laminar composite material fractures and crack propagation behavior in the uniform bending of laminar composite materials. It was verified that under bending deformation laminar composite materials deform quite differently from homogeneous materials

  11. Dynamic fault simulation of wind turbines using commercial simulation tools

    DEFF Research Database (Denmark)

    Lund, Torsten; Eek, Jarle; Uski, Sanna

    2005-01-01

    . The deviations and the reasons for the deviations between the tools are stated. The simulation models are imple-mented using the built-in library components of the simulation tools with exception of the mechanical drive-train model, which had to be user-modeled in PowerFactory and PSS/E.......This paper compares the commercial simulation tools: PSCAD/EMTDC, PowerFactory, SIMPOW and PSS/E for analysing fault sequences defined in the Danish grid code requirements for wind turbines connected to a voltage level below 100 kV. Both symmetrical and unsymmetrical faults are analysed...

  12. Methodology of the Access to Care and Timing Simulation Model for Traumatic Spinal Cord Injury Care.

    Science.gov (United States)

    Santos, Argelio; Fallah, Nader; Lewis, Rachel; Dvorak, Marcel F; Fehlings, Michael G; Burns, Anthony Scott; Noonan, Vanessa K; Cheng, Christiana L; Chan, Elaine; Singh, Anoushka; Belanger, Lise M; Atkins, Derek

    2017-03-12

    Despite the relatively low incidence, the management and care of persons with traumatic spinal cord injury (tSCI) can be resource intensive and complex, spanning multiple phases of care and disciplines. Using a simulation model built with a system level view of the healthcare system allows for prediction of the impact of interventions on patient and system outcomes from injury through to community reintegration after tSCI. The Access to Care and Timing (ACT) project developed a simulation model for tSCI care using techniques from operations research and its development has been described previously. The objective of this article is to briefly describe the methodology and the application of the ACT Model as it was used in several of the articles in this focus issue. The approaches employed in this model provide a framework to look into the complexity of interactions both within and among the different SCI programs, sites and phases of care.

  13. A new methodology to simulate subglacial deformation of water-saturated granular material

    DEFF Research Database (Denmark)

    Damsgaard, A.; Egholm, D. L.; Piotrowski, J. A.;

    2015-01-01

    of subglacial sediment to the shear stress of an overriding glacier. In this study, we present a new methodology designed to simulate subglacial deformation using a coupled numerical model for computational experiments on grain-fluid mixtures. The granular phase is simulated on a per-grain basis by the discrete...... element method. The pore water is modeled as a compressible Newtonian fluid without inertia. The numerical approach allows close monitoring of the internal behavior under a range of conditions. Our computational experiments support the findings of previous studies where the rheology of a slowly deforming...... water-saturated granular bed in the steady state generally conforms to the rate-independent plastic rheology. Before this so-called critical state, deformation is in many cases accompanied by volumetric changes as grain rearrangement in active shear zones changes the local porosity. For previously...

  14. A hybrid system identification methodology for wireless structural health monitoring systems based on dynamic substructuring

    Science.gov (United States)

    Dragos, Kosmas; Smarsly, Kay

    2016-04-01

    System identification has been employed in numerous structural health monitoring (SHM) applications. Traditional system identification methods usually rely on centralized processing of structural response data to extract information on structural parameters. However, in wireless SHM systems the centralized processing of structural response data introduces a significant communication bottleneck. Exploiting the merits of decentralization and on-board processing power of wireless SHM systems, many system identification methods have been successfully implemented in wireless sensor networks. While several system identification approaches for wireless SHM systems have been proposed, little attention has been paid to obtaining information on the physical parameters (e.g. stiffness, damping) of the monitored structure. This paper presents a hybrid system identification methodology suitable for wireless sensor networks based on the principles of component mode synthesis (dynamic substructuring). A numerical model of the monitored structure is embedded into the wireless sensor nodes in a distributed manner, i.e. the entire model is segmented into sub-models, each embedded into one sensor node corresponding to the substructure the sensor node is assigned to. The parameters of each sub-model are estimated by extracting local mode shapes and by applying the equations of the Craig-Bampton method on dynamic substructuring. The proposed methodology is validated in a laboratory test conducted on a four-story frame structure to demonstrate the ability of the methodology to yield accurate estimates of stiffness parameters. Finally, the test results are discussed and an outlook on future research directions is provided.

  15. Critical appraisal of excited state nonadiabatic dynamics simulations of 9H-adeninea)

    Science.gov (United States)

    Barbatti, Mario; Lan, Zhenggang; Crespo-Otero, Rachel; Szymczak, Jaroslaw J.; Lischka, Hans; Thiel, Walter

    2012-12-01

    In spite of the importance of nonadiabatic dynamics simulations for the understanding of ultrafast photo-induced phenomena, simulations based on different methodologies have often led to contradictory results. In this work, we proceed through a comprehensive investigation of on-the-fly surface-hopping simulations of 9H-adenine in the gas phase using different electronic structure theories (ab initio, semi-empirical, and density functional methods). Simulations that employ ab initio and semi-empirical multireference configuration interaction methods predict the experimentally observed ultrafast deactivation of 9H-adenine with similar time scales, however, through different internal conversion channels. Simulations based on time-dependent density functional theory with six different hybrid and range-corrected functionals fail to predict the ultrafast deactivation. The origin of these differences is analyzed by systematic calculations of the relevant reaction pathways, which show that these discrepancies can always be traced back to topographical features of the underlying potential energy surfaces.

  16. Kinematics and dynamics analysis of a novel serial-parallel dynamic simulator

    Energy Technology Data Exchange (ETDEWEB)

    Hu, Bo; Zhang, Lian Dong; Yu, Jingjing [Parallel Robot and Mechatronic System Laboratory of Hebei Province, Yanshan University, Qinhuangdao, Hebei (China)

    2016-11-15

    A serial-parallel dynamics simulator based on serial-parallel manipulator is proposed. According to the dynamics simulator motion requirement, the proposed serial-parallel dynamics simulator formed by 3-RRS (active revolute joint-revolute joint-spherical joint) and 3-SPR (Spherical joint-active prismatic joint-revolute joint) PMs adopts the outer and inner layout. By integrating the kinematics, constraint and coupling information of the 3-RRS and 3-SPR PMs into the serial-parallel manipulator, the inverse Jacobian matrix, velocity, and acceleration of the serial-parallel dynamics simulator are studied. Based on the principle of virtual work and the kinematics model, the inverse dynamic model is established. Finally, the workspace of the (3-RRS)+(3-SPR) dynamics simulator is constructed.

  17. Molecular dynamics simulations of disordered materials from network glasses to phase-change memory alloys

    CERN Document Server

    Massobrio, Carlo; Bernasconi, Marco; Salmon, Philip S

    2015-01-01

    This book is a unique reference work in the area of atomic-scale simulation of glasses. For the first time, a highly selected panel of about 20 researchers provides, in a single book, their views, methodologies and applications on the use of molecular dynamics as a tool to describe glassy materials. The book covers a wide range of systems covering ""traditional"" network glasses, such as chalcogenides and oxides, as well as glasses for applications in the area of phase change materials. The novelty of this work is the interplay between molecular dynamics methods (both at the classical and firs

  18. Simulation Methodology for Analysis of Substrate Noise Impact on Analog / RF Circuits Including Interconnect Resistance

    CERN Document Server

    Soens, C; Wambacq, P; Donnay, S

    2011-01-01

    This paper reports a novel simulation methodology for analysis and prediction of substrate noise impact on analog / RF circuits taking into account the role of the parasitic resistance of the on-chip interconnect in the impact mechanism. This methodology allows investigation of the role of the separate devices (also parasitic devices) in the analog / RF circuit in the overall impact. This way is revealed which devices have to be taken care of (shielding, topology change) to protect the circuit against substrate noise. The developed methodology is used to analyze impact of substrate noise on a 3 GHz LC-tank Voltage Controlled Oscillator (VCO) designed in a high-ohmic 0.18 $\\mu$m 1PM6 CMOS technology. For this VCO (in the investigated frequency range from DC to 15 MHz) impact is mainly caused by resistive coupling of noise from the substrate to the non-ideal on-chip ground interconnect, resulting in analog ground bounce and frequency modulation. Hence, the presented test-case reveals the important role of the o...

  19. 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.

  20. The SIMRAND methodology: Theory and application for the simulation of research and development projects

    Science.gov (United States)

    Miles, R. F., Jr.

    1986-01-01

    A research and development (R&D) project often involves a number of decisions that must be made concerning which subset of systems or tasks are to be undertaken to achieve the goal of the R&D project. To help in this decision making, SIMRAND (SIMulation of Research ANd Development Projects) is a methodology for the selection of the optimal subset of systems or tasks to be undertaken on an R&D project. Using alternative networks, the SIMRAND methodology models the alternative subsets of systems or tasks under consideration. Each path through an alternative network represents one way of satisfying the project goals. Equations are developed that relate the system or task variables to the measure of reference. Uncertainty is incorporated by treating the variables of the equations probabilistically as random variables, with cumulative distribution functions assessed by technical experts. Analytical techniques of probability theory are used to reduce the complexity of the alternative networks. Cardinal utility functions over the measure of preference are assessed for the decision makers. A run of the SIMRAND Computer I Program combines, in a Monte Carlo simulation model, the network structure, the equations, the cumulative distribution functions, and the utility functions.

  1. A fast convolution-based methodology to simulate 2-D/3-D cardiac ultrasound images.

    Science.gov (United States)

    Gao, Hang; Choi, Hon Fai; Claus, Piet; Boonen, Steven; Jaecques, Siegfried; Van Lenthe, G Harry; Van der Perre, Georges; Lauriks, Walter; D'hooge, Jan

    2009-02-01

    This paper describes a fast convolution-based methodology for simulating ultrasound images in a 2-D/3-D sector format as typically used in cardiac ultrasound. The conventional convolution model is based on the assumption of a space-invariant point spread function (PSF) and typically results in linear images. These characteristics are not representative for cardiac data sets. The spatial impulse response method (IRM) has excellent accuracy in the linear domain; however, calculation time can become an issue when scatterer numbers become significant and when 3-D volumetric data sets need to be computed. As a solution to these problems, the current manuscript proposes a new convolution-based methodology in which the data sets are produced by reducing the conventional 2-D/3-D convolution model to multiple 1-D convolutions (one for each image line). As an example, simulated 2-D/3-D phantom images are presented along with their gray scale histogram statistics. In addition, the computation time is recorded and contrasted to a commonly used implementation of IRM (Field II). It is shown that COLE can produce anatomically plausible images with local Rayleigh statistics but at improved calculation time (1200 times faster than the reference method).

  2. i-PI: A Python interface for ab initio path integral molecular dynamics simulations

    CERN Document Server

    Ceriotti, Michele; Manolopoulos, David E

    2014-01-01

    Recent developments in path integral methodology have significantly reduced the computational expense of including quantum mechanical effects in the nuclear motion in ab initio molecular dynamics simulations. However, the implementation of these developments requires a considerable programming effort, which has hindered their adoption. Here we describe i-PI, an interface written in Python that has been designed to minimise the effort required to bring state-of-the-art path integral techniques to an electronic structure program. While it is best suited to first principles calculations and path integral molecular dynamics, i-PI can also be used to perform classical molecular dynamics simulations, and can just as easily be interfaced with an empirical forcefield code. To give just one example of the many potential applications of the interface, we use it in conjunction with the CP2K electronic structure package to showcase the importance of nuclear quantum effects in high pressure water.

  3. Rare event simulation for dynamic fault trees

    NARCIS (Netherlands)

    Ruijters, Enno Jozef Johannes; Reijsbergen, D.P.; de Boer, Pieter-Tjerk; Stoelinga, Mariëlle Ida Antoinette

    2017-01-01

    Fault trees (FT) are a popular industrial method for reliability engineering, for which Monte Carlo simulation is an important technique to estimate common dependability metrics, such as the system reliability and availability. A severe drawback of Monte Carlo simulation is that the number of

  4. Coarse-grained molecular dynamics simulations of biomolecules

    Directory of Open Access Journals (Sweden)

    Ken Takahashi

    2014-03-01

    Full Text Available Coarse-grained molecular dynamics (CGMD simulations are increasingly being used to analyze the behaviors of biological systems. When appropriately used, CGMD can simulate the behaviors of molecular systems several hundred times faster than elaborate all-atom molecular dynamics simulations with similar accuracy. CGMD parameters for lipids, proteins, nucleic acids, and some artificial substances such as carbon nanotubes have been suggested. Here we briefly discuss a method for CGMD system configuration and the types of analysis and perturbations that can be performed with CGMD simulations. We also describe specific examples to show how CGMD simulations have been applied to various situations, and then describe experimental results that were used to validate the simulation results. CGMD simulations are applicable to resolving problems for various biological systems.

  5. Mosquito population dynamics from cellular automata-based simulation

    Science.gov (United States)

    Syafarina, Inna; Sadikin, Rifki; Nuraini, Nuning

    2016-02-01

    In this paper we present an innovative model for simulating mosquito-vector population dynamics. The simulation consist of two stages: demography and dispersal dynamics. For demography simulation, we follow the existing model for modeling a mosquito life cycles. Moreover, we use cellular automata-based model for simulating dispersal of the vector. In simulation, each individual vector is able to move to other grid based on a random walk. Our model is also capable to represent immunity factor for each grid. We simulate the model to evaluate its correctness. Based on the simulations, we can conclude that our model is correct. However, our model need to be improved to find a realistic parameters to match real data.

  6. A molecular dynamics simulation study of dynamic process and mesoscopic structure in liquid mixture systems

    Science.gov (United States)

    Yang, Peng

    The focus of this dissertation is the Molecular Dynamics (MD) simulation study of two different systems. In thefirst system, we study the dynamic process of graphene exfoliation, particularly graphene dispersion using ionic surfactants (Chapter 2). In the second system, we investigate the mesoscopic structure of binary solute/ionic liquid (IL) mixtures through the comparison between simulations and corresponding experiments (Chapter 3 and 4). In the graphene exfoliation study, we consider two separation mechanisms: changing the interlayer distance and sliding away the relative distance of two single-layer graphene sheets. By calculating the energy barrier as a function of separation (interlayer or sliding-away) distance and performing sodium dodecyl sulfate (SDS) structure analysis around graphene surface in SDS surfactant/water + bilayer graphene mixture systems, we find that the sliding-away mechanism is the dominant, feasible separation process. In this process, the SDS-graphene interaction gradually replaces the graphene-graphene Van der Waals (VdW) interaction, and decreases the energy barrier until almost zero at critical SDS concentration. In solute/IL study, we investigate nonpolar (CS2) and dipolar (CH 3CN) solute/IL mixture systems. MD simulation shows that at low concentrations, IL is nanosegregated into an ionic network and nonpolar domain. It is also found that CS2 molecules tend to be localized into the nonpolar domain, while CH3CN interacts with nonpolar domain as well as with the charged head groups in the ionic network because of its amphiphilicity. At high concentrations, CH3CN molecules eventually disrupt the nanostructural organization. This dissertation is organized in four chapters: (1) introduction to graphene, ionic liquids and the methodology of MD; (2) MD simulation of graphene exfoliation; (3) Nanostructural organization in acetonitrile/IL mixtures; (4) Nanostructural organization in carbon disulfide/IL mixtures; (5) Conclusions. Results

  7. A dynamic systems engineering methodology research study. Phase 2: Evaluating methodologies, tools, and techniques for applicability to NASA's systems projects

    Science.gov (United States)

    Paul, Arthur S.; Gill, Tepper L.; Maclin, Arlene P.

    1989-01-01

    A study of NASA's Systems Management Policy (SMP) concluded that the primary methodology being used by the Mission Operations and Data Systems Directorate and its subordinate, the Networks Division, is very effective. Still some unmet needs were identified. This study involved evaluating methodologies, tools, and techniques with the potential for resolving the previously identified deficiencies. Six preselected methodologies being used by other organizations with similar development problems were studied. The study revealed a wide range of significant differences in structure. Each system had some strengths but none will satisfy all of the needs of the Networks Division. Areas for improvement of the methodology being used by the Networks Division are listed with recommendations for specific action.

  8. Protocol for classical molecular dynamics simulations of nano-junctions in solution

    KAUST Repository

    Gkionis, Konstantinos

    2012-10-19

    Modeling of nanoscale electronic devices in water requires the evaluation of the transport properties averaged over the possible configurations of the solvent. They can be obtained from classical molecular dynamics for water confined in the device. A series of classical molecular dynamics simulations is performed to establish a methodology for estimating the average number of water molecules N confined between two static and semi-infinite goldelectrodes. Variations in key parameters of the simulations, as well as simulations with non-static infinite goldsurfaces of constant area and with anisotropically fluctuating cell dimensions lead to less than 1% discrepancies in the calculated N. Our approach is then applied to a carbon nanotube placed between the goldelectrodes. The atomic density profile along the axis separating the slabs shows the typical pattern of confined liquids, irrespective of the presence of the nanotube, while parallel to the slabs the nanotube perturbs the obtained profile.

  9. Unified Nonlinear Flight Dynamics and Aeroelastic Simulator Tool Project

    Data.gov (United States)

    National Aeronautics and Space Administration — ZONA Technology, Inc. (ZONA) proposes a R&D effort to develop a Unified Nonlinear Flight Dynamics and Aeroelastic Simulator (UNFDAS) Tool that will combine...

  10. The framework for simulation of dynamics of mechanical aggregates

    OpenAIRE

    Ivankov, Petr R.; Ivankov, Nikolay P.

    2007-01-01

    A framework for simulation of dynamics of mechanical aggregates has been developed. This framework enables us to build model of aggregate from models of its parts. Framework is a part of universal framework for science and engineering.

  11. Molecular Dynamics Simulations and XAFS (MD-XAFS)

    Energy Technology Data Exchange (ETDEWEB)

    Schenter, Gregory K.; Fulton, John L.

    2017-01-20

    MD-XAFS (Molecular Dynamics X-ray Adsorption Fine Structure) makes the connection between simulation techniques that generate an ensemble of molecular configurations and the direct signal observed from X-ray measurement.

  12. Dynamical simulations of strongly correlated electron materials

    Science.gov (United States)

    Kress, Joel; Barros, Kipton; Batista, Cristian; Chern, Gia-Wei; Kotliar, Gabriel

    We present a formulation of quantum molecular dynamics that includes electron correlation effects via the Gutzwiller method. Our new scheme enables the study of the dynamical behavior of atoms and molecules with strong electron interactions. The Gutzwiller approach goes beyond the conventional mean-field treatment of the intra-atomic electron repulsion and captures crucial correlation effects such as band narrowing and electron localization. We use Gutzwiller quantum molecular dynamics to investigate the Mott transition in the liquid phase of a single-band metal and uncover intriguing structural and transport properties of the atoms.

  13. 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

  14. Visual Dynamic Simulation and Optimization of Zhangjiuhe Diversion Project

    Institute of Scientific and Technical Information of China (English)

    ZHONG Denghua; LIU Jianmin; XIONG Kaizhi; FU Jinqiang

    2008-01-01

    With the aim of visualizing the real-time simulation calculation of water delivery system (WDS), a structural drawing-oriented (SDO) simulation technique was presented, and applied to Zhangjiuhe Diversion Project, which is a long-distance water delivery system constructed for drawing water from the Zhangjiuhe River to Kunming city. Taking SIMULINK software as simulating platform, the technique established a visual dynamic simulation model for the system. The simulation procedure of the system was simplified, and the efficiency of modeling was also enhanced according to the modularization and reutilization of the simulation program. Furthermore, a selfoptimization model was presented. Based on the digital simulation models, the on line controlled optimization link was added, and the input data can be continually optimized according to the feedback information of simulating output. The system was thus optimized automatically. Built upon MATLAB software, simulation optimization of the Zhangjiuhe Diversion Project was achieved, which provides a new way for the research of optimal operation of WDS.

  15. Perspective: Computer simulations of long time dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Elber, Ron [Department of Chemistry, The Institute for Computational Engineering and Sciences, University of Texas at Austin, Austin, Texas 78712 (United States)

    2016-02-14

    Atomically detailed computer simulations of complex molecular events attracted the imagination of many researchers in the field as providing comprehensive information on chemical, biological, and physical processes. However, one of the greatest limitations of these simulations is of time scales. The physical time scales accessible to straightforward simulations are too short to address many interesting and important molecular events. In the last decade significant advances were made in different directions (theory, software, and hardware) that significantly expand the capabilities and accuracies of these techniques. This perspective describes and critically examines some of these advances.

  16. Neutron Star Crust and Molecular Dynamics Simulation

    CERN Document Server

    Horowitz, C J; Schneider, A; Berry, D K

    2011-01-01

    In this book chapter we review plasma crystals in the laboratory, in the interior of white dwarf stars, and in the crust of neutron stars. We describe a molecular dynamics formalism and show results for many neutron star crust properties including phase separation upon freezing, diffusion, breaking strain, shear viscosity and dynamics response of nuclear pasta. We end with a summary and discuss open questions and challenges for the future.

  17. Methodology for Dynamic Learning Resources Discovery and Retrieval from Social Media

    DEFF Research Database (Denmark)

    Petreski, Hristijian; Tsekeridou, Sofia; Prasad, Neeli R.

    2014-01-01

    . The emergence and increased popularity of social media further contribute to these new trends of informal types of knowledge sharing and learning. Such types of online social interactions and user-generated data exchanges are felt by many as more familiar, more personal, free, friendlier, and in some cases even...... more understandable. Recognizing the impact that social media and UGC exchanges have had on creating new more engaging, more natural and more motivating ways of online learning, the paper presents a well-thought methodology for dynamically discovering content, shared within social media communities......, of significant educational value to be retrieved as learning resources in specific learning contexts....

