WorldWideScience

Sample records for dynamics simulation application

  1. Distributed dynamic simulations of networked control and building performance applications.

    Science.gov (United States)

    Yahiaoui, Azzedine

    2018-02-01

    The use of computer-based automation and control systems for smart sustainable buildings, often so-called Automated Buildings (ABs), has become an effective way to automatically control, optimize, and supervise a wide range of building performance applications over a network while achieving the minimum energy consumption possible, and in doing so generally refers to Building Automation and Control Systems (BACS) architecture. Instead of costly and time-consuming experiments, this paper focuses on using distributed dynamic simulations to analyze the real-time performance of network-based building control systems in ABs and improve the functions of the BACS technology. The paper also presents the development and design of a distributed dynamic simulation environment with the capability of representing the BACS architecture in simulation by run-time coupling two or more different software tools over a network. The application and capability of this new dynamic simulation environment are demonstrated by an experimental design in this paper.

  2. Modelling, simulation and applications of longitudinal train dynamics

    Science.gov (United States)

    Cole, Colin; Spiryagin, Maksym; Wu, Qing; Sun, Yan Quan

    2017-10-01

    Significant developments in longitudinal train simulation and an overview of the approaches to train models and modelling vehicle force inputs are firstly presented. The most important modelling task, that of the wagon connection, consisting of energy absorption devices such as draft gears and buffers, draw gear stiffness, coupler slack and structural stiffness is then presented. Detailed attention is given to the modelling approaches for friction wedge damped and polymer draft gears. A significant issue in longitudinal train dynamics is the modelling and calculation of the input forces - the co-dimensional problem. The need to push traction performances higher has led to research and improvement in the accuracy of traction modelling which is discussed. A co-simulation method that combines longitudinal train simulation, locomotive traction control and locomotive vehicle dynamics is presented. The modelling of other forces, braking propulsion resistance, curve drag and grade forces are also discussed. As extensions to conventional longitudinal train dynamics, lateral forces and coupler impacts are examined in regards to interaction with wagon lateral and vertical dynamics. Various applications of longitudinal train dynamics are then presented. As an alternative to the tradition single wagon mass approach to longitudinal train dynamics, an example incorporating fully detailed wagon dynamics is presented for a crash analysis problem. Further applications of starting traction, air braking, distributed power, energy analysis and tippler operation are also presented.

  3. Molecular dynamics simulations and applications in computational toxicology and nanotoxicology.

    Science.gov (United States)

    Selvaraj, Chandrabose; Sakkiah, Sugunadevi; Tong, Weida; Hong, Huixiao

    2018-02-01

    Nanotoxicology studies toxicity of nanomaterials and has been widely applied in biomedical researches to explore toxicity of various biological systems. Investigating biological systems through in vivo and in vitro methods is expensive and time taking. Therefore, computational toxicology, a multi-discipline field that utilizes computational power and algorithms to examine toxicology of biological systems, has gained attractions to scientists. Molecular dynamics (MD) simulations of biomolecules such as proteins and DNA are popular for understanding of interactions between biological systems and chemicals in computational toxicology. In this paper, we review MD simulation methods, protocol for running MD simulations and their applications in studies of toxicity and nanotechnology. We also briefly summarize some popular software tools for execution of MD simulations. Published by Elsevier Ltd.

  4. Dynamic neutron scattering from conformational dynamics. II. Application using molecular dynamics simulation and Markov modeling.

    Science.gov (United States)

    Yi, Zheng; Lindner, Benjamin; Prinz, Jan-Hendrik; Noé, Frank; Smith, Jeremy C

    2013-11-07

    Neutron scattering experiments directly probe the dynamics of complex molecules on the sub pico- to microsecond time scales. However, the assignment of the relaxations seen experimentally to specific structural rearrangements is difficult, since many of the underlying dynamical processes may exist on similar timescales. In an accompanying article, we present a theoretical approach to the analysis of molecular dynamics simulations with a Markov State Model (MSM) that permits the direct identification of structural transitions leading to each contributing relaxation process. Here, we demonstrate the use of the method by applying it to the configurational dynamics of the well-characterized alanine dipeptide. A practical procedure for deriving the MSM from an MD is introduced. The result is a 9-state MSM in the space of the backbone dihedral angles and the side-chain methyl group. The agreement between the quasielastic spectrum calculated directly from the atomic trajectories and that derived from the Markov state model is excellent. The dependence on the wavevector of the individual Markov processes is described. The procedure means that it is now practicable to interpret quasielastic scattering spectra in terms of well-defined intramolecular transitions with minimal a priori assumptions as to the nature of the dynamics taking place.

  5. Application of subset simulation methods to dynamic fault tree analysis

    International Nuclear Information System (INIS)

    Liu Mengyun; Liu Jingquan; She Ding

    2015-01-01

    Although fault tree analysis has been implemented in the nuclear safety field over the past few decades, it was recently criticized for the inability to model the time-dependent behaviors. Several methods are proposed to overcome this disadvantage, and dynamic fault tree (DFT) has become one of the research highlights. By introducing additional dynamic gates, DFT is able to describe the dynamic behaviors like the replacement of spare components or the priority of failure events. Using Monte Carlo simulation (MCS) approach to solve DFT has obtained rising attention, because it can model the authentic behaviors of systems and avoid the limitations in the analytical method. In this paper, it provides an overview and MCS information for DFT analysis, including the sampling of basic events and the propagation rule for logic gates. When calculating rare-event probability, large amount of simulations in standard MCS are required. To improve the weakness, subset simulation (SS) approach is applied. Using the concept of conditional probability and Markov Chain Monte Carlo (MCMC) technique, the SS method is able to accelerate the efficiency of exploring the failure region. Two cases are tested to illustrate the performance of SS approach, and the numerical results suggest that it gives high efficiency when calculating complicated systems with small failure probabilities. (author)