  18. Simulating food web dynamics along a gradient: quantifying human influence.

    Directory of Open Access Journals (Sweden)

    Ferenc Jordán

    Full Text Available Realistically parameterized and dynamically simulated food-webs are useful tool to explore the importance of the functional diversity of ecosystems, and in particular relations between the dynamics of species and the whole community. We present a stochastic dynamical food web simulation for the Kelian River (Borneo. The food web was constructed for six different locations, arrayed along a gradient of increasing human perturbation (mostly resulting from gold mining activities along the river. Along the river, the relative importance of grazers, filterers and shredders decreases with increasing disturbance downstream, while predators become more dominant in governing eco-dynamics. Human activity led to increased turbidity and sedimentation which adversely impacts primary productivity. Since the main difference between the study sites was not the composition of the food webs (structure is quite similar but the strengths of interactions and the abundance of the trophic groups, a dynamical simulation approach seemed to be useful to better explain human influence. In the pristine river (study site 1, when comparing a structural version of our model with the dynamical model we found that structurally central groups such as omnivores and carnivores were not the most important ones dynamically. Instead, primary consumers such as invertebrate grazers and shredders generated a greater dynamical response. Based on the dynamically most important groups, bottom-up control is replaced by the predominant top-down control regime as distance downstream and human disturbance increased. An important finding, potentially explaining the poor structure to dynamics relationship, is that indirect effects are at least as important as direct ones during the simulations. We suggest that our approach and this simulation framework could serve systems-based conservation efforts. Quantitative indicators on the relative importance of trophic groups and the mechanistic modeling

  19. Simulating food web dynamics along a gradient: quantifying human influence.

    Science.gov (United States)

    Jordán, Ferenc; Gjata, Nerta; Mei, Shu; Yule, Catherine M

    2012-01-01

    Realistically parameterized and dynamically simulated food-webs are useful tool to explore the importance of the functional diversity of ecosystems, and in particular relations between the dynamics of species and the whole community. We present a stochastic dynamical food web simulation for the Kelian River (Borneo). The food web was constructed for six different locations, arrayed along a gradient of increasing human perturbation (mostly resulting from gold mining activities) along the river. Along the river, the relative importance of grazers, filterers and shredders decreases with increasing disturbance downstream, while predators become more dominant in governing eco-dynamics. Human activity led to increased turbidity and sedimentation which adversely impacts primary productivity. Since the main difference between the study sites was not the composition of the food webs (structure is quite similar) but the strengths of interactions and the abundance of the trophic groups, a dynamical simulation approach seemed to be useful to better explain human influence. In the pristine river (study site 1), when comparing a structural version of our model with the dynamical model we found that structurally central groups such as omnivores and carnivores were not the most important ones dynamically. Instead, primary consumers such as invertebrate grazers and shredders generated a greater dynamical response. Based on the dynamically most important groups, bottom-up control is replaced by the predominant top-down control regime as distance downstream and human disturbance increased. An important finding, potentially explaining the poor structure to dynamics relationship, is that indirect effects are at least as important as direct ones during the simulations. We suggest that our approach and this simulation framework could serve systems-based conservation efforts. Quantitative indicators on the relative importance of trophic groups and the mechanistic modeling of eco-dynamics

  20. Temperature dependence of protein hydration hydrodynamics by molecular dynamics simulations.

    Energy Technology Data Exchange (ETDEWEB)

    Lau, E Y; Krishnan, V V

    2007-07-18

    The dynamics of water molecules near the protein surface are different from those of bulk water and influence the structure and dynamics of the protein itself. To elucidate the temperature dependence hydration dynamics of water molecules, we present results from the molecular dynamic simulation of the water molecules surrounding two proteins (Carboxypeptidase inhibitor and Ovomucoid) at seven different temperatures (T=273 to 303 K, in increments of 5 K). Translational diffusion coefficients of the surface water and bulk water molecules were estimated from 2 ns molecular dynamics simulation trajectories. Temperature dependence of the estimated bulk water diffusion closely reflects the experimental values, while hydration water diffusion is retarded significantly due to the protein. Protein surface induced scaling of translational dynamics of the hydration waters is uniform over the temperature range studied, suggesting the importance protein-water interactions.

  1. Simulation of capillary flow with a dynamic contact angle

    NARCIS (Netherlands)

    van Mourik, S; Veldman, AEP; Dreyer, ME

    2005-01-01

    A number of theoretical and empirical dynamic contact angle (DCA) models have been tested in a numerical simulation of liquid reorientation in microgravity for which experimental validation data are available. It is observed that the DCA can have a large influence on liquid dynamics in microgravity.

  2. Molecular dynamics simulation of a polysorbate 80 micelle in water

    NARCIS (Netherlands)

    Amani, Amir; York, Peter; de Waard, Hans; Anwar, Jamshed

    2011-01-01

    The structure and dynamics of a single molecule of the nonionic surfactant polysorbate 80 (POE (20) sorbitan monooleate; Tween 80 (R)) as well as a micelle comprising sixty molecules of polysorbate 80 in water have been investigated by molecular dynamics simulation. In its free state in water the po

  3. Simulating market dynamics : Interactions between consumer psychology and social networks

    NARCIS (Netherlands)

    Janssen, MA; Jager, W

    2003-01-01

    Markets can show different types of dynamics, from quiet markets dominated by one or a few products, to markets with continual penetration of new and reintroduced products. in a previous article we explored the dynamics of markets from a psychological perspective using a multi-agent simulation model

  4. Effect of the Longitudinal Contact Location on Vehicle Dynamics Simulation

    NARCIS (Netherlands)

    Burgelman, N.; Li, Z.; Dollevoet, R.

    2016-01-01

    This paper investigates the effect of the calculation of the longitudinal location of a wheel rail contact point on the wheelset’s motion in a vehicle dynamic simulation. All current vehicle dynamic software programs assume that the contact between wheel and rail takes place in the vertical plane th

  5. Energy conservation in molecular dynamics simulations of classical systems

    DEFF Research Database (Denmark)

    Toxværd, Søren; Heilmann, Ole; Dyre, J. C.

    2012-01-01

    Classical Newtonian dynamics is analytic and the energy of an isolated system is conserved. The energy of such a system, obtained by the discrete “Verlet” algorithm commonly used in molecular dynamics simulations, fluctuates but is conserved in the mean. This is explained by the existence...

  6. A Process for Comparing Dynamics of Distributed Space Systems Simulations

    Science.gov (United States)

    Cures, Edwin Z.; Jackson, Albert A.; Morris, Jeffery C.

    2009-01-01

    The paper describes a process that was developed for comparing the primary orbital dynamics behavior between space systems distributed simulations. This process is used to characterize and understand the fundamental fidelities and compatibilities of the modeling of orbital dynamics between spacecraft simulations. This is required for high-latency distributed simulations such as NASA s Integrated Mission Simulation and must be understood when reporting results from simulation executions. This paper presents 10 principal comparison tests along with their rationale and examples of the results. The Integrated Mission Simulation (IMSim) (formerly know as the Distributed Space Exploration Simulation (DSES)) is a NASA research and development project focusing on the technologies and processes that are related to the collaborative simulation of complex space systems involved in the exploration of our solar system. Currently, the NASA centers that are actively participating in the IMSim project are the Ames Research Center, the Jet Propulsion Laboratory (JPL), the Johnson Space Center (JSC), the Kennedy Space Center, the Langley Research Center and the Marshall Space Flight Center. In concept, each center participating in IMSim has its own set of simulation models and environment(s). These simulation tools are used to build the various simulation products that are used for scientific investigation, engineering analysis, system design, training, planning, operations and more. Working individually, these production simulations provide important data to various NASA projects.

  7. Methodology for transient simulation of a small heliothermic central station; Metodologia para simulacao transiente de uma pequena central heliotermica

    Energy Technology Data Exchange (ETDEWEB)

    Wendel, Marcelo

    2010-08-15

    The final steps of generating electricity from concentrated solar power technologies are similar to conventional thermal processes, since steam or gas is also employed for moving turbines or pistons. The fundamental difference lies on the fact that steam or hot gas is generated by solar radiation instead of fossil fuels or nuclear heat. The cheapest electricity generated from solar energy has been achieved with large-scale power stations based on this concept. Computer simulations represent a low-cost option for the design of thermal systems. The present study aims to develop a methodology for the transient simulation of a micro-scale solar-thermal power plant (120 kWe) which should be appropriate in terms of accuracy and computational effort. The facility considered can optionally operate as a cogeneration plant producing electric power as well as chilled water. Solar radiation is collected by parabolic troughs, electricity is generated by an organic Rankine cycle and chilled water is produced by an absorption cooling cycle. The organic Rankine cycle is of interest because it allows for a plant with relatively simple structure and automated operation. The simulation methodology proposed in this study is implemented in TRNSYS with new components (TYPEs) developed for the solar field and thermal cycles. The parabolic trough field component is based on an experimental efficiency curve of the solar collector. In the case of the Rankine and absorption cycles, the components are based on performance polynomials generated with EES from detailed thermodynamic models, which are calibrated with performance data from manufacturers. Distinct plant configurations are considered. An optimization algorithm is used for searching the best operating point in each case. Results are presented for the following Brazilian sites: Fortaleza, Petrolina and Bom Jesus da Lapa. The latter offers the highest global plant performance. An analysis about the influence of the thermal storage on

  8. N-body simulations in modified Newtonian dynamics

    Science.gov (United States)

    Nipoti, C.; Londrillo, P.; Ciotti, L.

    2011-01-01

    We describe some results obtained with N-MODY, a code for N-body simulations of collisionless stellar systems in modified Newtonian dynamics (MOND). We found that a few fundamental dynamical processes are profoundly different in MOND and in Newtonian gravity with dark matter. In particular, violent relaxation, phase mixing and galaxy merging take significantly longer in MOND than in Newtonian gravity, while dynamical friction is more effective in a MOND system than in an equivalent Newtonian system with dark matter.

  9. 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

  10. Rotational Brownian Dynamics simulations of clathrin cage formation

    NARCIS (Netherlands)

    Ilie, I.M.; Otter, den W.K.; Briels, W.J.

    2014-01-01

    The self-assembly of nearly rigid proteins into ordered aggregates is well suited for modeling by the patchy particle approach. Patchy particles are traditionally simulated using Monte Carlo methods, to study the phase diagram, while Brownian Dynamics simulations would reveal insights into the assem

  11. Rotational Brownian Dynamics simulations of clathrin cage formation

    NARCIS (Netherlands)

    Ilie, Ioana Mariuca; den Otter, Wouter K.; Briels, Willem J.

    2014-01-01

    The self-assembly of nearly rigid proteins into ordered aggregates is well suited for modeling by the patchy particle approach. Patchy particles are traditionally simulated using Monte Carlo methods, to study the phase diagram, while Brownian Dynamics simulations would reveal insights into the

  12. Determining Equilibrium Constants for Dimerization Reactions from Molecular Dynamics Simulations

    NARCIS (Netherlands)

    De Jong, Djurre H.; Schafer, Lars V.; De Vries, Alex H.; Marrink, Siewert J.; Berendsen, Herman J. C.; Grubmueller, Helmut

    2011-01-01

    With today's available computer power, free energy calculations from equilibrium molecular dynamics simulations "via counting" become feasible for an increasing number of reactions. An example is the dimerization reaction of transmembrane alpha-helices. If an extended simulation of the two helices c

  13. The use of system dynamics for EROI simulation

    DEFF Research Database (Denmark)

    Atlason, Reynir Smari

    to construct a systems dynamics model to represent a geothermal power plant and calculate the EROI3,i. The benefits of such models are their simplicity, and simulation power. The system simulated is adapted from Atlason et al. (2013) where the EROI for the Nesjavellir geothermal power plant was calculated...

  14. Modeling Customer Loyalty by System Dynamics Methodology (Case Study: Internet Service Provider Company

    Directory of Open Access Journals (Sweden)

    Alireza Bafandeh Zendeh

    2016-03-01

    Full Text Available Due to the complexity of the customer loyalty, we tried to provide a conceptual model to explain it in an Internet service provider company with system dynamics approach. To do so, the customer’s loyalty for statistical population was analyzed according to Sterman’s modeling methodology. First of all the reference modes (historical behavior of customer loyalty was evaluated. Then dynamic hypotheses was developed by utilizing causal - loop diagrams and stock-flow maps, based on theoretical literature. In third stage, initial conditions of variables, parameters, and mathematical functions between them were estimated. The model was tested, finally advertising, quality of services improvement and continuing the current situation scenarios were evaluated. Results showed improving the quality of service scenario is more effectiveness in compare to others

  15. Fluid dynamics theory, computation, and numerical simulation

    CERN Document Server

    Pozrikidis, C

    2017-01-01

    This book provides an accessible introduction to the basic theory of fluid mechanics and computational fluid dynamics (CFD) from a modern perspective that unifies theory and numerical computation. Methods of scientific computing are introduced alongside with theoretical analysis and MATLAB® codes are presented and discussed for a broad range of topics: from interfacial shapes in hydrostatics, to vortex dynamics, to viscous flow, to turbulent flow, to panel methods for flow past airfoils. The third edition includes new topics, additional examples, solved and unsolved problems, and revised images. It adds more computational algorithms and MATLAB programs. It also incorporates discussion of the latest version of the fluid dynamics software library FDLIB, which is freely available online. FDLIB offers an extensive range of computer codes that demonstrate the implementation of elementary and advanced algorithms and provide an invaluable resource for research, teaching, classroom instruction, and self-study. This ...

  16. Generator dynamics in aeroelastic analysis and simulations

    DEFF Research Database (Denmark)

    Larsen, Torben J.; Hansen, Morten Hartvig; Iov, F.

    2003-01-01

    This report contains a description of a dynamic model for a doubly-fed induction generator. The model has physical input parameters (voltage, resistance, reactance etc.) and can be used to calculate rotor and stator currents, hence active and reactivepower. A perturbation method has been used...... to reduce the original generator model equations to a set of equations which can be solved with the same time steps as a typical aeroelastic code. The method is used to separate the fast transients of the modelfrom the slow variations and deduce a reduced order expression for the slow part. Dynamic effects...

  17. 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.

  18. 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.

  19. An attempt toward the generalized Langevin dynamics simulation

    Directory of Open Access Journals (Sweden)

    B.Kim

    2008-03-01

    Full Text Available An attempt to generalize the Langevin dynamics simulation method is presented based on the generalized Langevin theory of liquids, in which the dynamics of both solute and solvent is treated by the generalized Langevin equations, but the integration of the equation of motion of solute is made in the manner similar to the ordinary molecular dynamics simulation with discretized time steps along a trajectory. A preliminary result is derived based on an assumption of the uniform solvent density. The result is regarded to be a microscopic generalization of the phenomenological Langevin theory for the harmonic oscillator immersed in a continuum solvent developed by Wang and Uhlenbeck.

  20. A proposed methodology for computational fluid dynamics code verification, calibration, and validation

    Science.gov (United States)

    Aeschliman, D. P.; Oberkampf, W. L.; Blottner, F. G.

    Verification, calibration, and validation (VCV) of Computational Fluid Dynamics (CFD) codes is an essential element of the code development process. The exact manner in which code VCV activities are planned and conducted, however, is critically important. It is suggested that the way in which code validation, in particular, is often conducted--by comparison to published experimental data obtained for other purposes--is in general difficult and unsatisfactory, and that a different approach is required. This paper describes a proposed methodology for CFD code VCV that meets the technical requirements and is philosophically consistent with code development needs. The proposed methodology stresses teamwork and cooperation between code developers and experimentalists throughout the VCV process, and takes advantage of certain synergisms between CFD and experiment. A novel approach to uncertainty analysis is described which can both distinguish between and quantify various types of experimental error, and whose attributes are used to help define an appropriate experimental design for code VCV experiments. The methodology is demonstrated with an example of laminar, hypersonic, near perfect gas, 3-dimensional flow over a sliced sphere/cone of varying geometrical complexity.

  1. Modular simulation of reefer container dynamics

    DEFF Research Database (Denmark)

    Sørensen, Kresten Kjær; Nielsen, Jens Frederik Dalsgaard; Stoustrup, Jakob

    2014-01-01

    The amount of food transported long distances in reefer containers is constantly increasing and so is the cost per mile because of rising fuel prices. One way to reduce the cost is to minimize the energy consumed by reefer containers through a better controller but in order to achieve this a fast...... and flexible simulation model is needed for controller development. The simulation model may also be used for developing fault diagnosis methods for the reefer container and thereby further lowering costs by reducing the amount of functioning spare parts that is replaced and by providing early warning...... that ensures numerical stability and that the error is bounded using a minimum of calculations. The reefer container model is simulated using both ode15s and the proposed method both in multi-rate and monolithic configurations. The results are analyzed and compared with respect to speed and accuracy....

  2. 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

  3. Probing Cellular Dynamics with Mesoscopic Simulations

    DEFF Research Database (Denmark)

    Shillcock, Julian C.

    2010-01-01

    . But these models struggle to represent processes that are localized in space and time or involve the transport of material through a crowded environment. A novel class of mesoscopic simulation techniques are now able to span length and time scales from nanometers to microns for hundreds of microseconds, and may......-based simulation techniques cannot capture such a broad range. Consequently, at long length scales, models have often been of the Mass Action variety, in which molecular constituents are represented by density fields that vary continuously in space and time, rather than involving discrete molecules...

  4. Simulation of dynamic behavior in bubbling fluidization

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    Both the behavior of bubbles in the distributor with several orifices and the sensitive dependence of bubbling fluidization on initial condition have been simulated by particle-motion-resolved discrete model in which the gas flow is obtained by solving the Navier-Stokes equation including two-phase interaction, and the motion of solid phase is obtained by decomposing the motion of each particle into collision process and suspension process. Compared with the pseudo-fluid models and previous discrete models, this model is authentic and can be widely used for simulating bubbling fluidization.

  5. Topology in dynamical lattice QCD simulations

    Energy Technology Data Exchange (ETDEWEB)

    Gruber, Florian

    2012-08-20

    Lattice simulations of Quantum Chromodynamics (QCD), the quantum field theory which describes the interaction between quarks and gluons, have reached a point were contact to experimental data can be made. The underlying mechanisms, like chiral symmetry breaking or the confinement of quarks, are however still not understood. This thesis focuses on topological structures in the QCD vacuum. Those are not only mathematically interesting but also closely related to chiral symmetry and confinement. We consider methods to identify these objects in lattice QCD simulations. Based on this, we explore the structures resulting from different discretizations and investigate the effect of a very strong electromagnetic field on the QCD vacuum.

  6. Computer simulation of multiple dynamic photorefractive gratings

    DEFF Research Database (Denmark)

    Buchhave, Preben

    1998-01-01

    The benefits of a direct visualization of space-charge grating buildup are described. The visualization is carried out by a simple repetitive computer program, which simulates the basic processes in the band-transport model and displays the result graphically or in the form of numerical data. The....... The simulation sheds light on issues that are not amenable to analytical solutions, such as the spectral content of the wave forms, cross talk in three-beam interaction, and the range of applications of the band-transport model. (C) 1998 Optical Society of America....

  7. Ensemble simulations with discrete classical dynamics

    DEFF Research Database (Denmark)

    Toxværd, Søren

    2013-01-01

    For discrete classical Molecular dynamics (MD) obtained by the "Verlet" algorithm (VA) with the time increment $h$ there exist a shadow Hamiltonian $\\tilde{H}$ with energy $\\tilde{E}(h)$, for which the discrete particle positions lie on the analytic trajectories for $\\tilde{H}$. $\\tilde...

  8. NVU dynamics. III. Simulating molecules at constant potential energy

    DEFF Research Database (Denmark)

    Ingebrigtsen, Trond; Dyre, J. C.

    2012-01-01

    This is the final paper in a series that introduces geodesic molecular dynamics at constant potential energy. This dynamics is entitled NVU dynamics in analogy to standard energy-conserving Newtonian NVE dynamics. In the first two papers [T. S. Ingebrigtsen, S. Toxvaerd, O. J. Heilmann, T. B....... In this paper, the NVU algorithm for atomic systems is extended to be able to simulate the geodesic motion of molecules at constant potential energy. We derive an algorithm for simulating rigid bonds and test this algorithm on three different systems: an asymmetric dumbbell model, Lewis-Wahnström o......-terphenyl (OTP) and rigid SPC/E water. The rigid bonds introduce additional constraints beyond that of constant potential energy for atomic systems. The rigid-bond NVU algorithm conserves potential energy, bond lengths, and step length for indefinitely long runs. The quantities probed in simulations give results...

  9. Approximation of quantum observables by molecular dynamics simulations

    KAUST Repository

    Sandberg, Mattias

    2016-01-06

    In this talk I will discuss how to estimate the uncertainty in molecular dynamics simulations. Molecular dynamics is a computational method to study molecular systems in materials science, chemistry, and molecular biology. The wide popularity of molecular dynamics simulations relies on the fact that in many cases it agrees very well with experiments. If we however want the simulation to predict something that has no comparing experiment, we need a mathematical estimate of the accuracy of the computation. In the case of molecular systems with few particles, such studies are made by directly solving the Schrodinger equation. In this talk I will discuss theoretical results on the accuracy between quantum mechanics and molecular dynamics, to be used for systems that are too large to be handled computationally by the Schrodinger equation.

  10. Cointegration methodology for psychological researchers: An introduction to the analysis of dynamic process systems.

    Science.gov (United States)

    Stroe-Kunold, Esther; Gruber, Antje; Stadnytska, Tetiana; Werner, Joachim; Brosig, Burkhard

    2012-11-01

    Longitudinal data analysis focused on internal characteristics of a single time series has attracted increasing interest among psychologists. The systemic psychological perspective suggests, however, that many long-term phenomena are mutually interconnected, forming a dynamic system. Hence, only multivariate methods can handle such human dynamics appropriately. Unlike the majority of time series methodologies, the cointegration approach allows interdependencies of integrated (i.e., extremely unstable) processes to be modelled. This advantage results from the fact that cointegrated series are connected by stationary long-run equilibrium relationships. Vector error-correction models are frequently used representations of cointegrated systems. They capture both this equilibrium and compensation mechanisms in the case of short-term deviations due to developmental changes. Thus, the past disequilibrium serves as explanatory variable in the dynamic behaviour of current variables. Employing empirical data from cognitive psychology, psychosomatics, and marital interaction research, this paper describes how to apply cointegration methods to dynamic process systems and how to interpret the parameters under investigation from a psychological perspective.

  11. The Design of Cognitive Social Simulation Framework using Statistical Methodology in the Domain of Academic Science

    Directory of Open Access Journals (Sweden)

    R. Sivakumar

    2013-05-01

    Full Text Available Modeling the behavior of the cognitive architecture in the context of social simulation using statistical methodologies is currently a growing research area. Normally, a cognitive architecture for an intelligent agent involves artificial computational process which exemplifies theories of cognition in computer algorithms under the consideration of state space. More specifically, for such cognitive system with large state space the problem like large tables and data sparsity are faced. Hence in this paper, we have proposed a method using a value iterative approach based on Q-learning algorithm, with function approximation technique to handle the cognitive systems with large state space. From the experimental results in the application domain of academic science it has been verified that the proposed approach has better performance compared to its existing approaches.

  12. Application of the Simulation Based Reliability Analysis on the LBB methodology

    Directory of Open Access Journals (Sweden)

    Pečínka L.

    2008-11-01

    Full Text Available Guidelines on how to demonstrate the existence of Leak Before Break (LBB have been developed in many western countries. These guidelines, partly based on NUREG/CR-6765, define the steps that should be fulfilled to get a conservative assessment of LBB acceptability. As a complement and also to help identify the key parameters that influence the resulting leakage and failure probabilities, the application of Simulation Based Reliability Analysis is under development. The used methodology will be demonstrated on the assessment of through wall leakage crack stability according R6 method. R6 is a known engineering assessment procedure for the evaluation of the integrity of the flawed structure. Influence of thermal ageing and seismic event has been elaborate.

  13. Numerical Simulation Study on the Scientific and Methodological Aspects of the Brazilian Proposal

    Institute of Scientific and Technical Information of China (English)

    HU Guoquan; DAI Xiaosu; Greg BODEKER; Andy REISINGER

    2005-01-01

    In this paper, by using a simple climate model (SCM), a numerical simulation study has been conducted on the scientific and methodological aspects of Brazilian Proposal. First the initial check of simple climate model has been done, then we do some sensitivity studies on timeframes (attribution start and end dates,and evaluation date), and three attribution methods (marginal attribution method, proportional attribution method, and time-sliced attribution method), at last we get the main conclusions as follows: The simple climate model can represent the results of more complex climate model (e.g., HadCM3), and it is thus used to study the scientific and methodological aspects of the Brazilian Proposal. Because of the limited knowledge of science and data, although attributing a part of temperature increase to different GHG (greenhouse gas)emission source, there is considerable temperature increase unattributed to regional emissions. Therefore it is uncertain to make Brazilian Proposal as the method for the responsibility share of future GHG decrease emission. The choices of different timeframes (attribution start and end dates, and evaluation date)and future emission SRES (Special Report on Emission Scenarios) make great influence on the regional contributions to global climate changes, but different attribution methods have only a little influence.

  14. Integral methodology simulation support for the improvement of production systems job shop. Metalworking applications in SMES

    Directory of Open Access Journals (Sweden)

    Jaime Alberto Giraldo García

    2010-05-01

    Full Text Available Metalworking companies represent one of the strategic sectors in the regional economy of the Caldas department in Colombia; in fact, this sector is involved in 31% of the department’s industrial establishments and 29% of industrial employment according to DANE (Colombian State Statistical Department statistical data from 2005. The sector also exports to Andean countries. However, preliminary studies conducted with 57% of the entrepreneurs from this sector (excluding micro companies and family businesses have revealed serious structural (technology, processing, installations and infrastructure weaknesses (production planning, quality systems in these organisations’ production systems. It is hoped that this paper will lead to disseminating the results amongst the academic community of implementing a comprehensive methodology for improving the production system of a pilot company from this particular sector. An experimental framework for improving the levels reached by the system regarding such priorities is proposed following universally accepted methodology in discrete simulation studies; it proposes using sequential bifurcation, factorial design and response surface experimentation based on defining and weighting the competing priorities which the company should achieve. The improvements in the pilot company’s production system priorities are presented in terms of an effectiveness index (EI which rose from 1.84 to 2.46 by the end of the study.

  15. Molecular Dynamics Simulation of Amyloid Beta Dimer Formation

    CERN Document Server

    Urbanc, B; Ding, F; Sammond, D; Khare, S; Buldyrev, S V; Stanley, H E; Dokholyan, N V

    2004-01-01

    Recent experiments with amyloid-beta (Abeta) peptide suggest that formation of toxic oligomers may be an important contribution to the onset of Alzheimer's disease. The toxicity of Abeta oligomers depends on their structure, which is governed by assembly dynamics. Due to limitations of current experimental techniques, a detailed knowledge of oligomer structure at the atomic level is missing. We introduce a molecular dynamics approach to study Abeta dimer formation: (1) we use discrete molecular dynamics simulations of a coarse-grained model to identify a variety of dimer conformations, and (2) we employ all-atom molecular mechanics simulations to estimate the thermodynamic stability of all dimer conformations. Our simulations of a coarse-grained Abeta peptide model predicts ten different planar beta-strand dimer conformations. We then estimate the free energies of all dimer conformations in all-atom molecular mechanics simulations with explicit water. We compare the free energies of Abeta(1-42) and Abeta(1-40...

  16. Simulations of Energetic Particles Interacting with Dynamical Magnetic Turbulence

    Science.gov (United States)

    Hussein, M.; Shalchi, A.

    2016-02-01

    We explore the transport of energetic particles in interplanetary space by using test-particle simulations. In previous work such simulations have been performed by using either magnetostatic turbulence or undamped propagating plasma waves. In the current paper we simulate for the first time particle transport in dynamical turbulence. To do so we employ two models, namely the damping model of dynamical turbulence and the random sweeping model. We compute parallel and perpendicular diffusion coefficients and compare our numerical findings with solar wind observations. We show that good agreement can be found between simulations and the Palmer consensus range for both dynamical turbulence models if the ratio of turbulent magnetic field and mean field is δB/B0 = 0.5.

  17. Disaggregation of remotely sensed land surface temperature: A new dynamic methodology

    Science.gov (United States)

    Zhan, Wenfeng; Huang, Fan; Quan, Jinling; Zhu, Xiaolin; Gao, Lun; Zhou, Ji; Ju, Weimin

    2016-09-01

    The trade-off between the spatial and temporal resolutions of satellite-derived land surface temperature (LST) gives birth to disaggregation of LST (DLST). However, the concurrent enhancement of the spatiotemporal resolutions of LST remains difficult, and many studies disregard the conservation of thermal radiance between predisaggregated and postdisaggregated LSTs. Here we propose a new dynamic methodology to enhance concurrently the spatiotemporal resolutions of satellite-derived LSTs. This methodology conducts DLST by the controlling parameters of the temperature cycle models, i.e., the diurnal temperature cycle (DTC) model and annual temperature cycle (ATC) model, rather than directly by the LST. To achieve the conservation of thermal radiance between predisaggregated and postdisaggregated LSTs, herein we incorporate a modulation procedure that adds temporal thermal details to coarse resolution LSTs rather than straightforwardly transforms fine-resolution scaling factors into LSTs. Indirect validations at the same resolution show that the mean absolute error (MAE) between the predicted and reference LSTs is around 1.0 K during a DTC; the associated MAE is around 2.0 K during an ATC, but this relatively lower accuracy is due more to the uncertainty of the ATC model. The upscaling validations indicate that the MAE is around 1.0 K and the normalized mean absolute error is around 0.3. Comparisons between the DTC- and ATC-based DLST illustrate that the former retains a higher accuracy, but the latter holds a higher flexibility on days when background low-resolution LSTs are unavailable. This methodology alters the static DLST into a dynamic way, and it is able to provide temporally continuous fine-resolution LSTs; it will also promote the design of DLST methods for the generation of high-quality LSTs.

  18. Dynamic Process Simulation for Analysis and Design.

    Science.gov (United States)

    Nuttall, Herbert E., Jr.; Himmelblau, David M.

    A computer program for the simulation of complex continuous process in real-time in an interactive mode is described. The program is user oriented, flexible, and provides both numerical and graphic output. The program has been used in classroom teaching and computer aided design. Typical input and output are illustrated for a sample problem to…

  19. New ways to boost molecular dynamics simulations

    NARCIS (Netherlands)

    Krieger, E.; Vriend, G.

    2015-01-01

    We describe a set of algorithms that allow to simulate dihydrofolate reductase (DHFR, a common benchmark) with the AMBER all-atom force field at 160 nanoseconds/day on a single Intel Core i7 5960X CPU (no graphics processing unit (GPU), 23,786 atoms, particle mesh Ewald (PME), 8.0 A cutoff, correct

  20. Classical trajectory simulations of post-transition state dynamics

    Science.gov (United States)

    Lourderaj, Upakarasamy; Park, Kyoyeon; Hase, William L.

    Classical chemical dynamics simulations of post-transition state dynamics are reviewed. Most of the simulations involve direct dynamics for which the potential energy and gradient are obtained directly from an electronic structure theory. The chemical reaction attributes and chemical systems presented are product energy partitioning for Cl- ··· CH3Br → ClCH3 + Br- and C2H5F → C2H4 + HF dissociation, non-RRKM dynamics for cyclopropane stereomutation and the Cl- ··· CH3Cl complexes mediating the Cl- + CH3Cl SN2 nucleophilic substitution reaction, and non-IRC dynamics for the OH- + CH3F and F- + CH3OOH chemical reactions. These studies illustrate the important role of chemical dynamics simulations in understanding atomic-level reaction dynamics and interpreting experiments. They also show that widely used paradigms and model theories for interpreting reaction kinetics and dynamics are often inaccurate and are not applicable.

  1. Dynamical Transition of Myoglobin and Cu/Zn Superoxide Dismutase Revealed by Molecular Dynamics Simulation

    Institute of Scientific and Technical Information of China (English)

    张莉莉; 张建华; 周林祥

    2002-01-01

    We have carried out parallel molecular dynamics simulations of solvated and non-solvated myoglobin and solvated Cu/Zn superoxide dismutase at different temperatures. By analysis of several methods, the simulations reproduce the quasielastic neutron scattering experimental results. Below 200 K these two proteins behave as harmonic solids with essentially only vibrational motion, while above this temperature, there is a striking dynamic transition into anharmonic motion. Moreover, the simulations further show that water molecules play an important role for this dynamical transition. There is no such sharp dynamical transition in non-solvated proteins and the higher the solvate density is, the steeper at transition point the curve of mean square displacement versus temperature will be. The simulations also display that the dynamical transition is a general property for globular protein and this transition temperature is a demarcation of enzyme activity.

  2. Parametrizing linear generalized Langevin dynamics from explicit molecular dynamics simulations

    CERN Document Server

    Gottwald, Fabian; Ivanov, Sergei D; Kühn, Oliver

    2015-01-01

    Fundamental understanding of complex dynamics in many-particle systems on the atomistic level is of utmost importance. Often the systems of interest are of macroscopic size but can be partitioned into few important degrees of freedom which are treated most accurately and others which constitute a thermal bath. Particular attention in this respect attracts the linear generalized Langevin equation (GLE), which can be rigorously derived by means of a linear projection (LP) technique. Within this framework a complicated interaction with the bath can be reduced to a single memory kernel. This memory kernel in turn is parametrized for a particular system studied, usually by means of time-domain methods based on explicit molecular dynamics data. Here we discuss that this task is most naturally achieved in frequency domain and develop a Fourier-based parametrization method that outperforms its time-domain analogues. Very surprisingly, the widely used rigid bond method turns out to be inappropriate in general. Importa...

  3. GRIFFIN: A versatile methodology for optimization of protein-lipid interfaces for membrane protein simulations.

    Science.gov (United States)

    Staritzbichler, René; Anselmi, Claudio; Forrest, Lucy R; Faraldo-Gómez, José D

    2011-04-12

    As new atomic structures of membrane proteins are resolved, they reveal increasingly complex transmembrane topologies, and highly irregular surfaces with crevices and pores. In many cases, specific interactions formed with the lipid membrane are functionally crucial, as is the overall lipid composition. Compounded with increasing protein size, these characteristics pose a challenge for the construction of simulation models of membrane proteins in lipid environments; clearly, that these models are sufficiently realistic bears upon the reliability of simulation-based studies of these systems. Here, we introduce GRIFFIN, which uses a versatile framework to automate and improve a widely-used membrane-embedding protocol. Initially, GRIFFIN carves out lipid and water molecules from a volume equivalent to that of the protein, so as to conserve the system density. In the subsequent optimization phase GRIFFIN adds an implicit grid-based protein force-field to a molecular dynamics simulation of the pre-carved membrane. In this force-field, atoms inside the implicit protein volume experience an outward force that will expel them from that volume, whereas those outside are subject to electrostatic and van-der-Waals interactions with the implicit protein. At each step of the simulation, these forces are updated by GRIFFIN and combined with the intermolecular forces of the explicit lipid-water system. This procedure enables the construction of realistic and reproducible starting configurations of the protein-membrane interface within a reasonable timeframe and with minimal intervention. GRIFFIN is a standalone tool designed to work alongside any existing molecular dynamics package, such as NAMD or GROMACS.

  4. Stereochemical errors and their implications for molecular dynamics simulations

    Directory of Open Access Journals (Sweden)

    Freddolino Peter L

    2011-05-01

    Full Text Available Abstract Background Biological molecules are often asymmetric with respect to stereochemistry, and correct stereochemistry is essential to their function. Molecular dynamics simulations of biomolecules have increasingly become an integral part of biophysical research. However, stereochemical errors in biomolecular structures can have a dramatic impact on the results of simulations. Results Here we illustrate the effects that chirality and peptide bond configuration flips may have on the secondary structure of proteins throughout a simulation. We also analyze the most common sources of stereochemical errors in biomolecular structures and present software tools to identify, correct, and prevent stereochemical errors in molecular dynamics simulations of biomolecules. Conclusions Use of the tools presented here should become a standard step in the preparation of biomolecular simulations and in the generation of predicted structural models for proteins and nucleic acids.

  5. Fast simulation of Brownian dynamics in a crowded environment

    CERN Document Server

    Smith, Stephen

    2016-01-01

    Brownian dynamics simulations are an increasingly popular tool for understanding spatially-distributed biochemical reaction systems. Recent improvements in our understanding of the cellular environment show that volume exclusion effects are fundamental to reaction networks inside cells. These systems are frequently studied by incorporating inert hard spheres (crowders) into three-dimensional Brownian dynamics simulations, however these methods are extremely slow owing to the sheer number of possible collisions between particles. Here we propose a rigorous "crowder-free" method to dramatically increase simulation speed for crowded biochemical reaction systems by eliminating the need to explicitly simulate the crowders. We consider both the case where the reactive particles are point particles, and where they themselves occupy a volume. We use simulations of simple chemical reaction networks to confirm that our simplification is just as accurate as the original algorithm, and that it corresponds to a large spee...

  6. Strong Analog Classical Simulation of Coherent Quantum Dynamics

    Science.gov (United States)

    Wang, Dong-Sheng

    2017-02-01

    A strong analog classical simulation of general quantum evolution is proposed, which serves as a novel scheme in quantum computation and simulation. The scheme employs the approach of geometric quantum mechanics and quantum informational technique of quantum tomography, which applies broadly to cases of mixed states, nonunitary evolution, and infinite dimensional systems. The simulation provides an intriguing classical picture to probe quantum phenomena, namely, a coherent quantum dynamics can be viewed as a globally constrained classical Hamiltonian dynamics of a collection of coupled particles or strings. Efficiency analysis reveals a fundamental difference between the locality in real space and locality in Hilbert space, the latter enables efficient strong analog classical simulations. Examples are also studied to highlight the differences and gaps among various simulation methods. Funding support from NSERC of Canada and a research fellowship at Department of Physics and Astronomy, University of British Columbia are acknowledged

  7. A Model-Based Systems Engineering Methodology for Employing Architecture In System Analysis: Developing Simulation Models Using Systems Modeling Language Products to Link Architecture and Analysis

    Science.gov (United States)

    2016-06-01

    ENGINEERING METHODOLOGY FOR EMPLOYING ARCHITECTURE IN SYSTEM ANALYSIS: DEVELOPING SIMULATION MODELS USING SYSTEMS MODELING LANGUAGE PRODUCTS TO LINK... ENGINEERING METHODOLOGY FOR EMPLOYING ARCHITECTURE IN SYSTEM ANALYSIS: DEVELOPING SIMULATION MODELS USING SYSTEMS MODELING LANGUAGE PRODUCTS TO LINK...to model-based systems engineering (MBSE) by formally defining an MBSE methodology for employing architecture in system analysis (MEASA) that presents

  8. Methodology to determine failure characteristics of planar soft tissues using a dynamic tensile test.

    Science.gov (United States)

    Jacquemoud, C; Bruyere-Garnier, K; Coret, M

    2007-01-01

    Predicting the injury risk in automotive collisions requires accurate knowledge of human tissues, more particularly their mechanical properties under dynamic loadings. The present methodology aims to determine the failure characteristics of planar soft tissues such as skin, hollow organs and large vessel walls. This consists of a dynamic tensile test, which implies high-testing velocities close to those in automotive collisions. To proceed, I-shaped tissue samples are subjected to dynamic tensile tests using a customized tensile device based on the drop test principle. Data acquisition has especially been adapted to heterogeneous and soft biological tissues given that standard measurement systems (considered to be global) have been completed with a non-contact and full-field strain measurement (considered to be local). This local measurement technique, called the Image Correlation Method (ICM) provides an accurate strain analysis by revealing strain concentrations and avoids damaging the tissue. The methodology has first been applied to human forehead skin and can be further expanded to other planar soft tissues. The failure characteristics for the skin in terms of ultimate stress are 3 MPa +/- 1.5 MPa. The ultimate global longitudinal strains are equal to 9.5%+/-1.9% (Green-Lagrange strain), which contrasts with the ultimate local longitudinal strain values of 24.0%+/-5.3% (Green-Lagrange strain). This difference is a consequence of the tissue heterogeneity, clearly illustrated by the heterogeneous distribution of the local strain field. All data will assist in developing the tissue constitutive law that will be implemented in finite element models.

  9. Molecular dynamics simulation of propagating cracks

    Science.gov (United States)

    Mullins, M.

    1982-01-01

    Steady state crack propagation is investigated numerically using a model consisting of 236 free atoms in two (010) planes of bcc alpha iron. The continuum region is modeled using the finite element method with 175 nodes and 288 elements. The model shows clear (010) plane fracture to the edge of the discrete region at moderate loads. Analysis of the results obtained indicates that models of this type can provide realistic simulation of steady state crack propagation.

  10. Gas dynamics for accretion disk simulations

    Science.gov (United States)

    Whitehurst, R.

    1994-01-01

    The behavior of accretion disks can largely be understood in terms of the basic physical processes of mass, energy, and momentum conservation. Despite this, detailed modeling of these systems using modern computational techniques is challenging and controversial. Disturbing differences exist between methods used widely in astrophysics, namely Eulerian finite-difference techniques and particle codes such as SPH. Therefore neither technique is fully satisfactory for accretion disk simulations. This paper describes a new fully Lagrangian method designed to resolve these difficulties.

  11. Computer Simulation of Turbulent Reactive Gas Dynamics

    Directory of Open Access Journals (Sweden)

    Bjørn H. Hjertager

    1984-10-01

    Full Text Available A simulation procedure capable of handling transient compressible flows involving combustion is presented. The method uses the velocity components and pressure as primary flow variables. The differential equations governing the flow are discretized by integration over control volumes. The integration is performed by application of up-wind differencing in a staggered grid system. The solution procedure is an extension of the SIMPLE-algorithm accounting for compressibility effects.

  12. Molecular dynamics simulation of propagating cracks

    Science.gov (United States)

    Mullins, M.

    1982-01-01

    Steady state crack propagation is investigated numerically using a model consisting of 236 free atoms in two (010) planes of bcc alpha iron. The continuum region is modeled using the finite element method with 175 nodes and 288 elements. The model shows clear (010) plane fracture to the edge of the discrete region at moderate loads. Analysis of the results obtained indicates that models of this type can provide realistic simulation of steady state crack propagation.

  13. 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.

  14. 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.

  15. Molecular dynamics simulation of Ni3Al melting

    Institute of Scientific and Technical Information of China (English)

    Rongshan Wang; Huaiyu Hou; Xiaodong Ni; Guoliang Chen

    2008-01-01

    With the Voter-Chert version of embedded-atom model (EAM) potential and molecular dynamics, the melting of Ni3A1 alloy was simulated by one-phase (conventional) and two-phase approaches. It is shown that the simulated melting point is dependent on the potential and the simulation method. The structures of the melts obtained by different simulation methods were analyzed by the pair correlation function, the coordination number, and the distribution of atom pair type (indexed by the Honeycutt-Andersen pair analysis technique). The results show that the structures are very similar.

  16. Molecular Dynamics Simulation of Glass Transition Behavior of Polyimide Ensemble

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    The effect of chromophores to the glass transition temperature of polyimide ensemble has been investigated by means of molecular dynamics simulation in conjunction with barrier analysis. Simulated Tg results indicated a good agreement with experimental value. This study showed the MD simulation could estimate the effect of chromophores to the Tg of polyimide ensemble conveniently and an estimation approach method had a surprising deviation of Tg from experiment. At the same time, a polyimide structure with higher barrier energy was designed and validated by MD simulation.

  17. Insights from molecular dynamics simulations for computational protein design.

    Science.gov (United States)

    Childers, Matthew Carter; Daggett, Valerie

    2017-02-01

    A grand challenge in the field of structural biology is to design and engineer proteins that exhibit targeted functions. Although much success on this front has been achieved, design success rates remain low, an ever-present reminder of our limited understanding of the relationship between amino acid sequences and the structures they adopt. In addition to experimental techniques and rational design strategies, computational methods have been employed to aid in the design and engineering of proteins. Molecular dynamics (MD) is one such method that simulates the motions of proteins according to classical dynamics. Here, we review how insights into protein dynamics derived from MD simulations have influenced the design of proteins. One of the greatest strengths of MD is its capacity to reveal information beyond what is available in the static structures deposited in the Protein Data Bank. In this regard simulations can be used to directly guide protein design by providing atomistic details of the dynamic molecular interactions contributing to protein stability and function. MD simulations can also be used as a virtual screening tool to rank, select, identify, and assess potential designs. MD is uniquely poised to inform protein design efforts where the application requires realistic models of protein dynamics and atomic level descriptions of the relationship between dynamics and function. Here, we review cases where MD simulations was used to modulate protein stability and protein function by providing information regarding the conformation(s), conformational transitions, interactions, and dynamics that govern stability and function. In addition, we discuss cases where conformations from protein folding/unfolding simulations have been exploited for protein design, yielding novel outcomes that could not be obtained from static structures.

  18. 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.

  19. Dynamic computer simulations of electrophoresis: three decades of active research.

    Science.gov (United States)

    Thormann, Wolfgang; Caslavska, Jitka; Breadmore, Michael C; Mosher, Richard A

    2009-06-01

    Dynamic models for electrophoresis are based upon model equations derived from the transport concepts in solution together with user-inputted conditions. They are able to predict theoretically the movement of ions and are as such the most versatile tool to explore the fundamentals of electrokinetic separations. Since its inception three decades ago, the state of dynamic computer simulation software and its use has progressed significantly and Electrophoresis played a pivotal role in that endeavor as a large proportion of the fundamental and application papers were published in this periodical. Software is available that simulates all basic electrophoretic systems, including moving boundary electrophoresis, zone electrophoresis, ITP, IEF and EKC, and their combinations under almost exactly the same conditions used in the laboratory. This has been employed to show the detailed mechanisms of many of the fundamental phenomena that occur in electrophoretic separations. Dynamic electrophoretic simulations are relevant for separations on any scale and instrumental format, including free-fluid preparative, gel, capillary and chip electrophoresis. This review includes a historical overview, a survey of current simulators, simulation examples and a discussion of the applications and achievements of dynamic simulation.

  20. Molecular dynamics simulation of ribosome jam

    KAUST Repository

    Matsumoto, Shigenori

    2011-09-01

    We propose a coarse-grained molecular dynamics model of ribosome molecules to study the dependence of translation process on environmental parameters. We found the model exhibits traffic jam property, which is consistent with an ASEP model. We estimated the influence of the temperature and concentration of molecules on the hopping probability used in the ASEP model. Our model can also treat environmental effects on the translation process that cannot be explained by such cellular automaton models. © 2010 Elsevier B.V. All rights reserved.

  1. Dynamic Ground Effects Simulation Using OVERFLOW-D

    Science.gov (United States)

    Dwyer, Bill

    1999-01-01

    This presentation is broken into 5 logical sections. The Background Information section describes the technical issues being address by this study. The Approach section describes the organization of the contract effort which was laid out as the most effective means of quantifying, with validated methods, the magnitude of dynamic ground effects for the TCA (Technology Concept Aircraft) configuration. The Validation Case section describes the analysis of the XB-70 configuration in both static and dynamic ground effect, with comparisons to wind tunnel and flight test data. The TCA Analysis section then describes the application of the same codes and methodologies to the TCA in both static and dynamic ground effect. Comparisons are made between the static and dynamic, as well as to early static data from a recent wind tunnel test on the TCA configuration. Finally, the work to date is summarized and the future direction of this study is outlined.