  6. Emulation of dynamic simulators with application to hydrology

    Energy Technology Data Exchange (ETDEWEB)

    Machac, David, E-mail: david.machac@eawag.ch [Eawag, Swiss Federal Institute of Aquatic Science and Technology, Department of Systems Analysis, Integrated Assessment and Modelling, 8600 Dübendorf (Switzerland); ETH Zurich, Department of Environmental Systems Science, 8092 Zurich (Switzerland); Reichert, Peter [Eawag, Swiss Federal Institute of Aquatic Science and Technology, Department of Systems Analysis, Integrated Assessment and Modelling, 8600 Dübendorf (Switzerland); ETH Zurich, Department of Environmental Systems Science, 8092 Zurich (Switzerland); Albert, Carlo [Eawag, Swiss Federal Institute of Aquatic Science and Technology, Department of Systems Analysis, Integrated Assessment and Modelling, 8600 Dübendorf (Switzerland)

    2016-05-15

    Many simulation-intensive tasks in the applied sciences, such as sensitivity analysis, parameter inference or real time control, are hampered by slow simulators. Emulators provide the opportunity of speeding up simulations at the cost of introducing some inaccuracy. An emulator is a fast approximation to a simulator that interpolates between design input–output pairs of the simulator. Increasing the number of design data sets is a computationally demanding way of improving the accuracy of emulation. We investigate the complementary approach of increasing emulation accuracy by including knowledge about the mechanisms of the simulator into the formulation of the emulator. To approximately reproduce the output of dynamic simulators, we consider emulators that are based on a system of linear, ordinary or partial stochastic differential equations with a noise term formulated as a Gaussian process of the parameters to be emulated. This stochastic model is then conditioned to the design data so that it mimics the behavior of the nonlinear simulator as a function of the parameters. The drift terms of the linear model are designed to provide a simplified description of the simulator as a function of its key parameters so that the required corrections by the conditioned Gaussian process noise are as small as possible. The goal of this paper is to compare the gain in accuracy of these emulators by enlarging the design data set and by varying the degree of simplification of the linear model. We apply this framework to a simulator for the shallow water equations in a channel and compare emulation accuracy for emulators based on different spatial discretization levels of the channel and for a standard non-mechanistic emulator. Our results indicate that we have a large gain in accuracy already when using the simplest mechanistic description by a single linear reservoir to formulate the drift term of the linear model. Adding some more reservoirs does not lead to a significant

  7. Applications of granular-dynamics numerical simulations to asteroid surfaces

    Science.gov (United States)

    Richardson, D. C.; Michel, P.; Schwartz, S. R.; Yu, Y.; Ballouz, R.-L.; Matsumura, S.

    2014-07-01

    Spacecraft images and indirect observations including thermal inertia measurements indicate most small bodies have surface regolith. Evidence of granular flow is also apparent in the images. This material motion occurs in very low gravity, therefore in a totally different gravitational environment than on the Earth. Upcoming sample-return missions to small bodies, and possible future manned missions, will involve interaction with the surface regolith, so it is important to develop tools to predict the surface response. We have added new capabilities to the N-body gravity tree code pkdgrav [1,2] that permit the simulation of granular dynamics, including multi-contact physics and friction forces, using the soft-sphere discrete-element method [3]. The numerical approach has been validated through comparison with laboratory experiments (e.g., [3,4]). (1) We carried out impacts into granular materials using different projectile shapes under Earth's gravity [5] and compared the results to laboratory experiments [6] in support of JAXA's Hayabusa 2 asteroid sample-return mission. We tested different projectile shapes and confirmed that the 90-degree cone was the most efficient at excavating mass when impacting 5-mm-diameter glass beads. Results are sensitive to the normal coefficient of restitution and the coefficient of static friction. Preliminary experiments in micro-gravity for similar impact conditions show both the amount of ejected mass and the timescale of the impact process increase, as expected. (2) It has been found (e.g., [7,8]) that ''fresh'' (unreddened) Q-class asteroids have a high probability of recent planetary encounters (˜1 Myr; also see [9]), suggesting that surface refreshening may have occurred due to tidal effects. As an application of the potential effect of tidal interactions, we carried out simulations of Apophis' predicted 2029 encounter with the Earth to see whether regolith motion might occur, using a range of plausible material parameters

  8. Application of the maximum entropy method to dynamical fermion simulations

    Science.gov (United States)

    Clowser, Jonathan

    This thesis presents results for spectral functions extracted from imaginary-time correlation functions obtained from Monte Carlo simulations using the Maximum Entropy Method (MEM). The advantages this method are (i) no a priori assumptions or parametrisations of the spectral function are needed, (ii) a unique solution exists and (iii) the statistical significance of the resulting image can be quantitatively analysed. The Gross Neveu model in d = 3 spacetime dimensions (GNM3) is a particularly interesting model to study with the MEM because at T = 0 it has a broken phase with a rich spectrum of mesonic bound states and a symmetric phase where there are resonances. Results for the elementary fermion, the Goldstone boson (pion), the sigma, the massive pseudoscalar meson and the symmetric phase resonances are presented. UKQCD Nf = 2 dynamical QCD data is also studied with MEM. Results are compared to those found from the quenched approximation, where the effects of quark loops in the QCD vacuum are neglected, to search for sea-quark effects in the extracted spectral functions. Information has been extract from the difficult axial spatial and scalar as well as the pseudoscalar, vector and axial temporal channels. An estimate for the non-singlet scalar mass in the chiral limit is given which is in agreement with the experimental value of Mao = 985 MeV.