  2. Parametrizing linear generalized Langevin dynamics from explicit molecular dynamics simulations

    Science.gov (United States)

    Gottwald, Fabian; Karsten, Sven; Ivanov, Sergei D.; Kühn, Oliver

    2015-06-01

    Fundamental understanding of complex dynamics in many-particle systems on the atomistic level is of utmost importance. Often the systems of interest are of macroscopic size but can be partitioned into a few important degrees of freedom which are treated most accurately and others which constitute a thermal bath. Particular attention in this respect attracts the linear generalized Langevin equation, which can be rigorously derived by means of a linear projection technique. Within this framework, a complicated interaction with the bath can be reduced to a single memory kernel. This memory kernel in turn is parametrized for a particular system studied, usually by means of time-domain methods based on explicit molecular dynamics data. Here, we discuss that this task is more naturally achieved in frequency domain and develop a Fourier-based parametrization method that outperforms its time-domain analogues. Very surprisingly, the widely used rigid bond method turns out to be inappropriate in general. Importantly, we show that the rigid bond approach leads to a systematic overestimation of relaxation times, unless the system under study consists of a harmonic bath bi-linearly coupled to the relevant degrees of freedom.

  3. Parametrizing linear generalized Langevin dynamics from explicit molecular dynamics simulations

    Energy Technology Data Exchange (ETDEWEB)

    Gottwald, Fabian; Karsten, Sven; Ivanov, Sergei D., E-mail: sergei.ivanov@uni-rostock.de; Kühn, Oliver [Institute of Physics, Rostock University, Universitätsplatz 3, 18055 Rostock (Germany)

    2015-06-28

    Fundamental understanding of complex dynamics in many-particle systems on the atomistic level is of utmost importance. Often the systems of interest are of macroscopic size but can be partitioned into a few important degrees of freedom which are treated most accurately and others which constitute a thermal bath. Particular attention in this respect attracts the linear generalized Langevin equation, which can be rigorously derived by means of a linear projection technique. Within this framework, a complicated interaction with the bath can be reduced to a single memory kernel. This memory kernel in turn is parametrized for a particular system studied, usually by means of time-domain methods based on explicit molecular dynamics data. Here, we discuss that this task is more naturally achieved in frequency domain and develop a Fourier-based parametrization method that outperforms its time-domain analogues. Very surprisingly, the widely used rigid bond method turns out to be inappropriate in general. Importantly, we show that the rigid bond approach leads to a systematic overestimation of relaxation times, unless the system under study consists of a harmonic bath bi-linearly coupled to the relevant degrees of freedom.

  4. Computational fluid dynamics for sport simulation

    CERN Document Server

    2009-01-01

    All over the world sport plays a prominent role in society: as a leisure activity for many, as an ingredient of culture, as a business and as a matter of national prestige in such major events as the World Cup in soccer or the Olympic Games. Hence, it is not surprising that science has entered the realm of sports, and, in particular, that computer simulation has become highly relevant in recent years. This is explored in this book by choosing five different sports as examples, demonstrating that computational science and engineering (CSE) can make essential contributions to research on sports topics on both the fundamental level and, eventually, by supporting athletes’ performance.

  5. Nonlinear Structural Analysis Methodology and Dynamics Scaling of Inflatable Parabolic Reflector Antenna Concepts

    Science.gov (United States)

    Sreekantamurthy, Tham; Gaspar, James L.; Mann, Troy; Behun, Vaughn; Pearson, James C., Jr.; Scarborough, Stephen

    2007-01-01

    Ultra-light weight and ultra-thin membrane inflatable antenna concepts are fast evolving to become the state-of-the-art antenna concepts for deep-space applications. NASA Langley Research Center has been involved in the structural dynamics research on antenna structures. One of the goals of the research is to develop structural analysis methodology for prediction of the static and dynamic response characteristics of the inflatable antenna concepts. This research is focused on the computational studies to use nonlinear large deformation finite element analysis to characterize the ultra-thin membrane responses of the antennas. Recently, structural analyses have been performed on a few parabolic reflector antennas of varying size and shape, which are referred in the paper as 0.3 meters subscale, 2 meters half-scale, and 4 meters full-scale antenna. The various aspects studied included nonlinear analysis methodology and solution techniques, ways to speed convergence in iterative methods, the sensitivities of responses with respect to structural loads, such as inflation pressure, gravity, and pretension loads in the ground and in-space conditions, and the ultra-thin membrane wrinkling characteristics. Several such intrinsic aspects studied have provided valuable insight into evaluation of structural characteristics of such antennas. While analyzing these structural characteristics, a quick study was also made to assess the applicability of dynamics scaling of the half-scale antenna. This paper presents the details of the nonlinear structural analysis results, and discusses the insight gained from the studies on the various intrinsic aspects of the analysis methodology. The predicted reflector surface characteristics of the three inflatable ultra-thin membrane parabolic reflector antenna concepts are presented as easily observable displacement fringe patterns with associated maximum values, and normal mode shapes and associated frequencies. Wrinkling patterns are

  6. High-resolution simulations for Vietnam - methodology and evaluation of current climate

    Science.gov (United States)

    Katzfey, Jack; Nguyen, Kim; McGregor, John; Hoffmann, Peter; Ramasamy, Suppiah; Nguyen, Hiep Van; Khiem, Mai Van; Nguyen, Thang Van; Truong, Kien Ba; Vu, Thang Van; Nguyen, Hien Thuan; Thuc, Tran; Phong, Doan Ha; Nguyen, Bang Thanh; Phan-Van, Tan; Nguyen-Quang, Trung; Ngo-Duc, Thanh; Trinh-Tuan, Long

    2016-05-01

    To assist the government of Vietnam in its efforts to better understand the impacts of climate change and prioritise its adaptation measures, dynamically downscaled climate change projections were produced across Vietnam. Two Regional Climate Models (RCMs) were used: CSIRO's variable-resolution Conformal-Cubic Atmospheric Model (CCAM) and the limited-area model Regional Climate Model system version 4.2 (RegCM4.2). First, global CCAM simulations were completed using bias- and variance-corrected sea surface temperatures as well as sea ice concentrations from six Coupled Model Intercomparison Project Phase 5 (CMIP5) global climate models. This approach is different from other downscaling approaches as it does not use any atmospheric fields from the GCMs. The global CCAM simulations were then further downscaled to 10 km using CCAM and to 20 km using RegCM4.2. Evaluations of temperature and precipitation for the current climate (1980-2000) were completed using station data as well as various gridded observational datasets. The RCMs were able to reproduce reasonably well most of the important characteristics of observed spatial patterns and annual cycles of temperature. Average and minimum temperatures were well simulated (biases generally less than 1oC), while maximum temperatures had biases of around 1oC. For precipitation, although the RCMs captured the annual cycle, RegCM4.2 was too dry in Oct.-Nov. (-60% bias), while CCAM was too wet in Dec.- Mar. (130% bias). Both models were too dry in summer and too wet in winter (especially in northern Vietnam). The ability of the ensemble simulations to capture current climate increases confidence in the simulations of future climate.

  7. Numerical simulations of blobs with ion dynamics

    Science.gov (United States)

    Nielsen, A. H.; Rasmussen, J. Juul; Madsen, J.; Xu, G. S.; Naulin, V.; Olsen, J. M. B.; Løiten, M.; Hansen, S. K.; Yan, N.; Tophøj, L.; Wan, B. N.

    2017-02-01

    The transport of particles and energy into the scrape-off layer (SOL) region at the outboard midplane of medium-sized tokamaks, operating in low confinement mode, is investigated by applying the first-principle HESEL (hot edge-sol-electrostatic) model. HESEL is a four-field drift-fluid model including finite electron and ion temperature effects, drift wave dynamics on closed field lines, and sheath dynamics on open field lines. Particles and energy are mainly transported by intermittent blobs. Therefore, blobs have a significant influence on the corresponding profiles. The formation of a ‘shoulder’ in the SOL density profile can be obtained by increasing the collisionality or connection length, thus decreasing the efficiency of the SOL’s ability to remove plasma. As the ion pressure has a larger perpendicular but smaller parallel dissipation rate compared to the electron pressure, ion energy is transported far into the SOL. This implies that the ion temperature in the SOL exceeds the electron temperature by a factor of 2-4 and significantly broadens the power deposition profile.

  8. Stability of molecular dynamics simulations of classical systems

    DEFF Research Database (Denmark)

    Toxværd, Søren

    2012-01-01

    The existence of a shadow Hamiltonian for discrete classical dynamics, obtained by an asymptotic expansion for a discrete symplectic algorithm, is employed to determine the limit of stability for molecular dynamics (MD) simulations with respect to the time-increment h of the discrete dynamics....... The investigation is based on the stability of the shadow energy, obtained by including the first term in the asymptotic expansion, and on the exact solution of discrete dynamics for a single harmonic mode. The exact solution of discrete dynamics for a harmonic potential with frequency ω gives a criterion...... an improved stability with a factor of , but the overhead of computer time is a factor of at least two. The conclusion is that the second-order “Verlet”-algorithm, most commonly used in MD, is superior. It gives the exact dynamics within the limit of the asymptotic expansion and this limit can be estimated...

  9. Perspectives for clinical measures of dynamic foot function-reference data and methodological considerations.

    Science.gov (United States)

    Rathleff, M S; Nielsen, R G; Simonsen, O; Olesen, C G; Kersting, U G

    2010-02-01

    Several studies have investigated if static posture assessments qualify to predict dynamic function of the foot showing diverse outcomes. However, it was suggested that dynamic measures may be better suited to predict foot-related overuse problems. The purpose of this study was to establish the reliability for dynamic measures of longitudinal arch angle (LAA) and navicular height (NH) and to examine to what extent static and dynamic measures thereof are related. Intra-rater reliability of LAA and NH measures was tested on a sample of 17 control subjects. Subsequently, 79 subjects were tested while walking on a treadmill. The ranges and minimum values for LAA and NH during ground contact were identified over 20 consecutive steps. A geometric error model was used to simulate effects of marker placement uncertainty and skin movement artifacts. Results demonstrated the highest reliability for the minimum NH (MinNH), followed by the minimum LAA (MinLAA), the dynamic range of navicular height (DeltaNH) and the range of LAA (DeltaLAA) while all measures were highly reliable. Marker location uncertainty and skin movement artifacts had the smallest effects on measures of NH. The use of an alignment device for marker placement was shown to reduce error ranges for NH measures. Therefore, DeltaNH and MinNH were recommended for functional dynamic foot characterization in the sagittal plane. There is potential for such measures to be a suitable predictor for overuse injuries while being obtainable in clinical settings. Future research needs to include such dynamic but simple foot assessments in large-scale clinical studies.

  10. Dynamical simulation of non-abelian cosmic strings

    CERN Document Server

    McGraw, P

    1996-01-01

    We describe a method for simulating the dynamics of an S_3 cosmic string network. We use a lattice Monte Carlo to generate initial conditions for the network, which subsequently is allowed to relax continuously according to a simplified model of string dynamics. The dynamics incorporates some novel features which, to our knowledge, have not been studied in previous numerical simulations: The existence of two types of string which may have different tensions, and the possibility that two non-commuting strings may intersect. Simulation of the non-commuting fluxes presents a computational challenge as it requires a rather complex gauge-fixing procedure. The flux definitions change as strings change their positions and orientations relative to each other and must be carefully updated as the network evolves. The method is described here in some detail, with results to be presented elsewhere.

  11. Simulation of nanofractal dynamics with MBN Explorer

    Science.gov (United States)

    Solov'yov, Ilia A.; Solov'yov, Andrey V.

    2013-06-01

    One of the goals of nanotechnology is the development of controlled, reproducible, and industrially transposable nanostructured materials. In this context, controlling of the final architecture of such materials by tuneable parameters is one of the fundamental problems. Post-growth processes occurring in patterns grown on a surface were studied using a multi-purpose computer code MBN EXPLORER introduced in the present paper. The package allows to model molecular systems of varied level of complexity, and in the present paper was used, in particular, to study dynamics of silver nanofractal formation and fragmentation on graphite surface. We demonstrate that the detachment of particles from the fractal and their diffusion within the fractal and over the surface determines the shape of the islands remaining on a surface after the fractal fragmentation.

  12. Molecular dynamics simulation of laser shock phenomena

    Energy Technology Data Exchange (ETDEWEB)

    Fukumoto, Ichirou [Japan Atomic Energy Research Inst., Kansai Research Establishment, Advanced Photon Research Center, Neyagawa, Osaka (Japan).

    2001-10-01

    Recently, ultrashort-pulse lasers with high peak power have been developed, and their application to materials processing is expected as a tool of precision microfabrication. When a high power laser irradiates, a shock wave propagates into the material and dislocations are generated. In this paper, laser shock phenomena of the metal were analyzed using the modified molecular dynamics method, which has been developed by Ohmura and Fukumoto. The main results obtained are summarized as follows: (1) The shock wave induced by the Gaussian beam irradiation propagates radially from the surface to the interior. (2) A lot of dislocations are generated at the solid-liquid interface by the propagation of a shock wave. (3) Some dislocations are moved instantaneously with the velocity of the longitudinal wave when the shock wave passes, and their velocity is not larger than the transverse velocity after the shock wave has passed. (author)

  13. 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.

  14. Revealing structural and dynamical properties of high density lipoproteins through molecular simulations

    DEFF Research Database (Denmark)

    Koivuniemi, A.; Vattulainen, I.

    2012-01-01

    The structure and function of high density lipoprotein (HDL) particles have intrigued the scientific community for decades because of their crucial preventive role in coronary heart disease. However, it has been a taunting task to reveal the precise molecular structure and dynamics of HDL. Further......, because of the complex composition of HDL, understanding the impact of its structure and dynamics on the function of HDL in reverse cholesterol transport has also been a major issue. Recent progress in molecular simulation methodology and computing power has made a difference, as it has enabled...... essentially atomistic considerations of HDL particles over microsecond time scales, thereby proving substantial added value to experimental research. In this article, we discuss recent highlights concerning the structure and dynamics of HDL particles as revealed by atomistic and coarse-grained molecular...

  15. 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.

  16. Dynamic Multiscale Quantum Mechanics/Electromagnetics Simulation Method.

    Science.gov (United States)

    Meng, Lingyi; Yam, ChiYung; Koo, SiuKong; Chen, Quan; Wong, Ngai; Chen, GuanHua

    2012-04-10

    A newly developed hybrid quantum mechanics and electromagnetics (QM/EM) method [Yam et al. Phys. Chem. Chem. Phys.2011, 13, 14365] is generalized to simulate the real time dynamics. Instead of the electric and magnetic fields, the scalar and vector potentials are used to integrate Maxwell's equations in the time domain. The TDDFT-NEGF-EOM method [Zheng et al. Phys. Rev. B2007, 75, 195127] is employed to simulate the electronic dynamics in the quantum mechanical region. By allowing the penetration of a classical electromagnetic wave into the quantum mechanical region, the electromagnetic wave for the entire simulating region can be determined consistently by solving Maxwell's equations. The transient potential distributions and current density at the interface between quantum mechanical and classical regions are employed as the boundary conditions for the quantum mechanical and electromagnetic simulations, respectively. Charge distribution, current density, and potentials at different temporal steps and spatial scales are integrated seamlessly within a unified computational framework.

  17. Simulation of Naval Guns' Breechblock System Dynamics Based on ADAMS

    Science.gov (United States)

    Tan, Bo; Liu, Hui-Min; Liu, Kai

    In order to study the dynamical characteristics of the breechblock system during gun firing, a virtual prototype model was established based on ADAMS, in which motion and force transmission among mechanisms are realized by collision. By simulation, kinematics and dynamics properties of main components are obtained, and the relationships between the motion of breechblock and the position of breechblock opening plate are analyzed. According to the simulation results, the collision among the breechblock opening plate and the roller is discontinuous, which may make the breechblock system fail to hitch the breechblock reliably. And within allowable scope of the structure, the breechblock opening template should be installed near the upside as much as possible.

  18. Simulation of Dynamic Recrystallization Using Cellular Automaton Method

    Institute of Scientific and Technical Information of China (English)

    XIAO Hong; XIE Hong-biao; YAN Yan-hong; Jun YANAGIMOTO

    2004-01-01

    A new modeling approach that couples fundamental metallurgical principles of dynamical recrystallization with the cellular automaton method was developed to simulate the microstructural evolution linking with the plastic flow behavior during thermomechanical processing. The driving force for the nucleation and growth of dynamically recrystallized grain is the volume free energy due to the stored dislocation density of a deformation matrix. The growth terminates the impingement. The model is capable of simulating kinetics, microstructure and texture evolution during recrystallization. The predictions of microstructural evolution agree with the experimental results.

  19. Dynamic Simulation Analysis of Forest-fruit Vibratory Harvester Arm

    Directory of Open Access Journals (Sweden)

    Jian Zhou

    2014-01-01

    Full Text Available For obtaining excellent properties of vibration type picking machine of oil tea fruit, two and three dimensional virtual prototype of forest-fruit vibratory harvester was established by CAD and Pro/E software, then the dynamic prototype was converted and the dynamics simulation was worked out by the Adams system simulation software for the arm. The mechanical characteristics of arm were measured during positioning and vibrating the end of arm and they provide a theoretical references to optimize the physical prototype.

  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. Neutron Scattering and Computer Simulation Studies of Ice Dynamics

    Institute of Scientific and Technical Information of China (English)

    DONG Shunle; YU Xinsheng

    2002-01-01

    In this article we describe a range of simulations (lattice dynamics and molecular dynamics) of the inelastic inco-herent neutron scattering spectra of ices (normal ice, ice Ⅱ and ice Ⅷ ). These simulations use a variety of different inter-molecular potentials from simple classic pair-wise (rigid and non-rigid molecule) potentials to sophisticated polarisable poten-tials. It was found that MCY makes stretching and bending interactions too weak while others do them well. We demon-strate that in order to reproduce the measured neutron spectrum, greater anisotropy (or orientational variation) is requiredthan these potentials presently provide.

  2. Molecular Dynamics Simulations of Laser Powered Carbon Nanotube Gears

    Science.gov (United States)

    Srivastava, Deepak; Globus, Al; Han, Jie; Chancellor, Marisa K. (Technical Monitor)

    1997-01-01

    Dynamics of laser powered carbon nanotube gears is investigated by molecular dynamics simulations with Brenner's hydrocarbon potential. We find that when the frequency of the laser electric field is much less than the intrinsic frequency of the carbon nanotube, the tube exhibits an oscillatory pendulam behavior. However, a unidirectional rotation of the gear with oscillating frequency is observed under conditions of resonance between the laser field and intrinsic gear frequencies. The operating conditions for stable rotations of the nanotube gears, powered by laser electric fields are explored, in these simulations.

  3. Molecular Dynamics Simulations of Laser Powered Carbon Nanotube Gears

    Science.gov (United States)

    Srivastava, Deepak; Globus, Al; Han, Jie; Chancellor, Marisa K. (Technical Monitor)

    1997-01-01

    Dynamics of laser powered carbon nanotube gears is investigated by molecular dynamics simulations with Brenner's hydrocarbon potential. We find that when the frequency of the laser electric field is much less than the intrinsic frequency of the carbon nanotube, the tube exhibits an oscillatory pendulam behavior. However, a unidirectional rotation of the gear with oscillating frequency is observed under conditions of resonance between the laser field and intrinsic gear frequencies. The operating conditions for stable rotations of the nanotube gears, powered by laser electric fields are explored, in these simulations.

  4. Molecular Dynamics Simulation on thermodynamic Properties and Transport Coefficients

    Institute of Scientific and Technical Information of China (English)

    D.X.Xiong

    1996-01-01

    Moecular dynamics simulation (MDS) is used to study the thermodynamic properties and transport coefficients of an argon system with Lennend-Jones potential.The results on the velocity distribution,mean free path,mean collison time,specific heat and self0diffusion coefficient agree well with the existing theoretical /experimental data,It shows that molecular dynamics method is another bridge to connect microworld and macreoworld.

  5. Molecular dynamics simulations of peptides on calcite surface

    OpenAIRE

    Yang, Mingjun; Rodger, Mark; Harding, John; Stipp, Susan S.L.

    2009-01-01

    Abstract A series of Molecular Dynamics (MD) simulations has been carried out to investigate the interaction between peptides and a calcite (1 0 -1 4) surface in water. A 16-amino acid and a 17-amino acid peptide have been built and three different configurations for each peptide are used as starting configurations. The dynamic behaviour of these peptides has been investigated by calculating their radii of gyration and distribution of dihedral angles. For comparison, the simulatio...

  6. Simulation of the Production Process Dynamics using Vensim and Stella

    Directory of Open Access Journals (Sweden)

    Corina SBUGHEA

    2016-04-01

    Full Text Available This paper aims to make a brief presentation of the principles of dynamic systems and to analyze two applications support for modeling and simulation of the evolution of these systems. For illustration, we chose a classic model of the dynamics of the production process, which we have implemented in Vensim and Stella, in order to obtain evolutionary trajectories of the endogenous variables and analyze the behavior of the system.

  7. Dynamic Garment Simulation based on Hybrid Bounding Volume Hierarchy

    Directory of Open Access Journals (Sweden)

    Zhu Dongyong

    2016-12-01

    Full Text Available In order to solve the computing speed and efficiency problem of existing dynamic clothing simulation, this paper presents a dynamic garment simulation based on a hybrid bounding volume hierarchy. It firstly uses MCASG graph theory to do the primary segmentation for a given three-dimensional human body model. And then it applies K-means cluster to do the secondary segmentation to collect the human body’s upper arms, lower arms, upper legs, lower legs, trunk, hip and woman’s chest as the elementary units of dynamic clothing simulation. According to different shapes of these elementary units, it chooses the closest and most efficient hybrid bounding box to specify these units, such as cylinder bounding box and elliptic cylinder bounding box. During the process of constructing these bounding boxes, it uses the least squares method and slices of the human body to get the related parameters. This approach makes it possible to use the least amount of bounding boxes to create close collision detection regions for the appearance of the human body. A spring-mass model based on a triangular mesh of the clothing model is finally constructed for dynamic simulation. The simulation result shows the feasibility and superiority of the method described.

  8. A methodology for linking 2D overland flow models with the sewer network model SWMM 5.1 based on dynamic link libraries.

    Science.gov (United States)

    Leandro, Jorge; Martins, Ricardo

    2016-01-01

    Pluvial flooding in urban areas is characterized by a gradually varying inundation process caused by surcharge of the sewer manholes. Therefore urban flood models need to simulate the interaction between the sewer network and the overland flow in order to accurately predict the flood inundation extents. In this work we present a methodology for linking 2D overland flow models with the storm sewer model SWMM 5. SWMM 5 is a well-known free open-source code originally developed in 1971. The latest major release saw its structure re-written in C ++ allowing it to be compiled as a command line executable or through a series of calls made to function inside a dynamic link library (DLL). The methodology developed herein is written inside the same DLL in C + +, and is able to simulate the bi-directional interaction between both models during simulation. Validation is done in a real case study with an existing urban flood coupled model. The novelty herein is that the new methodology can be added to SWMM without the need for editing SWMM's original code. Furthermore, it is directly applicable to other coupled overland flow models aiming to use SWMM 5 as the sewer network model.

  9. Research of Steward Dynamic Platform Simulation Numerical Algorithm

    Institute of Scientific and Technical Information of China (English)

    Wang Mingwei; Hu Deji

    2015-01-01

    In order to achieve attitude control of the six degrees of freedom Steward dynamic platform, as well as the real time simulation cockpit attitude, Washout Filtering method was adopted in this paper as the simulation algorithm to derive Washout Filter high-pass, low-pass filter transfer function into a differential equation algorithm and longitudinal acceleration tilt strategy, pitching strategies etc. Experimental examples are used to verify correctness of the algorithm.

  10. Caloric Effects in Methylammonium Lead Iodide from Molecular Dynamics Simulations

    OpenAIRE

    Liu, Shi; Cohen, Ronald E.

    2016-01-01

    Organic-inorganic hybrid perovskite architecture could serve as a robust platform for materials design to realize functionalities beyond photovoltaic applications. We explore caloric effects in organometal halide perovskites, taking methylammonium lead iodide (MAPbI$_3$) as an example, using all-atom molecular dynamics simulations with a first-principles based interatomic potential. The adiabatic thermal change is estimated directly by introducing different driving fields in the simulations. ...

  11. Molecular Dynamics Simulation of Shear Moduli for Coulomb Crystals

    CERN Document Server

    Horowitz, C J

    2008-01-01

    Torsional (shear) oscillations of neutron stars may have been observed in quasiperiodic oscillations of Magnetar Giant Flares. The frequencies of these modes depend on the shear modulus of neutron star crust. We calculate the shear modulus of Coulomb crystals from molecular dynamics simulations. We find that electron screening reduces the shear modulus by about 10% compared to previous Ogata et al. results. Our MD simulations can be extended to calculate the effects of impurities and or polycrystalline structures on the shear modulus.

  12. Molecular Dynamics Simulations of DNA Translocation through a biological Nanopore

    OpenAIRE

    Barder, Simen Eidsmo

    2012-01-01

    Experimental and simulation studies of nucleic acid transport through nanosized channels, both biological and synthetic, has become a rapidly growing research area over the last decade. While the utilization of the alpha-hemolysin channel as a sequencing device is soon to be realized, other biological nanochannels may hold advantages that are yet unknown. Motivated by this, the first reported molecular dynamics simulations of DNA translocation through a connexon 26 channel were accomplished, ...

  13. A Dynamic Visual Simulation Environment for Internet of Things

    OpenAIRE

    Lavirotte, Stéphane; Tigli, Jean-Yves; Rocher, Gérald; El Beze, Léa; Palma, Adam

    2015-01-01

    Research report on works done on simulation framework for Internet and Web of Things; The development of living labs or smart spaces is a complex and challenging task. The choice of suitable sensors and actuators to deploy in these physical testbeds is difficult without experimentation. Moreover, several challenges still remain in improving and testing new fields of application based on Internet of Things (IoT). In this paper, we present UbiUnity, a dynamic visual simulator environment which ...

  14. Prototyping Bio-Nanorobots using Molecular Dynamics Simulation

    OpenAIRE

    Hamdi, Mustapha; Sharma, Gaurav; Ferreira, A.; Mavroidis, Constantinos

    2005-01-01

    Submitted on behalf of EDA Publishing Association (http://irevues.inist.fr/handle/2042/5920); International audience; This paper presents a molecular mechanics study using a molecular dynamics software (NAMD) coupled to virtual reality (VR) techniques for intuitive Bio-NanoRobotic prototyping. Using simulated Bio-Nano environments in VR, the operator can design and characterize through physical simulation and 3-D visualization the behavior of Bio-NanoRobotic components and structures. The mai...

  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. Prototyping Bio-Nanorobots using Molecular Dynamics Simulation

    OpenAIRE

    Hamdi, Mustapha; Sharma, Gaurav; Ferreira, A.; Mavroidis, Constantinos

    2005-01-01

    Submitted on behalf of EDA Publishing Association (http://irevues.inist.fr/handle/2042/5920); International audience; This paper presents a molecular mechanics study using a molecular dynamics software (NAMD) coupled to virtual reality (VR) techniques for intuitive Bio-NanoRobotic prototyping. Using simulated Bio-Nano environments in VR, the operator can design and characterize through physical simulation and 3-D visualization the behavior of Bio-NanoRobotic components and structures. The mai...

  17. Molecular dynamics simulation of liquid phase adsorption of alkaloid on graphite surface

    Energy Technology Data Exchange (ETDEWEB)

    Suzuki, M.; Wang, D.; Sakoda, A. [The University of Tokyo, Tokyo (Japan). Institute of Industrial Science

    1997-10-20

    A methodology for molecular dynamics simulation of alkaloid adsorption onto solid surfaces from solutions is developed by employing berberine as a model alkaloid, and water, methanol and N,N-dimethylformamide (DMF) as model solvents. A single berberine molecule and a salvation shell around it are considered as the solution model. The behavior of berberine at the vacuum-solid interface and at the solution-solid interface were simulated, and it is found that a berberine molecule adsorbed with its molecular plane parallel to the graphite surface is most stable, and the molecular conformation does not change considerably during dissolution in the solvents and adsorption onto the graphite. Also, the solvent effects on the adsorption are focused on by analyzing the potential energy change of berberine molecule being adsorbed onto the graphite surface from the solutions by molecular dynamics calculations, and discussed quantitatively by combining solvophobic theory and calculations of the potential energy by molecular simulation. It is known that the presence of water or methanol has little effect on the adsorption of berberine onto the graphite surface, and that the presence of DMF inhibits the adsorption of berberine significantly. It can be said that the methodology developed in this work is useful for studying the solvent effects on adsorption, and for choosing proper solvents in adsorptive separation and purification processes for alkaloids. 31 refs., 9 figs., 4 tabs.

  18. Resolution of discordant HIV-1 protease resistance rankings using molecular dynamics simulations.

    Science.gov (United States)

    Wright, David W; Coveney, Peter V

    2011-10-24

    The emergence of drug resistance is a major challenge for the effective treatment of HIV. In this article, we explore the application of atomistic molecular dynamics simulations to quantify the level of resistance of a patient-derived HIV-1 protease sequence to the inhibitor lopinavir. A comparative drug ranking methodology was developed to compare drug resistance rankings produced by the Stanford HIVdb, ANRS, and RegaDB clinical decision support systems. The methodology was used to identify a patient sequence for which the three rival online tools produced differing resistance rankings. Mutations at only three positions ( L10I , A71IV, and L90M ) influenced the resistance level assigned to the sequence. We use ensemble molecular dynamics simulations to elucidate the origin of these discrepancies and the mechanism of resistance. By simulating not only the full patient sequences but also systems containing the constituent mutations, we gain insight into why resistance estimates vary and the interactions between the various mutations. In the same way, we also gain valuable knowledge of the mechanistic causes of resistance. In particular, we identify changes in the relative conformation of the two beta sheets that form the protease dimer interface which suggest an explanation of the relative frequency of different amino acids observed in patients at residue 71.

  19. Combined molecular dynamics-spin dynamics simulations of bcc iron

    Energy Technology Data Exchange (ETDEWEB)

    Perera, Meewanage Dilina N [ORNL; Yin, Junqi [ORNL; Landau, David P [University of Georgia, Athens, GA; Nicholson, Don M [ORNL; Stocks, George Malcolm [ORNL; Eisenbach, Markus [ORNL; Brown, Greg [ORNL

    2014-01-01

    Using a classical model that treats translational and spin degrees of freedom on an equal footing, we study phonon-magnon interactions in BCC iron with combined molecular and spin dynamics methods. The atomic interactions are modeled via an empirical many-body potential while spin dependent interactions are established through a Hamiltonian of the Heisenberg form with a distance dependent magnetic exchange interaction obtained from first principles electronic structure calculations. The temporal evolution of translational and spin degrees of freedom was determined by numerically solving the coupled equations of motion, using an algorithm based on the second order Suzuki-Trotter decomposition of the exponential operators. By calculating Fourier transforms of space- and time-displaced correlation functions, we demonstrate that the the presence of lattice vibrations leads to noticeable softening and damping of spin wave modes. As a result of the interplay between lattice and spin subsystems, we also observe additional longitudinal spin wave excitations, with frequencies which coincide with that of the longitudinal lattice vibrations.

  20. Expansion Techniques for Collisionless Stellar Dynamical Simulations

    CERN Document Server

    Meiron, Yohai; Holley-Bockelmann, Kelly; Spurzem, Rainer

    2014-01-01

    We present GPU implementations of two fast force calculation methods, based on series expansions of the Poisson equation. One is the Self-Consistent Field (SCF) method, which is a Fourier-like expansion of the density field in some basis set; the other is the Multipole Expansion (MEX) method, which is a Taylor-like expansion of the Green's function. MEX, which has been advocated in the past, has not gained as much popularity as SCF. Both are particle-field method and optimized for collisionless galactic dynamics, but while SCF is a "pure" expansion, MEX is an expansion in just the angular part; it is thus capable of capturing radial structure easily, where SCF needs a large number of radial terms. We show that despite the expansion bias, these methods are more accurate than direct techniques for the same number of particles. The performance of our GPU code, which we call ETICS, is profiled and compared to a CPU implementation. On the tested GPU hardware, a full force calculation for one million particles took...

  1. Molecular dynamics simulation of flow in pores

    Science.gov (United States)

    Blömer, Jan

    2001-08-01

    The gaseous flow in nano-scale pores is of wide interest for many today's industrial applications, e.g., in microelectronics, nano-mechanical devices (Knudsen compressor) and reaction and adsorption at porous surfaces. This can be seen from a variety of papers of recent RGD Symposia. Furthermore it is possible to separate gases by porous membranes. Although the fundamental problem of all these applications is same, namely the important role of the gas-surface interaction in such small structures, we will primarily concentrate on the separation of different gas species by porous membranes. These membranes are typically very robust (temperature, chemical resistance) because they are made from ceramics which offers new application fields. Porous flow can roughly be divided in several flow regimes by the Knudsen number: From viscous flow to Knudsen diffusion to surface diffusion and up to capillary condensation. A Molecular Dynamics (MD) model for the gas as well as the surface is formulated to investigate the interaction of gas atoms or molecules with internal degrees of freedom and the pore. The MD method seems to be well suited to study these phenomena because it can deal with the high density and the many-body-interactions, which occur during the multilayer adsorption and condensation at the surface, although it is clear that it is limited to a small physical space because of its high computational consumption.

  2. Dissipative Particle Dynamics simulation of colloidal suspensions

    Science.gov (United States)

    Jamali, Safa; Boromand, Arman; Maia, Joao

    2014-03-01

    DPD as a mesoscale method was firstly proposed to study dynamics of suspensions under flow condition. However the proposed method failed to capture shear properties of suspensions because it lacked: first a potential to reproduce lubrication forces and second a clear definition for the colloid surface. Recently we reported a modified DPD method which defines colloidal particles as particles with hard core and a dissipative coat. An additional lubrication force was introduced to include the short-range hydrodynamics that are not captured in original DPD. The model was found to be able to reproduce shear properties of suspensions for a wide range of different systems, from monodisperse to bimodal with different volume fractions, compositions and size ratios. In present work our modified DPD method is employed to study both equilibrium and flow properties of colloidal suspension. Zero shear viscosity of suspension is measured using Green-Kubo expressions and the results are compared to theoretical predictions. Furthermore, structure formation in suspensions is studied in respect to energy landscape of the fluid both at rest and under flow.

  3. Dynamic Hybrid Simulation of the Lunar Wake During ARTEMIS Crossing

    Science.gov (United States)

    Wiehle, S.; Plaschke, F.; Angelopoulos, V.; Auster, H.; Glassmeier, K.; Kriegel, H.; Motschmann, U. M.; Mueller, J.

    2010-12-01

    The interaction of the highly dynamic solar wind with the Moon is simulated with the A.I.K.E.F. (Adaptive Ion Kinetic Electron Fluid) code for the ARTEMIS P1 flyby on February 13, 2010. The A.I.K.E.F. hybrid plasma simulation code is the improved version of the Braunschweig code. It is able to automatically increase simulation grid resolution in areas of interest during runtime, which greatly increases resolution as well as performance. As the Moon has no intrinsic magnetic field and no ionosphere, the solar wind particles are absorbed at its surface, resulting in the formation of the lunar wake at the nightside. The solar wind magnetic field is basically convected through the Moon and the wake is slowly filled up with solar wind particles. However, this interaction is strongly influenced by the highly dynamic solar wind during the flyby. This is considered by a dynamic variation of the upstream conditions in the simulation using OMNI solar wind measurement data. By this method, a very good agreement between simulation and observations is achieved. The simulations show that the stationary structure of the lunar wake constitutes a tableau vivant in space representing the well-known Friedrichs diagram for MHD waves.

  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. Integrating atomistic molecular dynamics simulations, experiments, and network analysis to study protein dynamics: strength in unity.

    Science.gov (United States)

    Papaleo, Elena

    2015-01-01

    In the last years, we have been observing remarkable improvements in the field of protein dynamics. Indeed, we can now study protein dynamics in atomistic details over several timescales with a rich portfolio of experimental and computational techniques. On one side, this provides us with the possibility to validate simulation methods and physical models against a broad range of experimental observables. On the other side, it also allows a complementary and comprehensive view on protein structure and dynamics. What is needed now is a better understanding of the link between the dynamic properties that we observe and the functional properties of these important cellular machines. To make progresses in this direction, we need to improve the physical models used to describe proteins and solvent in molecular dynamics, as well as to strengthen the integration of experiments and simulations to overcome their own limitations. Moreover, now that we have the means to study protein dynamics in great details, we need new tools to understand the information embedded in the protein ensembles and in their dynamic signature. With this aim in mind, we should enrich the current tools for analysis of biomolecular simulations with attention to the effects that can be propagated over long distances and are often associated to important biological functions. In this context, approaches inspired by network analysis can make an important contribution to the analysis of molecular dynamics simulations.

  7. Development of a cross-section methodology and a real-time core model for VVER-1000 simulator application

    Energy Technology Data Exchange (ETDEWEB)

    Georgieva, Emiliya Lyudmilova

    2016-06-06

    The novel academic contributions are summarized as follows. A) A cross-section modelling methodology and a cycle-specific cross-section update procedure are developed to meet fidelity requirements applicable to a cycle-specific reactor core simulation, as well as particular customer needs and practices supporting VVER-1000 operation and safety. B) A real-time version of the Nodal Expansion Method code is developed and implemented into Kozloduy 6 full-scope replica control room simulator.

  8. Equilibrium and dynamic simulations of bidisperse suspensions

    Science.gov (United States)

    Jacobson, Charles Andrew

    Monte Carlo simulations are being used to investigate the structural behavior of bidisperse colloidal (silica) liquids. The solids volume fraction is 40%, and the bidispersity is characterized by two parameters: alpha, the particle size ratio, and beta, the relative volume fraction of small particles over the total volume fraction of solids. Four different size ratios are used (two, three, four, and five-to-one). The largest particle size is 0.6 mum, while the smallest is 0.12 mum. The variables (electrolyte concentration, surface potential, etc.) of the potential are set to ensure the system is stable and non-flocculating. The radial distribution function g(r) for all combinations (small-small, small-large, and large-large) of particles along with the osmotic compressibility is calculated for the various size ratios at different beta values. There are two interesting changes between the monodisperse and bidisperse suspensions. First, g(r) for the large-large particles shows an interesting structural change in that the HCP (hexagonal close packing) structure for the monodisperse large particles evolves to a BCC-like (body centered cubic) structure as beta is increased. There is also an indication of phase separation which may be a consequence of depletion flocculation. These changes appear to occur for all size ratios that have been investigated. Also, the HCP (hexagonal close packing) structure for the monodisperse small particles is completely broken up when added to the large particle system. Second, the structural change appears approximately at the beta value corresponding to the minimum in the osmotic compressibility. The structure factor is also calculated from the Fourier transform of the radial distribution function. It is suggested as future work to obtain an effective potential between large particle potentials, treating the small particle-laden fluid as a continuum. This effective potential, which can be obtained using an inversion scheme, may indicate

  9. Direct Simulation Monte Carlo for astrophysical flows: I. Motivation and methodology

    CERN Document Server

    Weinberg, Martin D

    2013-01-01

    We describe a hybrid Direct Simulation Monte Carlo (DSMC) code for simultaneously solving the collisional Boltzmann equation for gas and the collisionless Boltzmann equation for stars and dark matter for problems important to galaxy evolution. This project is motivated by the need to understand the controlling dynamics at interfaces between gases of widely differing densities and temperature, i.e. multiphase media. While more expensive than hydrodynamics, the kinetic approach does not suffer from discontinuities and it applies when the continuum limit does not, such as in the collapse of galaxy clusters and at the interface between coronal halo gas and a thin neutral gas layer. Finally, the momentum flux is carried, self-consistently, by particles and this approach explicitly resolves and thereby captures shocks. The DSMC method splits the solution into two pieces: 1) the evolution of the phase-space flow without collisions; and 2) the evolution governed the collision term alone without phase-space flow. This...

  10. Thermal transport properties of uranium dioxide by molecular dynamics simulations

    Energy Technology Data Exchange (ETDEWEB)

    Watanabe, Taku; Sinnott, Susan B. [Department of Materials Science and Engineering, University of Florida, Gainesville, FL 32611 (United States); Tulenko, James S. [Department of Nuclear and Radiological Engineering, University of Florida, Gainesville, FL 32611 (United States); Grimes, Robin W. [Department of Materials, Imperial College London, London SW7 2AZ (United Kingdom); Schelling, Patrick K. [AMPAC and Department of Physics, University of Central Florida, Orlando, FL 32816 (United States); Phillpot, Simon R. [Department of Materials Science and Engineering, University of Florida, Gainesville, FL 32611 (United States)], E-mail: sphil@mse.ufl.edu

    2008-04-30

    The thermal conductivities of single crystal and polycrystalline UO{sub 2} are calculated using molecular dynamics simulations, with interatomic interactions described by two different potential models. For single crystals, the calculated thermal conductivities are found to be strongly dependent on the size of the simulation cell. However, a scaling analysis shows that the two models predict essentially identical values for the thermal conductivity for infinite system sizes. By contrast, simulations with the two potentials for identical fine polycrystalline structures yield estimated thermal conductivities that differ by a factor of two. We analyze the origin of this difference.

  11. Acoustic Simulation with Dynamic Mechanisms in Virtual Reality

    Institute of Scientific and Technical Information of China (English)

    张琼; 石教英

    1998-01-01

    Although most investigators have realized the importance of acoustic simulation in sophisticated VR systems,large computational load involved in this process often contradicts the requirements of real-time interaction,which in return bring on applying the expensive hardware or VR-specific workstations to this area.In order to reduce the computational cost and try to realize the real-time acoustic simulation in software with (or even without)some low-cost hardware,this paper proposes some dynamic mechanisms which can be used as possible strategies embedded into acoustic simulation in VR.Preliminary implementation of those mechanisms has proved to be fairly effective.

  12. Dynamic simulator of helium refrigeration system; Hemiumu reitoki doteki shumyureta

    Energy Technology Data Exchange (ETDEWEB)

    Yoshimura, H.; Mori, M.; Miyake, A. [Ishikawajima-Harima Heavy Industries Co., Ltd., Tokyo (Japan)

    1999-06-07

    The helium refrigerator has various operation modes. Therefore, it is insufficient for developing the refrigerating machine only by the static simulator, which simulates only one design point. It is necessary to carry out the design, which can deal with the change of the operation mode and construction of the appropriate controllability of the system. The construction of the dynamic simulator is required in the reason. This time, the heat exchanger in the helium refrigerator cool-down was unsteadily analyzed, and it was compared with the measured value. (NEDO)

  13. Development and verification of a dynamic underbalanced drilling simulator

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Z.; Vefring, E.H.; Rommetveit, R. [RF-Rogaland Research, Bergen (Norway); Bieseman, T. [Shell RTS, Rijswijk (Netherlands); Maglione, R. [Agip Spa, Milano (Italy); Lage, A.C.; Nakagawa, E. [Petrobras/CENPES, Rio de Janeiro (Brazil)

    1997-07-01

    A dynamic underbalanced drilling (UBD) simulator has been developed in a joint industry project. The simulator incorporates models for multiphase flow, well-reservoir interaction, gas/oil solubility and gas injection systems. The fluid components in the system include injected gases, mud, produced gas, produced oil and water and drilled cuttings. Both coiled tubing and conventional jointed pipe can be simulated. The primary use of the simulator is in the planning phase of an UBD operation. An UBD operation is very dynamic due to the changes in flow conditions and other operations. The importance of the dynamic effects is illustrated by a field example. The dynamic simulator allows for the analysis of various operations that cannot be analyzed with a steady state simulator. Some of these operations include starting/stopping circulation; various gas injection techniques, e.g.: parasitic string, parasitic casing, through completion, and drill string injection; drilling operations: drilling, tripping, pipe connections, and BHA deployment. To verify the simulator, two phase flow tests in near-horizontal annulus were performed in order to provide data for validation. Field data are actively collected for this purpose. In this paper, two field cases are presented. One is a coiled tubing drilling operation in Dalen field in the Netherlands where a Nitrogen lift test was performed in a through completion configuration. The second case is a UBD operation in Candeias field in Brazil. In this case, drillstring gas injection tests were performed in a cemented 9-5/8-in. casing at 1,800 m.

  14. 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

  15. Determining equilibrium constants for dimerization reactions from molecular dynamics simulations.

    Science.gov (United States)

    De Jong, Djurre H; Schäfer, Lars V; De Vries, Alex H; Marrink, Siewert J; Berendsen, Herman J C; Grubmüller, Helmut

    2011-07-15

    With today's available computer power, free energy calculations from equilibrium molecular dynamics simulations "via counting" become feasible for an increasing number of reactions. An example is the dimerization reaction of transmembrane alpha-helices. If an extended simulation of the two helices covers sufficiently many dimerization and dissociation events, their binding free energy is readily derived from the fraction of time during which the two helices are observed in dimeric form. Exactly how the correct value for the free energy is to be calculated, however, is unclear, and indeed several different and contradictory approaches have been used. In particular, results obtained via Boltzmann statistics differ from those determined via the law of mass action. Here, we develop a theory that resolves this discrepancy. We show that for simulation systems containing two molecules, the dimerization free energy is given by a formula of the form ΔG ∝ ln(P(1) /P(0) ). Our theory is also applicable to high concentrations that typically have to be used in molecular dynamics simulations to keep the simulation system small, where the textbook dilute approximations fail. It also covers simulations with an arbitrary number of monomers and dimers and provides rigorous error estimates. Comparison with test simulations of a simple Lennard Jones system with various particle numbers as well as with reference free energy values obtained from radial distribution functions show full agreement for both binding free energies and dimerization statistics.

  16. Molecular Dynamics Simulation of Macromolecules Using Graphics Processing Unit

    CERN Document Server

    Xu, Ji; Ge, Wei; Yu, Xiang; Yang, Xiaozhen; Li, Jinghai

    2010-01-01

    Molecular dynamics (MD) simulation is a powerful computational tool to study the behavior of macromolecular systems. But many simulations of this field are limited in spatial or temporal scale by the available computational resource. In recent years, graphics processing unit (GPU) provides unprecedented computational power for scientific applications. Many MD algorithms suit with the multithread nature of GPU. In this paper, MD algorithms for macromolecular systems that run entirely on GPU are presented. Compared to the MD simulation with free software GROMACS on a single CPU core, our codes achieve about 10 times speed-up on a single GPU. For validation, we have performed MD simulations of polymer crystallization on GPU, and the results observed perfectly agree with computations on CPU. Therefore, our single GPU codes have already provided an inexpensive alternative for macromolecular simulations on traditional CPU clusters and they can also be used as a basis to develop parallel GPU programs to further spee...