  9. Development of research reactor simulator and its application to dynamic test-bed

    International Nuclear Information System (INIS)

    Kwon, Kee-Choon; Baang, Dane; Park, Jae-Chang; Lee, Seung-Wook; Bae, Sung Won

    2014-01-01

    We developed a real-time simulator for 'High-flux Advanced Neutron Application ReactOr (HANARO), and the Jordan Research and Training Reactor (JRTR). The main purpose of this simulator is operator training, but we modified this simulator into a dynamic test-bed (DTB) to test the functions and dynamic control performance of reactor regulating system (RRS) in HANARO or JRTR before installation. The simulator hardware consists of a host computer, 6 operator stations, a network switch, and a large display panel. The software includes a mathematical model that implements plant dynamics in real-time, an instructor station module that manages user instructions, and a human machine interface module. The developed research reactor simulators are installed in the Korea Atomic Energy Research Institute nuclear training center for reactor operator training. To use the simulator as a dynamic test-bed, the reactor regulating system modeling software of the simulator was replaced by actual RRS cabinet, and was interfaced using a hard-wired and network-based interface. RRS cabinet generates control signals for reactor power control based on the various feedback signals from DTB, and the DTB runs plant dynamics based on the RRS control signals. Thus the Hardware-In-the-Loop Simulation between RRS and the emulated plant (DTB) has been implemented and tested in this configuration. The test result shows that the developed DTB and actual RRS cabinet works together simultaneously resulting in quite good dynamic control performances. (author)

  10. Development of a quantum chemical molecular dynamics tribochemical simulator and its application to tribochemical reaction dynamics of lubricant additives

    International Nuclear Information System (INIS)

    Onodera, T; Tsuboi, H; Hatakeyama, N; Endou, A; Miyamoto, A; Miura, R; Takaba, H; Suzuki, A; Kubo, M

    2010-01-01

    Tribology at the atomistic and molecular levels has been theoretically studied by a classical molecular dynamics (MD) method. However, this method inherently cannot simulate the tribochemical reaction dynamics because it does not consider the electrons in nature. Although the first-principles based MD method has recently been used for understanding the chemical reaction dynamics of several molecules in the tribology field, the method cannot simulate the tribochemical reaction dynamics of a large complex system including solid surfaces and interfaces due to its huge computation costs. On the other hand, we have developed a quantum chemical MD tribochemical simulator on the basis of a hybrid tight-binding quantum chemical/classical MD method. In the simulator, the central part of the chemical reaction dynamics is calculated by the tight-binding quantum chemical MD method, and the remaining part is calculated by the classical MD method. Therefore, the developed tribochemical simulator realizes the study on tribochemical reaction dynamics of a large complex system, which cannot be treated by using the conventional classical MD or the first-principles MD methods. In this paper, we review our developed quantum chemical MD tribochemical simulator and its application to the tribochemical reaction dynamics of a few lubricant additives

  11. Distributed dynamic simulations of networked control and building performance applications

    NARCIS (Netherlands)

    Yahiaoui, Azzedine

    2018-01-01

    The use of computer-based automation and control systems for smart sustainable buildings, often so-called Automated Buildings (ABs), has become an effective way to automatically control, optimize, and supervise a wide range of building performance applications over a network while achieving the

  12. Application of a distributed network in computational fluid dynamic simulations

    Science.gov (United States)

    Deshpande, Manish; Feng, Jinzhang; Merkle, Charles L.; Deshpande, Ashish

    1994-01-01

    A general-purpose 3-D, incompressible Navier-Stokes algorithm is implemented on a network of concurrently operating workstations using parallel virtual machine (PVM) and compared with its performance on a CRAY Y-MP and on an Intel iPSC/860. The problem is relatively computationally intensive, and has a communication structure based primarily on nearest-neighbor communication, making it ideally suited to message passing. Such problems are frequently encountered in computational fluid dynamics (CDF), and their solution is increasingly in demand. The communication structure is explicitly coded in the implementation to fully exploit the regularity in message passing in order to produce a near-optimal solution. Results are presented for various grid sizes using up to eight processors.

  13. Application of a perturbation method for realistic dynamic simulation of industrial robots

    NARCIS (Netherlands)

    Waiboer, R.R.; Aarts, Ronald G.K.M.; Jonker, Jan B.

    2005-01-01

    This paper presents the application of a perturbation method for the closed-loop dynamic simulation of a rigid-link manipulator with joint friction. In this method the perturbed motion of the manipulator is modelled as a first-order perturbation of the nominal manipulator motion. A non-linear finite

  14. Distributed-Order Dynamic Systems Stability, Simulation, Applications and Perspectives

    CERN Document Server

    Jiao, Zhuang; Podlubny, Igor

    2012-01-01

    Distributed-order differential equations, a generalization of fractional calculus, are of increasing importance in many fields of science and engineering from the behaviour of complex dielectric media to the modelling of nonlinear systems. This Brief will broaden the toolbox available to researchers interested in modeling, analysis, control and filtering. It contains contextual material outlining the progression from integer-order, through fractional-order to distributed-order systems. Stability issues are addressed with graphical and numerical results highlighting the fundamental differences between constant-, integer-, and distributed-order treatments. The power of the distributed-order model is demonstrated with work on the stability of noncommensurate-order linear time-invariant systems. Generic applications of the distributed-order operator follow: signal processing and viscoelastic damping of a mass–spring set up. A new general approach to discretization of distributed-order derivatives and integrals ...

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

    Directory of Open Access Journals (Sweden)

    Hong-Wen He

    2010-11-01

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

  16. On the application of accelerated molecular dynamics to liquid water simulations.

    Science.gov (United States)

    de Oliveira, César Augusto F; Hamelberg, Donald; McCammon, J Andrew

    2006-11-16

    Our group recently proposed a robust bias potential function that can be used in an efficient all-atom accelerated molecular dynamics (MD) approach to simulate the transition of high energy barriers without any advance knowledge of the potential-energy landscape. The main idea is to modify the potential-energy surface by adding a bias, or boost, potential in regions close to the local minima, such that all transitions rates are increased. By applying the accelerated MD simulation method to liquid water, we observed that this new simulation technique accelerates the molecular motion without losing its microscopic structure and equilibrium properties. Our results showed that the application of a small boost energy on the potential-energy surface significantly reduces the statistical inefficiency of the simulation while keeping all the other calculated properties unchanged. On the other hand, although aggressive acceleration of the dynamics simulation increases the self-diffusion coefficient of water molecules greatly and dramatically reduces the correlation time of the simulation, configurations representative of the true structure of liquid water are poorly sampled. Our results also showed the strength and robustness of this simulation technique, which confirm this approach as a very useful and promising tool to extend the time scale of the all-atom simulations of biological system with explicit solvent models. However, we should keep in mind that there is a compromise between the strength of the boost applied in the simulation and the reproduction of the ensemble average properties.

  17. Application of a Perturbation Method for Realistic Dynamic Simulation of Industrial Robots

    International Nuclear Information System (INIS)

    Waiboer, R. R.; Aarts, R. G. K. M.; Jonker, J. B.

    2005-01-01

    This paper presents the application of a perturbation method for the closed-loop dynamic simulation of a rigid-link manipulator with joint friction. In this method the perturbed motion of the manipulator is modelled as a first-order perturbation of the nominal manipulator motion. A non-linear finite element method is used to formulate the dynamic equations of the manipulator mechanism. In a closed-loop simulation the driving torques are generated by the control system. Friction torques at the actuator joints are introduced at the stage of perturbed dynamics. For a mathematical model of the friction torques we implemented the LuGre friction model that accounts both for the sliding and pre-sliding regime. To illustrate the method, the motion of a six-axes industrial Staeubli robot is simulated. The manipulation task implies transferring a laser spot along a straight line with a trapezoidal velocity profile. The computed trajectory tracking errors are compared with measured values, where in both cases the tip position is computed from the joint angles using a nominal kinematic robot model. It is found that a closed-loop simulation using a non-linear finite element model of this robot is very time-consuming due to the small time step of the discrete controller. Using the perturbation method with the linearised model a substantial reduction of the computer time is achieved without loss of accuracy

  18. Challenges in computational fluid dynamics simulation for the nineties. Various examples of application

    International Nuclear Information System (INIS)

    Chabard, J.P.; Viollet, P.L.

    1991-01-01

    Most of the computational fluid dynamics applications which are encountered at the Research Branch of EDF (DER) are dealing with thermal exchanges. The development of numerical tools for the simulation of flows, devoted to this class of application, has been under way for 15 years. At the beginning this work was mainly concerned with a good simulation of the dynamics of the flow. Now these tools can be used to compute flows with thermal exchanges. The presentation will be limited to incompressible and one phase flows (the DER developments on two phase flows are discussed in the paper by MM. Hery, Boivin et Viollet (in the present magazine). First the softwares developed at DER will be presented. Then some applications of these tools to flows with thermal exchanges will be discussed. To conclude, the paper will treat the general case of the CFD codes. The challenges for the next years will be detailed in order to make these tools available for users involved in complex physical modeling [fr

  19. Development of dynamic simulator for thermosyphon evaporator process with an application

    International Nuclear Information System (INIS)

    Shimizu, Yoshiaki; Tsutsui, Tenson.

    1986-06-01

    A dynamic simulator has been developed for radwaste evaporator system in the Research Reactor Institute of Kyoto University. Under mild assumptions, two-phase flow model of the thermosyphon evaporator was shown to be modelled by a set of ordinary and algebraic equations. Through a structure analysis of such equations, a compact but efficient computer program was realized using FORTRAN computer language. By comparing numerical results with experimental ones, reliability of the model has been examined. Furthermore, mentioning several applications imbedded into the developed simulator, a bi-objective optimal problem was formulated generally, and then solved numerically through a practical procedure. It is expected that such a consideration is helpful for the radwaste management in practice. (author)

  20. Applicability of mode-coupling theory to polyisobutylene: a molecular dynamics simulation study.

    Science.gov (United States)

    Khairy, Y; Alvarez, F; Arbe, A; Colmenero, J

    2013-10-01

    The applicability of Mode Coupling Theory (MCT) to the glass-forming polymer polyisobutylene (PIB) has been explored by using fully atomistic molecular dynamics simulations. MCT predictions for the so-called asymptotic regime have been successfully tested on the dynamic structure factor and the self-correlation function of PIB main-chain carbons calculated from the simulated cell. The factorization theorem and the time-temperature superposition principle are satisfied. A consistent fitting procedure of the simulation data to the MCT asymptotic power-laws predicted for the α-relaxation regime has delivered the dynamic exponents of the theory-in particular, the exponent parameter λ-the critical non-ergodicity parameters, and the critical temperature T(c). The obtained values of λ and T(c) agree, within the uncertainties involved in both studies, with those deduced from depolarized light scattering experiments [A. Kisliuk et al., J. Polym. Sci. Part B: Polym. Phys. 38, 2785 (2000)]. Both, λ and T(c)/T(g) values found for PIB are unusually large with respect to those commonly obtained in low molecular weight systems. Moreover, the high T(c)/T(g) value is compatible with a certain correlation of this parameter with the fragility in Angell's classification. Conversely, the value of λ is close to that reported for real polymers, simulated "realistic" polymers and simple polymer models with intramolecular barriers. In the framework of the MCT, such finding should be the signature of two different mechanisms for the glass-transition in real polymers: intermolecular packing and intramolecular barriers combined with chain connectivity.