  17. Molecular dynamics simulations on PGLa using NMR orientational constraints.

    Science.gov (United States)

    Sternberg, Ulrich; Witter, Raiker

    2015-11-01

    NMR data obtained by solid state NMR from anisotropic samples are used as orientational constraints in molecular dynamics simulations for determining the structure and dynamics of the PGLa peptide within a membrane environment. For the simulation the recently developed molecular dynamics with orientational constraints technique (MDOC) is used. This method introduces orientation dependent pseudo-forces into the COSMOS-NMR force field. Acting during a molecular dynamics simulation these forces drive molecular rotations, re-orientations and folding in such a way that the motional time-averages of the tensorial NMR properties are consistent with the experimentally measured NMR parameters. This MDOC strategy does not depend on the initial choice of atomic coordinates, and is in principle suitable for any flexible and mobile kind of molecule; and it is of course possible to account for flexible parts of peptides or their side-chains. MDOC has been applied to the antimicrobial peptide PGLa and a related dimer model. With these simulations it was possible to reproduce most NMR parameters within the experimental error bounds. The alignment, conformation and order parameters of the membrane-bound molecule and its dimer were directly derived with MDOC from the NMR data. Furthermore, this new approach yielded for the first time the distribution of segmental orientations with respect to the membrane and the order parameter tensors of the dimer systems. It was demonstrated the deuterium splittings measured at the peptide to lipid ratio of 1/50 are consistent with a membrane spanning orientation of the peptide.

  18. Improved Angle Potentials for Coarse-Grained Molecular Dynamics Simulations

    NARCIS (Netherlands)

    Bulacu, Monica; Goga, Nicolae; Zhao, Wei; Rossi, Giulia; Monticelli, Luca; Periole, Xavier; Tieleman, D. Peter; Marrink, Siewert J.

    2013-01-01

    Potentials routinely used in atomistic molecular dynamics simulations are not always suitable for modeling systems at coarse-grained resolution. For example, in the calculation of traditional torsion angle potentials, numerical instability is often encountered in the case of very flexible molecules.

  19. Molecular dynamics simulations on PGLa using NMR orientational constraints

    Energy Technology Data Exchange (ETDEWEB)

    Sternberg, Ulrich, E-mail: ulrich.sternberg@partner.kit.edu; Witter, Raiker [Tallinn University of Technology, Technomedicum (Estonia)

    2015-11-15

    NMR data obtained by solid state NMR from anisotropic samples are used as orientational constraints in molecular dynamics simulations for determining the structure and dynamics of the PGLa peptide within a membrane environment. For the simulation the recently developed molecular dynamics with orientational constraints technique (MDOC) is used. This method introduces orientation dependent pseudo-forces into the COSMOS-NMR force field. Acting during a molecular dynamics simulation these forces drive molecular rotations, re-orientations and folding in such a way that the motional time-averages of the tensorial NMR properties are consistent with the experimentally measured NMR parameters. This MDOC strategy does not depend on the initial choice of atomic coordinates, and is in principle suitable for any flexible and mobile kind of molecule; and it is of course possible to account for flexible parts of peptides or their side-chains. MDOC has been applied to the antimicrobial peptide PGLa and a related dimer model. With these simulations it was possible to reproduce most NMR parameters within the experimental error bounds. The alignment, conformation and order parameters of the membrane-bound molecule and its dimer were directly derived with MDOC from the NMR data. Furthermore, this new approach yielded for the first time the distribution of segmental orientations with respect to the membrane and the order parameter tensors of the dimer systems. It was demonstrated the deuterium splittings measured at the peptide to lipid ratio of 1/50 are consistent with a membrane spanning orientation of the peptide.

  20. Efficient dynamic simulation of flexible link manipulators with PID control

    NARCIS (Netherlands)

    Aarts, Ronald G.K.M.; Jonker, Jan B.; Mook, D.T.; Balachandran, B.

    2001-01-01

    For accurate simulations of the dynamic behavior of flexible manipulators the combination of a perturbation method and modal analysis is proposed. First, the vibrational motion is modeled as a first-order perturbation of a nominal rigid link motion. The vibrational motion is then described by a set

  1. Ab initio molecular dynamics simulation of laser melting of silicon

    NARCIS (Netherlands)

    Silvestrelli, P.-L.; Alavi, A.; Parrinello, M.; Frenkel, D.

    1996-01-01

    The method of ab initio molecular dynamics, based on finite temperature density functional theory, is used to simulate laser heating of crystal silicon. We have found that a high concentration of excited electrons dramatically weakens the covalent bond. As a result, the system undergoes a melting tr

  2. Simulating Poverty and Inequality Dynamics in Developing Countries

    Science.gov (United States)

    Ansoms, An; Geenen, Sara

    2012-01-01

    This article considers how the simulation game of DEVELOPMENT MONOPOLY provides insight into poverty and inequality dynamics in a development context. It first discusses how the game is rooted in theoretical and conceptual frameworks on poverty and inequality. Subsequently, it reflects on selected playing experiences, with special focus on the…

  3. Benchmark of Schemes for Multiscale Molecular Dynamics Simulations

    NARCIS (Netherlands)

    Goga, N.; Melo, M. N.; Rzepiela, A. J.; de Vries, Alex; Hadar, A.; Marrink, S. J.; Berendsen, Herman

    2015-01-01

    In multiscale molecular dynamics simulations the accuracy of detailed models is combined with the efficiency of a reduced representation. For several applications - namely those of sampling enhancement - it is desirable to combine fine-grained (FG) and coarse-grained (CG) approaches into a single hy

  4. Brownian dynamics simulations of nanosheet solutions under shear.

    Science.gov (United States)

    Xu, Yueyi; Green, Micah J

    2014-07-14

    The flow-induced conformation dynamics of nanosheets are simulated using a Brownian Dynamics (BD) formulation applied to a bead-rod sheetlike molecular model. This is the first-ever use of BD to simulate flow-induced dynamics of two-dimensional structures. Using this framework, we simulate dilute suspensions of coarse-grained nanosheets and compute conformation dynamics for simple shear flow. The data show power law scaling relationships between nanosheet parameters (such as bending moduli and molecular weight) and the resulting intrinsic viscosity and conformation. For nonzero bending moduli, an effective dimension of 2.77 at equilibrium is calculated from the scaling relationship between radius of gyration and molecular weight. We also find that intrinsic viscosity varies with molecular weight with an exponent of 2.12 ± 0.23; this dependence is significantly larger than those found for linear polymers. Weak shear thinning is observed at high Weissenberg number (Wi). This simulation method provides a computational basis for developing manufacturing processes for nanosheet-derived materials by relating flow forces and nanosheet parameters to the resulting material morphology.

  5. Molecular dynamics simulations of barrier crossings in the condensed phase

    NARCIS (Netherlands)

    den Otter, Wouter K.

    1998-01-01

    The isomerisation rates of a calix[4]arene in vacuo and in two solvents have been computed by means of molecular dynamics simulations (MD). In MD the equations of classical mechanics are used to calculate the motion of the reacting molecule and the surrounding solvent molecules. Thus, the intricate

  6. A Dynamic Simulation Game (UNIGAME) for Strategic University Management.

    Science.gov (United States)

    Barlas, Yaman; Diker, Vedat Guclu

    2000-01-01

    Presents an interactive simulation model on which the academic aspects of university management can be analyzed and alternative management strategies tested. Focuses specifically on long-term, dynamic, strategic management problems and yields performance measures about the fundamental activities in a university that can support strategic…

  7. Computational Fluid Dynamics and Building Energy Performance Simulation

    DEFF Research Database (Denmark)

    Nielsen, Peter Vilhelm; Tryggvason, T.

    1998-01-01

    An interconnection between a building energy performance simulation program and a Computational Fluid Dynamics program (CFD) for room air distribution will be introduced for improvement of the predictions of both the energy consumption and the indoor environment. The building energy performance...

  8. Molecular dynamics simulations of lipid vesicle fusion in atomic detail

    NARCIS (Netherlands)

    Knecht, Volker; Marrink, Siewert-Jan

    The fusion of a membrane-bounded vesicle with a target membrane is a key step in intracellular trafficking, exocytosis, and drug delivery. Molecular dynamics simulations have been used to study the fusion of small unilamellar vesicles composed of a dipalmitoyl-phosphatidylcholine (DPPC)/palmitic

  9. Molecular dynamics simulations of oscillatory flows in microfluidic channels

    DEFF Research Database (Denmark)

    Hansen, J.S.; Ottesen, Johnny T.

    2006-01-01

    In this paper we apply the direct non-equilibrium molecular dynamics technique to oscillatory flows of fluids in microscopic channels. Initially, we show that the microscopic simulations resemble the macroscopic predictions based on the Navier–Stokes equation very well for large channel width, high...

  10. Simulation study of water and sugar dynamics in supercooled mixtures

    Science.gov (United States)

    Molinero, Valeria; Cagin, Tahir; Goddard, William A.

    2003-03-01

    Water dynamics in concentrated carbohydrate solutions is of utmost importance in food and pharmaceutical technology, where low water mobility is desirable to slow down chemical degradation and preserve biomolecules. We have studied the microscopic mechanism of water diffusion in binary and polydisperse malto-oligosaccharides and water mixtures by means of molecular dynamics simulations. The computations were performed with a coarse grain model (M3B), derived from atomistic simulations of water and malto-oligosaccharides. The use of the M3B model permits simulations of the order of 0.1 microsecond, thus allowing us to explore water dynamics from the liquid to the deep supercooled regime. The dynamics of water confined in the sugar matrix is slowed down with respect to bulk water. We found that at low moisture content and low temperature, ranslational diffusion of water and glucose rotation proceed through a hopping-diffusion mechanism. Moreover, we found water mobility to be heterogeneous: there is a broad distribution of time scales for different water molecules in the mixtures. We discuss whether there is a relationship between the heterogeneous structure of these mixtures in the sub-nanometer scale and the heterogeneous dynamics of water molecules.

  11. Dynamic simulation for effective workforce management in new product development

    Directory of Open Access Journals (Sweden)

    M. Mutingi

    2012-10-01

    Full Text Available Effective planning and management of workforce for new product development (NPD projects is a great challenge to many organisations, especially in the presence of engineering changes during the product development process. The management objective in effective workforce management is to recruit, develop and deploy the right people at the right place at the right time so as to fulfill organizational objectives. In this paper, we propose a dynamic simulation model to address the workforce management problem in a typical NPD project consisting of design, prototyping, and production phases. We assume that workforce demand is a function of project work remaining and the current available skill pool. System dynamics simulation concepts are used to capture the causality relationships and feedback loops in the workforce system from a systems thinking. The evaluation of system dynamics simulation reveals the dynamic behaviour in NPD workforce management systems and shows how adaptive dynamic recruitment and training decisions can effectively balance the workforce system during the NPD process.

  12. A Methodology for the Design of Application-Specific Cyber-Physical Social Sensing Co-Simulators.

    Science.gov (United States)

    Sánchez, Borja Bordel; Alcarria, Ramón; Sánchez-Picot, Álvaro; Sánchez-de-Rivera, Diego

    2017-09-22

    Cyber-Physical Social Sensing (CPSS) is a new trend in the context of pervasive sensing. In these new systems, various domains coexist in time, evolve together and influence each other. Thus, application-specific tools are necessary for specifying and validating designs and simulating systems. However, nowadays, different tools are employed to simulate each domain independently. Mainly, the cause of the lack of co-simulation instruments to simulate all domains together is the extreme difficulty of combining and synchronizing various tools. In order to reduce that difficulty, an adequate architecture for the final co-simulator must be selected. Therefore, in this paper the authors investigate and propose a methodology for the design of CPSS co-simulation tools. The paper describes the four steps that software architects should follow in order to design the most adequate co-simulator for a certain application, considering the final users' needs and requirements and various additional factors such as the development team's experience. Moreover, the first practical use case of the proposed methodology is provided. An experimental validation is also included in order to evaluate the performing of the proposed co-simulator and to determine the correctness of the proposal.

  13. A Methodology for the Design of Application-Specific Cyber-Physical Social Sensing Co-Simulators

    Directory of Open Access Journals (Sweden)

    Borja Bordel Sánchez

    2017-09-01

    Full Text Available Cyber-Physical Social Sensing (CPSS is a new trend in the context of pervasive sensing. In these new systems, various domains coexist in time, evolve together and influence each other. Thus, application-specific tools are necessary for specifying and validating designs and simulating systems. However, nowadays, different tools are employed to simulate each domain independently. Mainly, the cause of the lack of co-simulation instruments to simulate all domains together is the extreme difficulty of combining and synchronizing various tools. In order to reduce that difficulty, an adequate architecture for the final co-simulator must be selected. Therefore, in this paper the authors investigate and propose a methodology for the design of CPSS co-simulation tools. The paper describes the four steps that software architects should follow in order to design the most adequate co-simulator for a certain application, considering the final users’ needs and requirements and various additional factors such as the development team’s experience. Moreover, the first practical use case of the proposed methodology is provided. An experimental validation is also included in order to evaluate the performing of the proposed co-simulator and to determine the correctness of the proposal.

  14. Development and Application of a Clinical Microsystem Simulation Methodology for Human Factors-Based Research of Alarm Fatigue.

    Science.gov (United States)

    Kobayashi, Leo; Gosbee, John W; Merck, Derek L

    2017-07-01

    (1) To develop a clinical microsystem simulation methodology for alarm fatigue research with a human factors engineering (HFE) assessment framework and (2) to explore its application to the comparative examination of different approaches to patient monitoring and provider notification. Problems with the design, implementation, and real-world use of patient monitoring systems result in alarm fatigue. A multidisciplinary team is developing an open-source tool kit to promote bedside informatics research and mitigate alarm fatigue. Simulation, HFE, and computer science experts created a novel simulation methodology to study alarm fatigue. Featuring multiple interconnected simulated patient scenarios with scripted timeline, "distractor" patient care tasks, and triggered true and false alarms, the methodology incorporated objective metrics to assess provider and system performance. Developed materials were implemented during institutional review board-approved study sessions that assessed and compared an experimental multiparametric alerting system with a standard monitor telemetry system for subject response, use characteristics, and end-user feedback. A four-patient simulation setup featuring objective metrics for participant task-related performance and response to alarms was developed along with accompanying structured HFE assessment (questionnaire and interview) for monitor systems use testing. Two pilot and four study sessions with individual nurse subjects elicited true alarm and false alarm responses (including diversion from assigned tasks) as well as nonresponses to true alarms. In-simulation observation and subject questionnaires were used to test the experimental system's approach to suppressing false alarms and alerting providers. A novel investigative methodology applied simulation and HFE techniques to replicate and study alarm fatigue in controlled settings for systems assessment and experimental research purposes.

  15. 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.

  16. Acoustic properties in glycerol glass-former: Molecular dynamics simulation

    Science.gov (United States)

    Busselez, Remi; Pezeril, Thomas; Institut des Materiaux et Molecules du Mans Team

    2013-03-01

    Study of high-frequency collective dynamics around TeraHertz region in glass former has been a subject of intense investigations and debates over the past decade. In particular, the presence of the Boson peak characteristic of glassy material and its relation to other glass anomalies. Recently, experiments and simulations have underlined possible relation between Boson peak and transverse acoustic modes in glassy materials. In particular, simulations of simple Lennard Jones glass former have shown a relation between Ioffe-Regel criterion in transverse modes and Boson peak. We present here molecular dynamics simulation on high frequency dynamics of glycerol. In order to study mesoscopic order (0.5-5nm-1), we made use of large simulation box containing 80000 atoms. Analysis of collective longitudinal and transverse acoustic modes shows striking similarities in comparison with simulation of Lennard-Jones particles. In particular, it seems that a connection may exist between Ioffe-Regel criterion for transverse modes and Bose Peak frequency. However,in our case we show that this connection may be related with structural correlation arising from molecular clusters.

  17. Two-dimensional fully dynamic SEM simulations of the 2011 Tohoku earthquake cycle

    Science.gov (United States)

    Shimizu, H.; Hirahara, K.

    2014-12-01

    Earthquake cycle simulations have been performed to successfully reproduce the historical earthquake occurrences. Most of them are quasi-dynamic, where inertial effects are approximated using the radiation damping proposed by Rice [1993]. Lapusta et al. [2000, 2009] developed a methodology capable of the detailed description of seismic and aseismic slip and gradual process of earthquake nucleation in the entire earthquake cycle. Their fully dynamic simulations have produced earthquake cycles considerably different from quasi-dynamic ones. Those simulations have, however, never been performed for interplate earthquakes at subduction zones. Many studies showed that on dipping faults such as interplate earthquakes at subduction zones, normal stress is changed during faulting due to the interaction with Earth's free surface. This change in normal stress not only affects the earthquake rupture process, but also causes the residual stress variation that might affect the long-term histories of earthquake cycle. Accounting for such effects, we perform two-dimensional simulations of the 2011 Tohoku earthquake cycle. Our model is in-plane and a laboratory derived rate and state friction acts on a dipping fault embedded on an elastic half-space that reaches the free surface. We extended the spectral element method (SEM) code [Ampuero, 2002] to incorporate a conforming mesh of triangles and quadrangles introduced in Komatitsch et al. [2001], which enables us to analyze the complex geometry with ease. The problem is solved by the methodology almost the same as Kaneko et al. [2011], which is the combined scheme switching in turn a fully dynamic SEM and a quasi-static SEM. The difference is the dip-slip thrust fault in our study in contrast to the vertical strike slip fault. With this method, we can analyze how the dynamic rupture with surface breakout interacting with the free surface affects the long-term earthquake cycle. We discuss the fully dynamic earthquake cycle results

  18. 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).

  19. 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.

  20. Parallel alternating direction preconditioner for isogeometric simulations of explicit dynamics

    KAUST Repository

    Łoś, Marcin

    2015-04-27

    In this paper we present a parallel implementation of the alternating direction preconditioner for isogeometric simulations of explicit dynamics. The Alternating Direction Implicit (ADI) algorithm, belongs to the category of matrix-splitting iterative methods, was proposed almost six decades ago for solving parabolic and elliptic partial differential equations, see [1–4]. The new version of this algorithm has been recently developed for isogeometric simulations of two dimensional explicit dynamics [5] and steady-state diffusion equations with orthotropic heterogenous coefficients [6]. In this paper we present a parallel version of the alternating direction implicit algorithm for three dimensional simulations. The algorithm has been incorporated as a part of PETIGA an isogeometric framework [7] build on top of PETSc [8]. We show the scalability of the parallel algorithm on STAMPEDE linux cluster up to 10,000 processors, as well as the convergence rate of the PCG solver with ADI algorithm as preconditioner.

  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. Simulation of stochastic network dynamics via entropic matching.

    Science.gov (United States)

    Ramalho, Tiago; Selig, Marco; Gerland, Ulrich; Ensslin, Torsten A

    2013-02-01

    The simulation of complex stochastic network dynamics arising, for instance, from models of coupled biomolecular processes remains computationally challenging. Often, the necessity to scan a model's dynamics over a large parameter space renders full-fledged stochastic simulations impractical, motivating approximation schemes. Here we propose an approximation scheme which improves upon the standard linear noise approximation while retaining similar computational complexity. The underlying idea is to minimize, at each time step, the Kullback-Leibler divergence between the true time evolved probability distribution and a Gaussian approximation (entropic matching). This condition leads to ordinary differential equations for the mean and the covariance matrix of the Gaussian. For cases of weak nonlinearity, the method is more accurate than the linear method when both are compared to stochastic simulations.

  3. Understanding water: Molecular dynamics simulations of solubilized and crystallized myoglobin

    Energy Technology Data Exchange (ETDEWEB)

    Wei Gu; Garcia, A.E.; Schoenborn, B.P. [Los Alamos National Laboratory, NM (United States)

    1994-12-31

    Molecular dynamics simulations were performed on CO myoglobin to evaluate the stability of the bound water molecules as determined in a neutron diffraction analysis. The myoglobin structure derived from the neutron analysis provided the starting coordinate set used in the simulations. The simulations show that only a few water molecules are tightly bound to protein atoms, while most solvent molecules are labile, breaking and reforming hydrogen bonds. Comparison between myoglobin in solution and in a single crystal highlighted some of the packing effects on the solvent structure and shows that water solvent plays an indispensable role in protein dynamics and structural stability. The described observations explain some of the differences in the experimental results of protein hydration as observed in NMR, neutron and X-ray diffraction studies.

  4. Ultrascale simulations of non-smooth granular dynamics

    Science.gov (United States)

    Preclik, Tobias; Rüde, Ulrich

    2015-06-01

    This article presents new algorithms for massively parallel granular dynamics simulations on distributed memory architectures using a domain partitioning approach. Collisions are modelled with hard contacts in order to hide their micro-dynamics and thus to extend the time and length scales that can be simulated. The global multi-contact problem is solved using a non-linear block Gauss-Seidel method that is conforming to the subdomain structure. The parallel algorithms employ a sophisticated protocol between processors that delegate algorithmic tasks such as contact treatment and position integration uniquely and robustly to the processors. Communication overhead is minimized through aggressive message aggregation, leading to excellent strong and weak scaling. The robustness and scalability is assessed on three clusters including two peta-scale supercomputers with up to 458,752 processor cores. The simulations can reach unprecedented resolution of up to ten billion () non-spherical particles and contacts.

  5. Ultrascale Simulations of Non-smooth Granular Dynamics

    CERN Document Server

    Preclik, Tobias

    2015-01-01

    This article presents new algorithms for massively parallel granular dynamics simulations on distributed memory architectures using a domain partitioning approach. Collisions are modelled with hard contacts in order to hide their micro-dynamics and thus to extend the time and length scales that can be simulated. The multi-contact problem is solved using a non-linear block Gauss-Seidel method that is conforming to the subdomain structure. The parallel algorithms employ a sophisticated protocol between processors that delegate algorithmic tasks such as contact treatment and position integration uniquely and robustly to the processors. Communication overhead is minimized through aggressive message aggregation, leading to excellent strong and weak scaling. The robustness and scalability is assessed on three clusters including two peta-scale supercomputers with up to 458752 processor cores. The simulations can reach unprecedented resolution of up to ten billion non-spherical particles and contacts.

  6. Ice Formation on Kaolinite: Insights from Molecular Dynamics Simulations

    CERN Document Server

    Sosso, Gabriele C; Zen, Andrea; Pedevilla, Philipp; Michaelides, Angelos

    2016-01-01

    The formation of ice affects many aspects of our everyday life as well as technologies such as cryotherapy and cryopreservation. Foreign substances almost always aid water freezing through heterogeneous ice nucleation, but the molecular details of this process remain largely unknown. In fact, insight into the microscopic mechanism of ice formation on different substrates is difficult to obtain even via state-of-the-art experimental techniques. At the same time, atomistic simulations of heterogeneous ice nucleation frequently face extraordinary challenges due to the complexity of the water-substrate interaction and the long timescales that characterize nucleation events. Here, we have investigated several aspects of molecular dynamics simulations of heterogeneous ice nucleation considering as a prototypical ice nucleating material the clay mineral kaolinite, which is of relevance in atmospheric science. We show via seeded molecular dynamics simulations that ice nucleation on the hydroxylated (001) face of kaol...