  1. Testing the applicability of Nernst-Planck theory in ion channels: comparisons with Brownian dynamics simulations.

    Directory of Open Access Journals (Sweden)

    Chen Song

    Full Text Available The macroscopic Nernst-Planck (NP theory has often been used for predicting ion channel currents in recent years, but the validity of this theory at the microscopic scale has not been tested. In this study we systematically tested the ability of the NP theory to accurately predict channel currents by combining and comparing the results with those of Brownian dynamics (BD simulations. To thoroughly test the theory in a range of situations, calculations were made in a series of simplified cylindrical channels with radii ranging from 3 to 15 Å, in a more complex 'catenary' channel, and in a realistic model of the mechanosensitive channel MscS. The extensive tests indicate that the NP equation is applicable in narrow ion channels provided that accurate concentrations and potentials can be input as the currents obtained from the combination of BD and NP match well with those obtained directly from BD simulations, although some discrepancies are seen when the ion concentrations are not radially uniform. This finding opens a door to utilising the results of microscopic simulations in continuum theory, something that is likely to be useful in the investigation of a range of biophysical and nano-scale applications and should stimulate further studies in this direction.

  2. Testing the applicability of Nernst-Planck theory in ion channels: comparisons with Brownian dynamics simulations.

    Science.gov (United States)

    Song, Chen; Corry, Ben

    2011-01-01

    The macroscopic Nernst-Planck (NP) theory has often been used for predicting ion channel currents in recent years, but the validity of this theory at the microscopic scale has not been tested. In this study we systematically tested the ability of the NP theory to accurately predict channel currents by combining and comparing the results with those of Brownian dynamics (BD) simulations. To thoroughly test the theory in a range of situations, calculations were made in a series of simplified cylindrical channels with radii ranging from 3 to 15 Å, in a more complex 'catenary' channel, and in a realistic model of the mechanosensitive channel MscS. The extensive tests indicate that the NP equation is applicable in narrow ion channels provided that accurate concentrations and potentials can be input as the currents obtained from the combination of BD and NP match well with those obtained directly from BD simulations, although some discrepancies are seen when the ion concentrations are not radially uniform. This finding opens a door to utilising the results of microscopic simulations in continuum theory, something that is likely to be useful in the investigation of a range of biophysical and nano-scale applications and should stimulate further studies in this direction.

  3. Development of Research Reactor Simulator and Its Application to Dynamic Test-bed

    International Nuclear Information System (INIS)

    Kwon, Kee Choon; Park, Jae Chang; Lee, Seung Wook; Bang, Dane; Bae, Sung Won

    2014-01-01

    We developed HANARO and the Jordan Research and Training Reactor (JRTR) real-time simulator for operating staff training. The main purpose of this simulator is operator training, but we modified this simulator as a dynamic test-bed to test the reactor regulating system in HANARO or JRTR before installation. The simulator configuration is divided into hardware and software. The simulator hardware consists of a host computer, 6 operator stations, a network switch, and a large display panel. The simulator software is divided into three major parts: a mathematical modeling module, which executes the plant dynamic modeling program in real-time, an instructor station module that manages user instructions, and a human machine interface (HMI) module. The developed research reactors are installed in the Korea Atomic Energy Research Institute nuclear training center for reactor operator training. To use the simulator as a dynamic test-bed, the reactor regulating system modeling software of the simulator was replaced by a hardware controller and the simulator and target controller were interfaced with a hard-wired and network-based interface

  4. Development of Research Reactor Simulator and Its Application to Dynamic Test-bed

    Energy Technology Data Exchange (ETDEWEB)

    Kwon, Kee Choon; Park, Jae Chang; Lee, Seung Wook; Bang, Dane; Bae, Sung Won [KAERI, Daejeon (Korea, Republic of)

    2014-08-15

    We developed HANARO and the Jordan Research and Training Reactor (JRTR) real-time simulator for operating staff training. The main purpose of this simulator is operator training, but we modified this simulator as a dynamic test-bed to test the reactor regulating system in HANARO or JRTR before installation. The simulator configuration is divided into hardware and software. The simulator hardware consists of a host computer, 6 operator stations, a network switch, and a large display panel. The simulator software is divided into three major parts: a mathematical modeling module, which executes the plant dynamic modeling program in real-time, an instructor station module that manages user instructions, and a human machine interface (HMI) module. The developed research reactors are installed in the Korea Atomic Energy Research Institute nuclear training center for reactor operator training. To use the simulator as a dynamic test-bed, the reactor regulating system modeling software of the simulator was replaced by a hardware controller and the simulator and target controller were interfaced with a hard-wired and network-based interface.

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

    Science.gov (United States)

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

    2015-05-01

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

  6. Recent research and applications of numerical simulation for dynamic response of long-span bridges subjected to multiple loads.

    Science.gov (United States)

    Chen, Zhiwei; Chen, Bo

    2014-01-01

    Many long-span bridges have been built throughout the world in recent years but they are often subject to multiple types of dynamic loads, especially those located in wind-prone regions and carrying both trains and road vehicles. To ensure the safety and functionality of these bridges, dynamic responses of long-span bridges are often required for bridge assessment. Given that there are several limitations for the assessment based on field measurement of dynamic responses, a promising approach is based on numerical simulation technologies. This paper provides a detailed review of key issues involved in dynamic response analysis of long-span multiload bridges based on numerical simulation technologies, including dynamic interactions between running trains and bridge, between running road vehicles and bridge, and between wind and bridge, and in the wind-vehicle-bridge coupled system. Then a comprehensive review is conducted for engineering applications of newly developed numerical simulation technologies to safety assessment of long-span bridges, such as assessment of fatigue damage and assessment under extreme events. Finally, the existing problems and promising research efforts for the numerical simulation technologies and their applications to assessment of long-span multiload bridges are explored.

  7. SketchyDynamics: A Library for the Development of Physics Simulation Applications with Sketch-Based Interfaces

    Directory of Open Access Journals (Sweden)

    Abílio Costa

    2013-09-01

    Full Text Available Sketch-based interfaces provide a powerful, natural and intuitive way for users to interact with an application. By combining a sketch-based interface with a physically simulated environment, an application offers the means for users to rapidly sketch a set of objects, like if they are doing it on piece of paper, and see how these objects behave in a simulation. In this paper we present SketchyDynamics, a library that intends to facilitate the creation of applications by rapidly providing them a sketch-based interface and physics simulation capabilities. SketchyDynamics was designed to be versatile and customizable but also simple. In fact, a simple application where the user draws objects and they are immediately simulated, colliding with each other and reacting to the specified physical forces, can be created with only 3 lines of code. In order to validate SketchyDynamics design choices, we also present some details of the usability evaluation that was conducted with a proof-of-concept prototype

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

    Directory of Open Access Journals (Sweden)

    Osman ELDOĞAN

    1995-01-01

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

  9. Introducing renewable energy and industrial restructuring to reduce GHG emission: Application of a dynamic simulation model

    International Nuclear Information System (INIS)

    Song, Junnian; Yang, Wei; Higano, Yoshiro; Wang, Xian’en

    2015-01-01

    Highlights: • Renewable energy development is expanded and introduced into socioeconomic activities. • A dynamic optimization simulation model is developed based on input–output approach. • Regional economic, energy and environmental impacts are assessed dynamically. • Industrial and energy structure is adjusted optimally for GHG emission reduction. - Abstract: Specifying the renewable energy development as new energy industries to be newly introduced into current socioeconomic activities, this study develops a dynamic simulation model with input–output approach to make comprehensive assessment of the impacts on economic development, energy consumption and GHG emission under distinct levels of GHG emission constraints involving targeted GHG emission reduction policies (ERPs) and industrial restructuring. The model is applied to Jilin City to conduct 16 terms of dynamic simulation work with GRP as objective function subject to mass, value and energy balances aided by the extended input–output table with renewable energy industries introduced. Simulation results indicate that achievement of GHG emission reduction target is contributed by renewable energy industries, ERPs and industrial restructuring collectively, which reshape the terminal energy consumption structure with a larger proportion of renewable energy. Wind power, hydropower and biomass combustion power industries account for more in the power generation structure implying better industrial prospects. Mining, chemical, petroleum processing, non-metal, metal and thermal power industries are major targets for industrial restructuring. This method is crucial for understanding the role of renewable energy development in GHG mitigation efforts and other energy-related planning settings, allowing to explore the optimal level for relationships among all socioeconomic activities and facilitate to simultaneous pursuit of economic development, energy utilization and environmental preservation

  10. Application of computational fluid dynamics in building performance simulation for the outdoor environment: an overview

    NARCIS (Netherlands)

    Blocken, B.J.E.; Stathopoulos, T.; Carmeliet, J.; Hensen, J.L.M.

    2011-01-01

    This paper provides an overview of the application of CFD in building performance simulation for the outdoor environment, focused on four topics: (1) pedestrian wind environment around buildings, (2) wind-driven rain on building facades, (3) convective heat transfer coefficients at exterior building

  11. Review of the fundamental theories behind small angle X-ray scattering, molecular dynamics simulations, and relevant integrated application

    Directory of Open Access Journals (Sweden)

    Lauren Boldon

    2015-02-01

    Full Text Available In this paper, the fundamental concepts and equations necessary for performing small angle X-ray scattering (SAXS experiments, molecular dynamics (MD simulations, and MD-SAXS analyses were reviewed. Furthermore, several key biological and non-biological applications for SAXS, MD, and MD-SAXS are presented in this review; however, this article does not cover all possible applications. SAXS is an experimental technique used for the analysis of a wide variety of biological and non-biological structures. SAXS utilizes spherical averaging to produce one- or two-dimensional intensity profiles, from which structural data may be extracted. MD simulation is a computer simulation technique that is used to model complex biological and non-biological systems at the atomic level. MD simulations apply classical Newtonian mechanics’ equations of motion to perform force calculations and to predict the theoretical physical properties of the system. This review presents several applications that highlight the ability of both SAXS and MD to study protein folding and function in addition to non-biological applications, such as the study of mechanical, electrical, and structural properties of non-biological nanoparticles. Lastly, the potential benefits of combining SAXS and MD simulations for the study of both biological and non-biological systems are demonstrated through the presentation of several examples that combine the two techniques.

  12. Review of the fundamental theories behind small angle X-ray scattering, molecular dynamics simulations, and relevant integrated application.

    Science.gov (United States)

    Boldon, Lauren; Laliberte, Fallon; Liu, Li

    2015-01-01

    In this paper, the fundamental concepts and equations necessary for performing small angle X-ray scattering (SAXS) experiments, molecular dynamics (MD) simulations, and MD-SAXS analyses were reviewed. Furthermore, several key biological and non-biological applications for SAXS, MD, and MD-SAXS are presented in this review; however, this article does not cover all possible applications. SAXS is an experimental technique used for the analysis of a wide variety of biological and non-biological structures. SAXS utilizes spherical averaging to produce one- or two-dimensional intensity profiles, from which structural data may be extracted. MD simulation is a computer simulation technique that is used to model complex biological and non-biological systems at the atomic level. MD simulations apply classical Newtonian mechanics' equations of motion to perform force calculations and to predict the theoretical physical properties of the system. This review presents several applications that highlight the ability of both SAXS and MD to study protein folding and function in addition to non-biological applications, such as the study of mechanical, electrical, and structural properties of non-biological nanoparticles. Lastly, the potential benefits of combining SAXS and MD simulations for the study of both biological and non-biological systems are demonstrated through the presentation of several examples that combine the two techniques.