  7. Information diversity in structure and dynamics of simulated neuronal networks.

    Science.gov (United States)

    Mäki-Marttunen, Tuomo; Aćimović, Jugoslava; Nykter, Matti; Kesseli, Juha; Ruohonen, Keijo; Yli-Harja, Olli; Linne, Marja-Leena

    2011-01-01

    Neuronal networks exhibit a wide diversity of structures, which contributes to the diversity of the dynamics therein. The presented work applies an information theoretic framework to simultaneously analyze structure and dynamics in neuronal networks. Information diversity within the structure and dynamics of a neuronal network is studied using the normalized compression distance. To describe the structure, a scheme for generating distance-dependent networks with identical in-degree distribution but variable strength of dependence on distance is presented. The resulting network structure classes possess differing path length and clustering coefficient distributions. In parallel, comparable realistic neuronal networks are generated with NETMORPH simulator and similar analysis is done on them. To describe the dynamics, network spike trains are simulated using different network structures and their bursting behaviors are analyzed. For the simulation of the network activity the Izhikevich model of spiking neurons is used together with the Tsodyks model of dynamical synapses. We show that the structure of the simulated neuronal networks affects the spontaneous bursting activity when measured with bursting frequency and a set of intraburst measures: the more locally connected networks produce more and longer bursts than the more random networks. The information diversity of the structure of a network is greatest in the most locally connected networks, smallest in random networks, and somewhere in between in the networks between order and disorder. As for the dynamics, the most locally connected networks and some of the in-between networks produce the most complex intraburst spike trains. The same result also holds for sparser of the two considered network densities in the case of full spike trains.

  8. Integrating atomistic molecular dynamics simulations, experiments, and network analysis to study protein dynamics

    DEFF Research Database (Denmark)

    Papaleo, Elena

    2015-01-01

    In the last years, we have been observing remarkable improvements in the field of protein dynamics. Indeed, we can now study protein dynamics in atomistic details over several timescales with a rich portfolio of experimental and computational techniques. On one side, this provides us with the pos......In the last years, we have been observing remarkable improvements in the field of protein dynamics. Indeed, we can now study protein dynamics in atomistic details over several timescales with a rich portfolio of experimental and computational techniques. On one side, this provides us...... simulations with attention to the effects that can be propagated over long distances and are often associated to important biological functions. In this context, approaches inspired by network analysis can make an important contribution to the analysis of molecular dynamics simulations....

  9. Research on hyperspectral dynamic scene and image sequence simulation

    Science.gov (United States)

    Sun, Dandan; Liu, Fang; Gao, Jiaobo; Sun, Kefeng; Hu, Yu; Li, Yu; Xie, Junhu; Zhang, Lei

    2016-10-01

    This paper presents a simulation method of hyperspectral dynamic scene and image sequence for hyperspectral equipment evaluation and target detection algorithm. Because of high spectral resolution, strong band continuity, anti-interference and other advantages, in recent years, hyperspectral imaging technology has been rapidly developed and is widely used in many areas such as optoelectronic target detection, military defense and remote sensing systems. Digital imaging simulation, as a crucial part of hardware in loop simulation, can be applied to testing and evaluation hyperspectral imaging equipment with lower development cost and shorter development period. Meanwhile, visual simulation can produce a lot of original image data under various conditions for hyperspectral image feature extraction and classification algorithm. Based on radiation physic model and material characteristic parameters this paper proposes a generation method of digital scene. By building multiple sensor models under different bands and different bandwidths, hyperspectral scenes in visible, MWIR, LWIR band, with spectral resolution 0.01μm, 0.05μm and 0.1μm have been simulated in this paper. The final dynamic scenes have high real-time and realistic, with frequency up to 100 HZ. By means of saving all the scene gray data in the same viewpoint image sequence is obtained. The analysis results show whether in the infrared band or the visible band, the grayscale variations of simulated hyperspectral images are consistent with the theoretical analysis results.

  10. Coupling all-atom molecular dynamics simulations of ions in water with Brownian dynamics

    CERN Document Server

    Erban, Radek

    2015-01-01

    Molecular dynamics (MD) simulations of ions (K$^+$, Na$^+$, Ca$^{2+}$ and Cl$^-$) in aqueous solutions are investigated. Water is described using the SPC/E model. A stochastic coarse-grained description for ion behaviour is presented and parameterized using MD simulations. It is given as a system of coupled stochastic and ordinary differential equations, describing the ion position, velocity and acceleration. The stochastic coarse-grained model provides an intermediate description between all-atom MD simulations and Brownian dynamics (BD) models. It is used to develop a multiscale method which uses all-atom MD simulations in parts of the computational domain and (less detailed) BD simulations in the remainder of the domain.

  11. Quantum dynamical simulation of photoinduced electron transfer processes in dye-semiconductor systems: theory and application to coumarin 343 at TiO2

    Science.gov (United States)

    Li, Jingrui; Kondov, Ivan; Wang, Haobin; Thoss, Michael

    2015-04-01

    A recently developed methodology to simulate photoinduced electron transfer processes at dye-semiconductor interfaces is outlined. The methodology employs a first-principles-based model Hamiltonian and accurate quantum dynamics simulations using the multilayer multiconfiguration time-dependent Hartree approach. This method is applied to study electron injection in the dye-semiconductor system coumarin 343-TiO2. Specifically, the influence of electronic-vibrational coupling is analyzed. Extending previous work, we consider the influence of Dushinsky rotation of the normal modes as well as anharmonicities of the potential energy surfaces on the electron transfer dynamics.

  12. Simulation and Experimental Investigation of Structural Dynamic Frequency Characteristics Control

    Directory of Open Access Journals (Sweden)

    Bing Li

    2012-04-01

    Full Text Available In general, mechanical equipment such as cars, airplanes, and machine tools all operate with constant frequency characteristics. These constant working characteristics should be controlled if the dynamic performance of the equipment demands improvement or the dynamic characteristics is intended to change with different working conditions. Active control is a stable and beneficial method for this, but current active control methods mainly focus on vibration control for reducing the vibration amplitudes in the time domain or frequency domain. In this paper, a new method of dynamic frequency characteristics active control (DFCAC is presented for a flat plate, which can not only accomplish vibration control but also arbitrarily change the dynamic characteristics of the equipment. The proposed DFCAC algorithm is based on a neural network including two parts of the identification implement and the controller. The effectiveness of the DFCAC method is verified by several simulation and experiments, which provide desirable results.

  13. 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.

  14. 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.

  15. Dynamic simulation on rubber spring supporting equipment of vibrating screen

    Institute of Scientific and Technical Information of China (English)

    SU Rong-hua; PENG Chen-yu

    2011-01-01

    By ANSYS, dynamic simulation analysis of rubber spring supporting equipment used in vibrating screen was made. The modal frequency, mode, and harmonic displacement under working frequency were obtained. Variation of rubber spring supporting equipment's dynamic performance was discussed first, which is under the condition of existing spring stiffness difference and exciting force bias. Also, the quantitative calculation formulas were given. The results indicate that the performance of vibrating screen is closely related with rubber spring supporting equipment's dynamic performance. Differences of springs' stiffness coefficients reduce the modal frequency reduced, decrease the dynamic stiffness, and increase vibration displacement. Exciting force bias induces a larger lateral displacement. When rubber springs' stiffness coefficients exist, differences and lateral force accounts for 5% in total exciting force; rubber spring supporting equipment's side swing is larger than 1 mm, exceeding the side swing limit.

  16. Synthesis of recurrent neural networks for dynamical system simulation.

    Science.gov (United States)

    Trischler, Adam P; D'Eleuterio, Gabriele M T

    2016-08-01

    We review several of the most widely used techniques for training recurrent neural networks to approximate dynamical systems, then describe a novel algorithm for this task. The algorithm is based on an earlier theoretical result that guarantees the quality of the network approximation. We show that a feedforward neural network can be trained on the vector-field representation of a given dynamical system using backpropagation, then recast it as a recurrent network that replicates the original system's dynamics. After detailing this algorithm and its relation to earlier approaches, we present numerical examples that demonstrate its capabilities. One of the distinguishing features of our approach is that both the original dynamical systems and the recurrent networks that simulate them operate in continuous time.

  17. Analysis of simulation methodology for calculation of the heat of transport for vacancy thermodiffusion

    Energy Technology Data Exchange (ETDEWEB)

    Tucker, William C.; Schelling, Patrick K., E-mail: patrick.schelling@ucf.edu [Advanced Material Processing and Analysis Center and Department of Physics, University of Central Florida, 4000 Central Florida Blvd., Orlando, Florida 32816 (United States)

    2014-07-14

    Computation of the heat of transport Q{sub a}{sup *} in monatomic crystalline solids is investigated using the methodology first developed by Gillan [J. Phys. C: Solid State Phys. 11, 4469 (1978)] and further developed by Grout and coworkers [Philos. Mag. Lett. 74, 217 (1996)], referred to as the Grout-Gillan method. In the case of pair potentials, the hopping of a vacancy results in a heat wave that persists for up to 10 ps, consistent with previous studies. This leads to generally positive values for Q{sub a}{sup *} which can be quite large and are strongly dependent on the specific details of the pair potential. By contrast, when the interactions are described using the embedded atom model, there is no evidence of a heat wave, and Q{sub a}{sup *} is found to be negative. This demonstrates that the dynamics of vacancy hopping depends strongly on the details of the empirical potential. However, the results obtained here are in strong disagreement with experiment. Arguments are presented which demonstrate that there is a fundamental error made in the Grout-Gillan method due to the fact that the ensemble of states only includes successful atom hops and hence does not represent an equilibrium ensemble. This places the interpretation of the quantity computed in the Grout-Gillan method as the heat of transport in doubt. It is demonstrated that trajectories which do not yield hopping events are nevertheless relevant to computation of the heat of transport Q{sub a}{sup *}.

  18. Methodology Development of a Gas-Liquid Dynamic Flow Regime Transition Model

    Science.gov (United States)

    Doup, Benjamin Casey

    Current reactor safety analysis codes, such as RELAP5, TRACE, and CATHARE, use flow regime maps or flow regime transition criteria that were developed for static fully-developed two-phase flows to choose interfacial transfer models that are necessary to solve the two-fluid model. The flow regime is therefore difficult to identify near the flow regime transitions, in developing two-phase flows, and in transient two-phase flows. Interfacial area transport equations were developed to more accurately predict the dynamic nature of two-phase flows. However, other model coefficients are still flow regime dependent. Therefore, an accurate prediction of the flow regime is still important. In the current work, the methodology for the development of a dynamic flow regime transition model that uses the void fraction and interfacial area concentration obtained by solving three-field the two-fluid model and two-group interfacial area transport equation is investigated. To develop this model, detailed local experimental data are obtained, the two-group interfacial area transport equations are revised, and a dynamic flow regime transition model is evaluated using a computational fluid dynamics model. Local experimental data is acquired for 63 different flow conditions in bubbly, cap-bubbly, slug, and churn-turbulent flow regimes. The measured parameters are the group-1 and group-2 bubble number frequency, void fraction, interfacial area concentration, and interfacial bubble velocities. The measurements are benchmarked by comparing the prediction of the superficial gas velocities, determined using the local measurements with those determined from volumetric flow rate measurements and the agreement is generally within +/-20%. The repeatability four-sensor probe construction process is within +/-10%. The repeatability of the measurement process is within +/-7%. The symmetry of the test section is examined and the average agreement is within +/-5.3% at z/D = 10 and +/-3.4% at z/D = 32

  19. NETIMIS: Dynamic Simulation of Health Economics Outcomes Using Big Data.

    Science.gov (United States)

    Johnson, Owen A; Hall, Peter S; Hulme, Claire

    2016-02-01

    Many healthcare organizations are now making good use of electronic health record (EHR) systems to record clinical information about their patients and the details of their healthcare. Electronic data in EHRs is generated by people engaged in complex processes within complex environments, and their human input, albeit shaped by computer systems, is compromised by many human factors. These data are potentially valuable to health economists and outcomes researchers but are sufficiently large and complex enough to be considered part of the new frontier of 'big data'. This paper describes emerging methods that draw together data mining, process modelling, activity-based costing and dynamic simulation models. Our research infrastructure includes safe links to Leeds hospital's EHRs with 3 million secondary and tertiary care patients. We created a multidisciplinary team of health economists, clinical specialists, and data and computer scientists, and developed a dynamic simulation tool called NETIMIS (Network Tools for Intervention Modelling with Intelligent Simulation; http://www.netimis.com ) suitable for visualization of both human-designed and data-mined processes which can then be used for 'what-if' analysis by stakeholders interested in costing, designing and evaluating healthcare interventions. We present two examples of model development to illustrate how dynamic simulation can be informed by big data from an EHR. We found the tool provided a focal point for multidisciplinary team work to help them iteratively and collaboratively 'deep dive' into big data.

  20. Dynamic testing of learning potential in adults with cognitive impairments: A systematic review of methodology and predictive value.

    NARCIS (Netherlands)

    Boosman, H.; Bovend'Eerdt, T.J.; Visser-Meily, J.M.; Nijboer, T.C.W.; Van heugten, C.M.

    2016-01-01

    Dynamic testing includes procedures that examine the effects of brief training on test performance where pre- to post-training change reflects patients' learning potential. The objective of this systematic review was to provide clinicians and researchers insight into the concept and methodology of

  1. Molecular-dynamics simulation of a ceramide bilayer

    Science.gov (United States)

    Pandit, Sagar A.; Scott, H. Larry

    2006-01-01

    Ceramide is the simplest lipid in the biologically important class of glycosphingolipids. Ceramide is an important signaling molecule and a major component of the strateum corneum layer in the skin. In order to begin to understand the biophysical properties of ceramide, we have carried out a molecular-dynamics simulation of a hydrated 16:0 ceramide lipid bilayer at 368K (5° above the main phase transition). In this paper we describe the simulation and present the resulting properties of the bilayer. We compare the properties of the simulated ceramide bilayer to an earlier simulation of 18:0 sphingomyelin, and we discuss the results as they relate to experimental data for ceramide and other sphingolipids. The most significant differences arise at the lipid/water interface, where the lack of a large ceramide polar group leads to a different electron density and a different electrostatic potential but, surprisingly, not a different overall "dipole potential," when ceramide is compared to sphingomyelin.

  2. Determination of Reference Chemical Potential Using Molecular Dynamics Simulations

    Directory of Open Access Journals (Sweden)

    Krishnadeo Jatkar

    2010-01-01

    Full Text Available A new method implementing molecular dynamics (MD simulations for calculating the reference properties of simple gas hydrates has been proposed. The guest molecules affect interaction between adjacent water molecules distorting the hydrate lattice, which requires diverse values of reference properties for different gas hydrates. We performed simulations to validate the experimental data for determining Δ0, the chemical potential difference between water and theoretical empty cavity at the reference state, for structure II type gas hydrates. Simulations have also been used to observe the variation of the hydrate unit cell volume with temperature. All simulations were performed using TIP4P water molecules at the reference temperature and pressure conditions. The values were close to the experimental values obtained by the Lee-Holder model, considering lattice distortion.

  3. Computational Fluid Dynamics and Building Energy Performance Simulation

    DEFF Research Database (Denmark)

    Nielsen, Peter V.; Tryggvason, Tryggvi

    An interconnection between a building energy performance simulation program and a Computational Fluid Dynamics program (CFD) for room air distribution will be introduced for improvement of the predictions of both the energy consumption and the indoor environment. The building energy performance...... simulation program requires a detailed description of the energy flow in the air movement which can be obtained by a CFD program. The paper describes an energy consumption calculation in a large building, where the building energy simulation program is modified by CFD predictions of the flow between three...... program and a building energy performance simulation program will improve both the energy consumption data and the prediction of thermal comfort and air quality in a selected area of the building....

  4. Molecular Dynamics Simulations of Helium Behaviour in Titanium Crystals

    Institute of Scientific and Technical Information of China (English)

    SUN Tie-Ying; LONG Xing-Gui; WANG Jun; HOU Qing; WU Zhong-Cheng; PENG Shu-Ming; LUO Shun-Zhong

    2008-01-01

    Molecular dynamics simulations are performed to investigate the behaviour of helium atoms in titanium at a temperature of 300 K.The nucleation and growth of helium bubble has been simulated up to 50 helium atoms.The approach to simulate the bubble growth is to add helium atoms one by one to the bubble and let the system evolve.The titanium cohesion is based on the tight binding scheme derived from the embedded atom method,and the helium-titanium interaction is characterized by fitted potential in the form of a Lennard-Jones function.The pressure in small helium bubbles is approximately calculated.The simulation results show that the pressure will decrease with the increasing bubble size,while increase with the increasing helium atoms.An analytic function about the quantitative relationship of the pressure with the bubble size and number of helium atoms is also fitted.

  5. Molecular dynamics simulation of amplitude modulation atomic force microscopy.

    Science.gov (United States)

    Hu, Xiaoli; Egberts, Philip; Dong, Yalin; Martini, Ashlie

    2015-06-12

    Molecular dynamics (MD) simulations were used to model amplitude modulation atomic force microscopy (AM-AFM). In this novel simulation, the model AFM tip responds to both tip-substrate interactions and to a sinusoidal excitation signal. The amplitude and phase shift of the tip oscillation observed in the simulation and their variation with tip-sample distance were found to be consistent with previously reported trends from experiments and theory. These simulation results were also fit to an expression enabling estimation of the energy dissipation, which was found to be smaller than that in a corresponding experiment. The difference was analyzed in terms of the effects of tip size and substrate thickness. Development of this model is the first step toward using MD to gain insight into the atomic-scale phenomena that occur during an AM-AFM measurement.

  6. Molecular Dynamics Simulations of Carbon Nanotubes in Water

    Science.gov (United States)

    Walther, J. H.; Jaffe, R.; Halicioglu, T.; Koumoutsakos, P.

    2000-01-01

    We study the hydrophobic/hydrophilic behavior of carbon nanotubes using molecular dynamics simulations. The energetics of the carbon-water interface are mainly dispersive but in the present study augmented with a carbon quadrupole term acting on the charge sites of the water. The simulations indicate that this contribution is negligible in terms of modifying the structural properties of water at the interface. Simulations of two carbon nanotubes in water display a wetting and drying of the interface between the nanotubes depending on their initial spacing. Thus, initial tube spacings of 7 and 8 A resulted in a drying of the interface whereas spacing of > 9 A remain wet during the course of the simulation. Finally, we present a novel particle-particle-particle-mesh algorithm for long range potentials which allows for general (curvilinear) meshes and "black-box" fast solvers by adopting an influence matrix technique.

  7. Prototyping Bio-Nanorobots using Molecular Dynamics Simulation

    CERN Document Server

    Hamdi, Mustapha; Ferreira, A; Mavroidis, Constantinos

    2007-01-01

    This paper presents a molecular mechanics study using a molecular dynamics software (NAMD) coupled to virtual reality (VR) techniques for intuitive Bio-NanoRobotic prototyping. Using simulated Bio-Nano environments in VR, the operator can design and characterize through physical simulation and 3-D visualization the behavior of Bio-NanoRobotic components and structures. The main novelty of the proposed simulations is based on the characterization of stiffness performances of passive joints-based deca-alanine protein molecule and active joints-based viral protein motor (VPL) in their native environment. Their use as elementary Bio-NanoRobotic components (1 dof platform) are also simulated and the results discussed.

  8. Molecular Dynamics Simulations of Carbon Nanotubes in Water

    Science.gov (United States)

    Walther, J. H.; Jaffe, R.; Halicioglu, T.; Koumoutsakos, P.

    2000-01-01

    We study the hydrophobic/hydrophilic behavior of carbon nanotubes using molecular dynamics simulations. The energetics of the carbon-water interface are mainly dispersive but in the present study augmented with a carbon quadrupole term acting on the charge sites of the water. The simulations indicate that this contribution is negligible in terms of modifying the structural properties of water at the interface. Simulations of two carbon nanotubes in water display a wetting and drying of the interface between the nanotubes depending on their initial spacing. Thus, initial tube spacings of 7 and 8 A resulted in a drying of the interface whereas spacing of > 9 A remain wet during the course of the simulation. Finally, we present a novel particle-particle-particle-mesh algorithm for long range potentials which allows for general (curvilinear) meshes and "black-box" fast solvers by adopting an influence matrix technique.

  9. Simulation of liquid dynamics in a cryogenic mobile vessels

    Directory of Open Access Journals (Sweden)

    E. Lisowski

    2010-07-01

    Full Text Available Technical gases becomes liquid in extremely low temperature ranging minus 200 °C and very high pressure what makes that transportationdevices have to perform very strict requirement. Presented paper shows selected aspect of simulation of liquefied gas sloshing in aspect of requirements that mobile vessels have to fulfill. Mobile vessel which is the object of simulation is a two shell tank with vacuum and layer insulation between shells adapted to 20 ft container. It is assigned for see, railway and road transport and have to follow all of requirements for such transportation systems. Requirements for such tank are enclosed in standard ISO 1496-3 which deals with freight containers and standard EN13530-2 that describes vacuum, cryogenic vessels. The standards EN13530-2 defines that vessels which are to be filled equal or less than 80% should be fitted with surge plates to provide vessel stability and limit dynamic loads. Additionally surge plates area has tobe at least 70% of cross section of the vessel and volume between surge plates shall be not higher than 7.5 m3. Structure of the vessel as well as the surge plate should resist of longitudinal acceleration of 2g. Additionally surge plates shall resists stresses caused by pressure distributed across the area of surge plate and the pressure shall be calculated as mass of liquid between plates and acceleration 2g. In this paper is presented way of simulation of dynamic behavior of liquefied Argon on vessel structure. A numerical methods likeComputational Fluid Dynamics (CFD and Finite Element Analysis (FEA were used for this purpose. Combination of both tools allowedto get pick value of dynamic pressure that arising during acceleration of 2g, which was assumed is 0.2 s and investigate resistance of vessel and container structure. Presented approach is called Fluid – Structure Interaction simulation. In CFD simulation was used Ansys CFX code, while for FEA calculations Pro/Mechanica package.

  10. Scalar mixing and strain dynamics methodologies for PIV/LIF measurements of vortex ring flows

    Science.gov (United States)

    Bouremel, Yann; Ducci, Andrea

    2017-01-01

    Fluid mixing operations are central to possibly all chemical, petrochemical, and pharmaceutical industries either being related to biphasic blending in polymerisation processes, cell suspension for biopharmaceuticals production, and fractionation of complex oil mixtures. This work aims at providing a fundamental understanding of the mixing and stretching dynamics occurring in a reactor in the presence of a vortical structure, and the vortex ring was selected as a flow paradigm of vortices commonly encountered in stirred and shaken reactors in laminar flow conditions. High resolution laser induced fluorescence and particle imaging velocimetry measurements were carried out to fully resolve the flow dissipative scales and provide a complete data set to fully assess macro- and micro-mixing characteristics. The analysis builds upon the Lamb-Oseen vortex work of Meunier and Villermaux ["How vortices mix," J. Fluid Mech. 476, 213-222 (2003)] and the engulfment model of Baldyga and Bourne ["Simplification of micromixing calculations. I. Derivation and application of new model," Chem. Eng. J. 42, 83-92 (1989); "Simplification of micromixing calculations. II. New applications," ibid. 42, 93-101 (1989)] which are valid for diffusion-free conditions, and a comparison is made between three methodologies to assess mixing characteristics. The first method is commonly used in macro-mixing studies and is based on a control area analysis by estimating the variation in time of the concentration standard deviation, while the other two are formulated to provide an insight into local segregation dynamics, by either using an iso-concentration approach or an iso-concentration gradient approach to take into account diffusion.