  13. Development of NESSY (Nuclear ship Engineering Simulation SYstem) and its application to dynamic analysis

    International Nuclear Information System (INIS)

    Kusunoki, T.; Uematsu, H.; Kobayashi, H.

    1992-01-01

    A marine reactor plant sustains incessant load change and the effects of vibration and ship motions due to the maneuvering and dynamic conditions in the marine environment. The change of process variables of the reactor plant is made in accordance with the load change and other effects, and also results in the propeller revolution change and subsequently affects on ship motions. In order to grasp dynamic behavior of the reactor plant in normal operation, including port entry and departure, and also in abnormal conditions such as anticipated transient and accidents, the Nuclear ship Engineering Simulation SYstem (simply ENSSY, hereinafter) carriers out combined analysis in which the behaviors of the ship propulsion, the reactor plant and the secondary systems are simultaneously calculated in each time step. (author)

  14. Evolution of Flexible Multibody Dynamics for Simulation Applications Supporting Human Spaceflight

    Science.gov (United States)

    Huynh, An; Brain, Thomas A.; MacLean, John R.; Quiocho, Leslie J.

    2016-01-01

    During the course of transition from the Space Shuttle and International Space Station programs to the Orion and Journey to Mars exploration programs, a generic flexible multibody dynamics formulation and associated software implementation has evolved to meet an ever changing set of requirements at the NASA Johnson Space Center (JSC). Challenging problems related to large transitional topologies and robotic free-flyer vehicle capture/ release, contact dynamics, and exploration missions concept evaluation through simulation (e.g., asteroid surface operations) have driven this continued development. Coupled with this need is the requirement to oftentimes support human spaceflight operations in real-time. Moreover, it has been desirable to allow even more rapid prototyping of on-orbit manipulator and spacecraft systems, to support less complex infrastructure software for massively integrated simulations, to yield further computational efficiencies, and to take advantage of recent advances and availability of multi-core computing platforms. Since engineering analysis, procedures development, and crew familiarity/training for human spaceflight is fundamental to JSC's charter, there is also a strong desire to share and reuse models in both the non-realtime and real-time domains, with the goal of retaining as much multibody dynamics fidelity as possible. Three specific enhancements are reviewed here: (1) linked list organization to address large transitional topologies, (2) body level model order reduction, and (3) parallel formulation/implementation. This paper provides a detailed overview of these primary updates to JSC's flexible multibody dynamics algorithms as well as a comparison of numerical results to previous formulations and associated software.

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

    Science.gov (United States)

    Matthews, A P; Garenne, M L

    2013-09-01

    A dynamic, two-sex, age-structured marriage model is presented. Part 1 focused on first marriage only and described a marriage market matching algorithm. In Part 2 the model is extended to include divorce, widowing, and remarriage. The model produces a self-consistent set of marital states distributed by age and sex in a stable population by means of a gender-symmetric numerical method. The model is compared with empirical data for the case of Zambia. Furthermore, a dynamic marriage function for a changing population is demonstrated in simulations of three hypothetical scenarios of elevated mortality in young to middle adulthood. The marriage model has its primary application to simulation of HIV-AIDS epidemics in African countries. Copyright © 2013 Elsevier Inc. All rights reserved.

  16. 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

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

    Energy Technology Data Exchange (ETDEWEB)

    Braunschweig, B

    1998-04-22

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

  18. Dynamic fuel cell models and their application in hardware in the loop simulation

    Energy Technology Data Exchange (ETDEWEB)

    Lemes, Zijad; Maencher, H. [MAGNUM Automatisierungstechnik GmbH, Bunsenstr. 22, D-64293 Darmstadt (Germany); Vath, Andreas; Hartkopf, Th. [Technische Universitaet Darmstadt/Institut fuer Elektrische Energiewandlung, Landgraf-Georg-Str. 4, D-64283 Darmstadt (Germany)

    2006-03-21

    Currently, fuel cell technology plays an important role in the development of alternative energy converters for mobile, portable and stationary applications. With the help of physical based models of fuel cell systems and appropriate test benches it is possible to design different applications and investigate their stationary and dynamic behaviour. The polymer electrolyte membrane (PEM) fuel cell system model includes gas humidifier, air and hydrogen supply, current converter and a detailed stack model incorporating the physical characteristics of the different layers. In particular, the use of these models together with hardware in the loop (HIL) capable test stands helps to decrease the costs and accelerate the development of fuel cell systems. The interface program provides fast data exchange between the test bench and the physical model of the fuel cell or any other systems in real time. So the flexibility and efficiency of the test bench increase fundamentally, because it is possible to replace real components with their mathematical models. (author)

  19. Analysis, modeling, and simulation (AMS) testbed development and evaluation to support dynamic mobility applications (DMA) and active transportation and demand management (ATDM) programs : Dallas testbed analysis plan.

    Science.gov (United States)

    2016-06-16

    The primary objective of this project is to develop multiple simulation Testbeds/transportation models to evaluate theimpacts of DMA connected vehicle applications and the active and dynamic transportation management (ATDM)strategies. The outputs (mo...

  20. [Computational fluid dynamics simulation of different impeller combinations in high viscosity fermentation and its application].