  11. Multi-parameter numerical simulation of dynamic monitoring of rock deformation in deep mining

    Institute of Scientific and Technical Information of China (English)

    Li Juanjuan; Hu Mingshun; Ding Enjie; Kong Wei; Pan Dongming; Chen Shenen

    2016-01-01

    The level of deformation development of surrounding rocks is a vital predictor to evaluate impending coal mine disasters and it is important to establish accurate measurements of the deformed status to ensure coal mine safety. Traditional deformation monitoring methods are mostly based on single parameter, in this paper, multiple approaches are integrated: firstly, both electric and elastic models are established, from which electric field distribution and seismic wave recording are calculated and finally, the resistivity profiles and source position information are determined using inversion methods, from which then the deformation and failure of mine floor are evaluated. According to the inversion results of both electric and seismic field signals, multiple-parameter dynamic monitoring of surrounding rock deformation in deep mine can be performed. The methodology is validated using numerical simulation results which shows that the multi-parameter dynamic monitoring methods have better results for surrounding rock deformation in deep mine monitoring than single parameter methods.

  12. 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.

  13. 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.

  14. Autoinhibitory mechanisms of ERG studied by molecular dynamics simulations

    Science.gov (United States)

    Lu, Yan; Salsbury, Freddie R.

    2015-01-01

    ERG, an ETS-family transcription factor, acts as a regulator of differentiation of early hematopoietic cells. It contains an autoinhibitory domain, which negatively regulates DNA-binding. The mechanism of autoinhibitory is still illusive. To understand the mechanism, we study the dynamical properties of ERG protein by molecular dynamics simulations. These simulations suggest that DNA binding autoinhibition associates with the internal dynamics of ERG. Specifically, we find that (1), The N-C terminal correlation in the inhibited ERG is larger than that in uninhibited ERG that contributes to the autoinhibition of DNA-binding. (2), DNA-binding changes the property of the N-C terminal correlation from being anti-correlated to correlated, that is, changing the relative direction of the correlated motions and (3), For the Ets-domain specifically, the inhibited and uninhibited forms exhibit essentially the same dynamics, but the binding of the DNA decreases the fluctuation of the Ets-domain. We also find from PCA analysis that the three systems, even with quite different dynamics, do have highly similar free energy surfaces, indicating that they share similar conformations.

  15. Dynamic testing of learning potential in adults with cognitive impairments: A systematic review of methodology and predictive value.

    Science.gov (United States)

    Boosman, Hileen; Bovend'Eerdt, Thamar J H; Visser-Meily, Johanna M A; Nijboer, Tanja C W; van Heugten, Caroline M

    2016-09-01

    Dynamic testing includes procedures that examine the effects of brief training on test performance where pre- to post-training change reflects patients' learning potential. The objective of this systematic review was to provide clinicians and researchers insight into the concept and methodology of dynamic testing and to explore its predictive validity in adult patients with cognitive impairments. The following electronic databases were searched: PubMed, PsychINFO, and Embase/Medline. Of 1141 potentially relevant articles, 24 studies met the inclusion criteria. The mean methodological quality score was 4.6 of 8. Eleven different dynamic tests were used. The majority of studies used dynamic versions of the Wisconsin Card Sorting Test. The training mostly consisted of a combination of performance feedback, reinforcement, expanded instruction, or strategy training. Learning potential was quantified using numerical (post-test score, difference score, gain score, regression residuals) and categorical (groups) indices. In five of six longitudinal studies, learning potential significantly predicted rehabilitation outcome. Three of four studies supported the added value of dynamic testing over conventional testing in predicting rehabilitation outcome. This review provides preliminary support that dynamic tests can provide a valuable addition to conventional tests to assess patients' abilities. Although promising, there was a large variability in methods used for dynamic testing and, therefore, it remains unclear which dynamic testing methods are most appropriate for patients with cognitive impairments. More research is warranted to further evaluate and refine dynamic testing methodology and to further elucidate its predictive validity concerning rehabilitation outcomes relative to other cognitive and functional status indices.

  16. Self-oscillations in dynamic systems a new methodology via two-relay controllers

    CERN Document Server

    Aguilar, Luis T; Fridman, Leonid; Iriarte, Rafael

    2015-01-01

    This monograph presents a simple and efficient two-relay control algorithm for generation of self-excited oscillations of a desired amplitude and frequency in dynamic systems. Developed by the authors, the two-relay controller consists of two relays switched by the feedback received from a linear or nonlinear system, and represents a new approach to the self-generation of periodic motions in underactuated mechanical systems. The first part of the book explains the design procedures for two-relay control using three different methodologies – the describing-function method, Poincaré maps, and the locus-of-a perturbed-relay-system method – and concludes with stability analysis of designed periodic oscillations. Two methods to ensure the robustness of two-relay control algorithms are explored in the second part, one based on the combination of the high-order sliding mode controller and backstepping, and the other on higher-order sliding-modes-based reconstruction of uncertainties and their compensation where...

  17. DYNAMIC SIMULATION OF ROTATING SHELLS COUPLED WITH LIQUID

    Institute of Scientific and Technical Information of China (English)

    Wei Fayuan; Li Shiqi; Zhong Yifang; Huang Yuying

    2001-01-01

    The dynamic behaviors of rotating shells coupled with liquid are shown. The shell under consideration has arbitrary boundary conditions and a complex shape. A modified boundary element method and finite strip technique are used to improve the computing efficiency and to guarantee the continuity conditions on the liquid-shell interaction plane. The effects of various parameters such as shell's thickness and liquid depth are investigated. Dynamic simulations are applied to several typical shell-liquid systems, and the natural frequencies, mode shapes and response of vibration are calculated numerically.

  18. Molecular dynamical simulations of melting behaviors of metal clusters

    Directory of Open Access Journals (Sweden)

    Ilyar Hamid

    2015-04-01

    Full Text Available The melting behaviors of metal clusters are studied in a wide range by molecular dynamics simulations. The calculated results show that there are fluctuations in the heat capacity curves of some metal clusters due to the strong structural competition; For the 13-, 55- and 147-atom clusters, variations of the melting points with atomic number are almost the same; It is found that for different metal clusters the dynamical stabilities of the octahedral structures can be inferred in general by a criterion proposed earlier by F. Baletto et al. [J. Chem. Phys. 116 3856 (2002] for the statically stable structures.

  19. Multi-Scale Dynamics, Control, and Simulation of Granular Spacecraft

    Science.gov (United States)

    Quadrelli, Marco B.; Basinger, Scott; Swartzlander, Grover

    2013-01-01

    In this paper, we present some ideas regarding the modeling, dynamics and control aspects of granular spacecraft. Granular spacecraft are complex multibody systems composed of a spatially disordered distribution of a large number of elements, for instance a cloud of grains in orbit. An example of application is a spaceborne observatory for exoplanet imaging, where the primary aperture is a cloud instead of a monolithic aperture. A model is proposed of a multi-scale dynamics of the grains and cloud in orbit, as well as a control approach for cloud shape maintenance and alignment, and preliminary simulation studies are carried out for the representative imaging system.

  20. 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.

  1. 3D vesicle dynamics simulations with a linearly triangulated surface

    Science.gov (United States)

    Boedec, G.; Leonetti, M.; Jaeger, M.

    2011-02-01

    Simulations of biomembranes have gained an increasing interest in the past years. Specificities of these membranes propose new challenges for the numerics. In particular, vesicle dynamics are governed by bending forces as well as a surface incompressibility constraint. A method to compute the bending force density resultant onto piecewise linearly triangulated surface meshes is described. This method is coupled with a boundary element method solver for inner and outer fluids, to compute vesicle dynamics under external flows. The surface incompressibility constraint is satisfied by the construction of a projection operator.

  2. Dynamical electron backscatter diffraction patterns. Part I: pattern simulations.

    Science.gov (United States)

    Callahan, Patrick G; De Graef, Marc

    2013-10-01

    A new approach for the simulation of dynamic electron backscatter diffraction (EBSD) patterns is introduced. The computational approach merges deterministic dynamic electron-scattering computations based on Bloch waves with a stochastic Monte Carlo (MC) simulation of the energy, depth, and directional distributions of the backscattered electrons (BSEs). An efficient numerical scheme is introduced, based on a modified Lambert projection, for the computation of the scintillator electron count as a function of the position and orientation of the EBSD detector; the approach allows for the rapid computation of an individual EBSD pattern by bi-linear interpolation of a master EBSD pattern. The master pattern stores the BSE yield as a function of the electron exit direction and exit energy and is used along with weight factors extracted from the MC simulation to obtain energy-weighted simulated EBSD patterns. Example simulations for nickel yield realistic patterns and energy-dependent trends in pattern blurring versus filter window energies are in agreement with experimental energy-filtered EBSD observations reported in the literature.

  3. Petascale Molecular Dynamics Simulations of Polymers and Liquid Crystals

    Science.gov (United States)

    Nguyen, Trung Dac; Carrillo, Jan-Michael; Brown, W. Michael

    2014-03-01

    The availability of faster and larger supercomputers and more efficient parallel algorithms now enable us to perform unprecedented simulations approaching experimental scales. Here we present two examples of our latest large-scale molecular dynamics simulations using the Titan supercomputer in the Oak Ridge Leadership Computing Facility (OLCF). In the first study, we address the rupture origin of liquid crystal thin films wetting a solid substrate. Our simulations show the key signatures of spinodal instability in isotropic and nematic films on top of thermal nucleation. Importantly, we found evidence of a common rupture mechanism independent of initial thickness and LC orientational ordering. In the second study, we used coarse-grained molecular dynamics to simulate the thermal annealing of poly(3-hexylthiophene) (P3HT) and Phenyl-C61-butyric acid methyl ester (PCBM) blends in the presence of a silicon substrate found in organic solar cells. Our simulations show different phase segregated morphologies dependent on the P3HT chain length and PCBM volume fraction in the blend. Furthermore, the ternary blend of short and long P3HT chains with PCBM affects the vertical phase segregation of PCBM decreasing its concentration in the vicinity of the substrate. U.S. DOE Contract No. DE-AC05-00OR22725.

  4. Flight Dynamic Simulation with Nonlinear Aeroelastic Interaction using the ROM-ROM Procedure Project

    Data.gov (United States)

    National Aeronautics and Space Administration — ZONA Technology, Inc. proposes to develop an integrated flight dynamics simulation capability with nonlinear aeroelastic interactions by combining a flight dynamics...

  5. Dislocation dynamics simulations of plasticity at small scales

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, Caizhi [Iowa State Univ., Ames, IA (United States)

    2010-01-01

    As metallic structures and devices are being created on a dimension comparable to the length scales of the underlying dislocation microstructures, the mechanical properties of them change drastically. Since such small structures are increasingly common in modern technologies, there is an emergent need to understand the critical roles of elasticity, plasticity, and fracture in small structures. Dislocation dynamics (DD) simulations, in which the dislocations are the simulated entities, offer a way to extend length scales beyond those of atomistic simulations and the results from DD simulations can be directly compared with the micromechanical tests. The primary objective of this research is to use 3-D DD simulations to study the plastic deformation of nano- and micro-scale materials and understand the correlation between dislocation motion, interactions and the mechanical response. Specifically, to identify what critical events (i.e., dislocation multiplication, cross-slip, storage, nucleation, junction and dipole formation, pinning etc.) determine the deformation response and how these change from bulk behavior as the system decreases in size and correlate and improve our current knowledge of bulk plasticity with the knowledge gained from the direct observations of small-scale plasticity. Our simulation results on single crystal micropillars and polycrystalline thin films can march the experiment results well and capture the essential features in small-scale plasticity. Furthermore, several simple and accurate models have been developed following our simulation results and can reasonably predict the plastic behavior of small scale materials.

  6. Molecular dynamics simulation of liquid-vapor surface tension

    Institute of Scientific and Technical Information of China (English)

    王德; ZENG; Danling; 等

    2002-01-01

    A molecular dynamics simulation model is established based on the well-known Lennard-Jones 12-6 potential function to determine the surface tension of a Lennard-Jones liquid-vapor interface.The simulation is carried out with argon as the working fluid of a given molecular number at different temperature and different truncated radius.It is found that the surface tension of a Lennard-Jones fluid is likely to be bigger for a bigger truncated radius,and tends to be constant after the truncated radius increased to a certain value.It is also found that the surface tension becomes smaller as the temperature increases.

  7. 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.

  8. Molecular dynamics simulation of peeling a DNA molecule on substrate

    Institute of Scientific and Technical Information of China (English)

    Xinghua Shi; Yong Kong; Yapu Zhao; Huajian Gao

    2005-01-01

    Molecular dynamics (MD) simulations are performed to study adhesion and peeling of a short fragment of single strand DNA (ssDNA) molecule from a graphite surface. The critical peel-off force is found to depend on both the peeling angle and the elasticity of ssDNA. For the short ssDNA strand under investigation, we show that the simulation results can be explained by a continuum model of an adhesive elastic band on substrate. The analysis suggests that it is often the peak value, rather than the mean value, of adhesion energy which determines the peeling of a nanoscale material.

  9. Molecular dynamics simulation of thermodynamical properties of copper clusters

    Institute of Scientific and Technical Information of China (English)

    Wu Zhi-Min; Wang Xin-Qiang; Yang Yuan-Yuan

    2007-01-01

    The melting and freezing processes of CuN (N = 180, 256, 360, 408, 500, 628 and 736) nanoclusters are simulated by using micro-canonical molecular dynamics simulation technique. The potential energies and the heat capacities as a function of temperature are obtained. The results reveal that the melting and freezing points increase almost linearly with the atom number in the cluster increasing. All copper nanoclusters have negative heat capacity around the melting and freezing points, and hysteresis effect in the melting/freezing transition is derived in CuN nanoclusters for the first time.

  10. The simulation of the swelling and deswelling dynamics of gels

    Science.gov (United States)

    Yamaue, Tatsuya; Taniguchi, Takashi; Doi, Masao

    We have formulated the dynamics and the simulation scheme for large deformation of gels using the stress-diffusion coupling model [Yamaue, T., Taniguchi, T., and Doi, M., 2000, AIP Conference Proceedings, Vol. 519 (AIP), p. 584]. Using this model, we have simulated the deswelling process of 2D slab thermo-responsive gels undergoing spinodal decomposition, in comparison with the conventional collective diffusion model of gel networks. We reproduced the 'plateau period' due to the surface skin formation and the pattern formations in the inner region of gels by the stress-diffusion coupling model.

  11. Dynamics simulation of electrorheological suspensions in poiseuille flow field

    Institute of Scientific and Technical Information of China (English)

    朱石沙; 罗成; 周杰; 陈娜

    2008-01-01

    Based on a modified Maxwell-Wagner model,molecular dynamics is carried out to simulate the structural changes of ER(electrorheological) suspensions in a poiseuille flow field.The simulation results show that the flow assists in the collection of particles at the electrodes under a low pressure gradient,and the negative ER effect will show under a high pressure gradient.By analyzing the relationship curves of the shear stress and the pressure gradient in different relaxation time,it is found that for the same kind of ER suspensions materials,there is an optimal dielectric relaxation frequency.

  12. Dynamic focusing approach to mixed-level simulation

    Science.gov (United States)

    Fall, Thomas C.

    1997-06-01

    The dynamic focusing approach (DFA) has been under development for several years. Its intent is to address several of the issues of mixed level simulations, particularly the aggregational issues. Though the approach requires that the system be able to be modeled within certain constraints, many systems of interest fit well within them. This approach combines a hierarchical representation of knowledge with a stochastic propagation mechanism; this provides capability to gracefully move from coarse granularity to fine granularity under user guidance. Prototype tools have been developed for engineering analysis, combat simulation and TQM process implementation. This paper gives an overview of the approach and its current status.

  13. Molecular Dynamics Simulations of Field Emission From a Planar Nanodiode

    CERN Document Server

    Torfason, Kristinn; Manolescu, Andrei

    2014-01-01

    High resolution molecular dynamics simulations with full Coulomb interactions of electrons are used to investigate field emission in planar nanodiodes. The effects of space charge and emitter radius are examined and compared to previous results concerning transition from Fowler-Nordheim to Child-Langmuir current. The Fowler-Nordheim law is used to determine the current density injected into the system and the Metropolis-Hastings algorithm to find a favourable point of emission on the emitter surface. A simple fluid like model is also developed and its results are in qualitative agreement with the simulations.

  14. The very local Hubble flow: computer simulations of dynamical history

    CERN Document Server

    Chernin, A D; Valtonen, M J; Dolgachev, V P; Domozhilova, L M; Makarov, D I

    2003-01-01

    The phenomenon of the very local ($\\le3$ Mpc) Hubble flow is studied on the basis of the data of recent precision observations. A set of computer simulations is performed to trace the trajectories of the flow galaxies back in time to the epoch of the formation of the Local Group. It is found that the `initial conditions' of the flow are drastically different from the linear velocity-distance relation. The simulations enable also to recognize the major trends of the flow evolution and identify the dynamical role of universal antigravity produced by cosmic vacuum.

  15. Molecular dynamics simulations of diffusion mechanisms in NiAl

    Energy Technology Data Exchange (ETDEWEB)

    Soule De Bas, B.; Farkas, D

    2003-03-14

    Molecular dynamics simulations of the diffusion process in ordered B2 NiAl at high temperature were performed using an embedded atom interatomic potential. Diffusion occurs through a variety of cyclic mechanisms that accomplish the motion of the vacancy through nearest neighbor jumps restoring order to the alloy at the end of the cycle. The traditionally postulated six-jump cycle is only one of the various cycles observed and some of these are quite complex. A detailed sequential analysis of the observed six-jump cycles was performed and the results are analyzed in terms of the activation energies for individual jumps calculated using molecular statics simulations.

  16. Atomistic Molecular Dynamics Simulations of Mitochondrial DNA Polymerase γ

    DEFF Research Database (Denmark)

    Euro, Liliya; Haapanen, Outi; Róg, Tomasz

    2017-01-01

    DNA polymerase γ (Pol γ) is a key component of the mitochondrial DNA replisome and an important cause of neurological diseases. Despite the availability of its crystal structures, the molecular mechanism of DNA replication, the switch between polymerase and exonuclease activities, the site...... of replisomal interactions, and functional effects of patient mutations that do not affect direct catalysis have remained elusive. Here we report the first atomistic classical molecular dynamics simulations of the human Pol γ replicative complex. Our simulation data show that DNA binding triggers remarkable...

  17. A Coupling Tool for Parallel Molecular Dynamics-Continuum Simulations

    KAUST Repository

    Neumann, Philipp

    2012-06-01

    We present a tool for coupling Molecular Dynamics and continuum solvers. It is written in C++ and is meant to support the developers of hybrid molecular - continuum simulations in terms of both realisation of the respective coupling algorithm as well as parallel execution of the hybrid simulation. We describe the implementational concept of the tool and its parallel extensions. We particularly focus on the parallel execution of particle insertions into dense molecular systems and propose a respective parallel algorithm. Our implementations are validated for serial and parallel setups in two and three dimensions. © 2012 IEEE.

  18. Molecular dynamics simulation of the viscocapillary leveling of polymer films

    CERN Document Server

    Tanis, Ioannis; Salez, Thomas; Raphaël, Elie; Maggs, Anthony C; Baschnagel, Jörg

    2016-01-01

    Surface tension-driven flow techniques have recently emerged as an efficient means of shedding light into the rheology of thin polymer films. Motivated by experimental and theoretical approaches in films bearing a varying surface topography, we present results on the viscocapillary relaxation of a square pattern at the free surface of a polymer film, using molecular dynamics simulations of a coarse-grained polymer model. Height profiles are monitored as a function of time after heating the system above its glass-transition temperature. The associated relaxation rates are in agreement with the low-Reynolds-number hydrodynamic model, thus confirming the utility of the simulation method.

  19. Unique Methodologies for Nano/Micro Manufacturing Job Training Via Desktop Supercomputer Modeling and Simulation

    Energy Technology Data Exchange (ETDEWEB)

    Kimball, Clyde [Northern Illinois Univ., DeKalb, IL (United States); Karonis, Nicholas [Northern Illinois Univ., DeKalb, IL (United States); Lurio, Laurence [Northern Illinois Univ., DeKalb, IL (United States); Piot, Philippe [Northern Illinois Univ., DeKalb, IL (United States); Xiao, Zhili [Northern Illinois Univ., DeKalb, IL (United States); Glatz, Andreas [Northern Illinois Univ., DeKalb, IL (United States); Pohlman, Nicholas [Northern Illinois Univ., DeKalb, IL (United States); Hou, Minmei [Northern Illinois Univ., DeKalb, IL (United States); Demir, Veysel [Northern Illinois Univ., DeKalb, IL (United States); Song, Jie [Northern Illinois Univ., DeKalb, IL (United States); Duffin, Kirk [Northern Illinois Univ., DeKalb, IL (United States); Johns, Mitrick [Northern Illinois Univ., DeKalb, IL (United States); Sims, Thomas [Northern Illinois Univ., DeKalb, IL (United States); Yin, Yanbin [Northern Illinois Univ., DeKalb, IL (United States)

    2012-11-21

    This project establishes an initiative in high speed (Teraflop)/large-memory desktop supercomputing for modeling and simulation of dynamic processes important for energy and industrial applications. It provides a training ground for employment of current students in an emerging field with skills necessary to access the large supercomputing systems now present at DOE laboratories. It also provides a foundation for NIU faculty to quantum leap beyond their current small cluster facilities. The funding extends faculty and student capability to a new level of analytic skills with concomitant publication avenues. The components of the Hewlett Packard computer obtained by the DOE funds create a hybrid combination of a Graphics Processing System (12 GPU/Teraflops) and a Beowulf CPU system (144 CPU), the first expandable via the NIU GAEA system to ~60 Teraflops integrated with a 720 CPU Beowulf system. The software is based on access to the NVIDIA/CUDA library and the ability through MATLAB multiple licenses to create additional local programs. A number of existing programs are being transferred to the CPU Beowulf Cluster. Since the expertise necessary to create the parallel processing applications has recently been obtained at NIU, this effort for software development is in an early stage. The educational program has been initiated via formal tutorials and classroom curricula designed for the coming year. Specifically, the cost focus was on hardware acquisitions and appointment of graduate students for a wide range of applications in engineering, physics and computer science.

  20. Dynamic simulation of urban hybrid electric vehicles; Dynamische Simulation von Stadthybridfahrzeugen

    Energy Technology Data Exchange (ETDEWEB)

    Winke, Florian; Bargende, Michael [Stuttgart Univ. (Germany). Inst. fuer Verbrennungsmotoren und Kraftfahrwesen (IVK)

    2013-09-15

    As a result of the rising requirements on the development process of modern vehicles, simulation models for the prediction of fuel efficiency have become an irreplaceable tool in the automotive industry. Especially for the design of hybrid electric drivetrains, the increasingly short development cycles can only be met by the use of efficient simulation models. At the IVK of the University of Stuttgart, different approaches to simulating the longitudinal dynamics of hybrid electric vehicles were analysed and compared within the presented project. The focus of the investigations was on urban operation. The objective was to develop a hybrid vehicle concept that allows an equitable comparison with pure battery electric vehicles. (orig.)