    Science.gov (United States)

    Dong, Shuhao; Zhu, Ping; Xu, Xiaoying; Li, Sha; Jiang, Yongxiang; Xu, Hong

    2015-07-01

    Agitator is one of the essential factors to realize high efficient fermentation for high aerobic and viscous microorganisms, and the influence of different impeller combination on the fermentation process is very important. Welan gum is a microbial exopolysaccharide produced by Alcaligenes sp. under high aerobic and high viscos conditions. Computational fluid dynamics (CFD) numerical simulation was used for analyzing the distribution of velocity, shear rate and gas holdup in the welan fermentation reactor under six different impeller combinations. The best three combinations of impellers were applied to the fermentation of welan. By analyzing the fermentation performance, the MB-4-6 combination had better effect on dissolved oxygen and velocity. The content of welan was increased by 13%. Furthermore, the viscosity of production were also increased.

  1. Moving finite element method aided by computerized symbolic manipulation and its application to dynamic fracture simulation

    International Nuclear Information System (INIS)

    Nishioka, Toshihisa; Takemoto, Yutaka

    1988-01-01

    Recently, the authors have shown that the combined method of the path-independent J' integral (dynamic J integral) and a moving isoparametric element procedure is an effective tool for the calculation of dynamic stress intensity factors. In the moving element procedure, the nodal pattern of the elements near a crack tip moves according to the motion of the crack-tip. An iterative numerical technique was used in the previous procedure to find the natural coordinates (ξ, η) at the newly created nodes. This technique requires additional computing time because of the nature of iteration. In the present paper, algebraic expressions for the transformation of the global coordinates (x, y) to the natural coordinates (ξ, η) were obtained by using a computerized symbolic manipulation system (REDUCE 3.2). These algebraic expressions are also very useful for remeshing or zooming techniques often used in finite element analysis. The present moving finite element method demonstrates its effectiveness for the simulation of a fast fracture. (author)

  2. A multilevel particle method for gas dynamics: application to multi-fluids simulation

    International Nuclear Information System (INIS)

    Weynans, Lisl

    2006-12-01

    In inertial confinement fusion, laser implosions require to know hydrodynamic flow in presence of shocks. This work is devoted to the evaluation of the ability of a particle-mesh method, inspired from Vortex-In-Cell methods, to simulate gas dynamics, especially multi-fluids. First, we develop a particle method, associated with a conservative re-meshing step, which is performed with high order interpolating kernels. We study theoretically and numerically this method. This analysis gives evidence of a strong relationship between the particle method and high order Lax-Wendroff-like finite difference schemes. We introduce a new scheme for the advection of particles. Then we implement a multilevel technique, inspired from AMR, which allows us to increase locally the accuracy of the computations. Finally we develop a level set-like technique, discretized on the particles, to simulate the interface between compressible flows. We use the multilevel technique to improve the interface resolution and the conservation of partial masses. (author)

  3. 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.

  4. SIMULATED HUMAN ERROR PROBABILITY AND ITS APPLICATION TO DYNAMIC HUMAN FAILURE EVENTS

    Energy Technology Data Exchange (ETDEWEB)

    Herberger, Sarah M.; Boring, Ronald L.

    2016-10-01

    different answers for the HFE. The HFE maximum grossly over estimates the HFE, while the HFE distribution occurs less than HFE median, and greater than HFE average. Conclusions: Dynamic task modeling can be perused through the framework of SPAR-H. Identification of distributions associated with each PSF needs to be defined, and may change depending upon the scenario. However it is very unlikely that each PSF level is equally likely as the resulting HEP distribution is strongly centered at 100%, which is unrealistic. Other distributions may need to be identified for PSFs, to facilitate the transition to dynamic task modeling. Additionally discrete distributions need to be exchanged for continuous so that simulations for the HFE can further advance. This paper provides a method to explore dynamic subtask to task translation and provides examples of the process using the SPAR-H method.

  5. Successful application of virtual screening and molecular dynamics simulations against antimalarial molecular targets

    Directory of Open Access Journals (Sweden)

    Renata Rachide Nunes

    Full Text Available The main challenge in the control of malaria has been the emergence of drug-resistant parasites. The presence of drug-resistant Plasmodium sp. has raised the need for new antimalarial drugs. Molecular modelling techniques have been used as tools to develop new drugs. In this study, we employed virtual screening of a pyrazol derivative (Tx001 against four malaria targets: plasmepsin-IV, plasmepsin-II, falcipain-II, and PfATP6. The receiver operating characteristic curves and area under the curve (AUC were established for each molecular target. The AUC values obtained for plasmepsin-IV, plasmepsin-II, and falcipain-II were 0.64, 0.92, and 0.94, respectively. All docking simulations were carried out using AutoDock Vina software. The ligand Tx001 exhibited a better interaction with PfATP6 than with the reference compound (-12.2 versus -6.8 Kcal/mol. The Tx001-PfATP6 complex was submitted to molecular dynamics simulations in vacuum implemented on an NAMD program. The ligand Tx001 docked at the same binding site as thapsigargin, which is a natural inhibitor of PfATP6. Compound TX001 was evaluated in vitro with a P. falciparum strain (W2 and a human cell line (WI-26VA4. Tx001 was discovered to be active against P. falciparum (IC50 = 8.2 µM and inactive against WI-26VA4 (IC50 > 200 µM. Further ligand optimisation cycles generated new prospects for docking and biological assays.

  6. Dynamic Simulation of Human Thermoregulation and Heat Transfer for Spaceflight Applications

    Science.gov (United States)

    Miller, Thomas R.; Nelson, David A.; Bue, Grant; Kuznetz, Lawrence

    2011-01-01

    Models of human thermoregulation and heat transfer date from the early 1970s and have been developed for applications ranging from evaluating thermal comfort in spacecraft and aircraft cabin environments to predicting heat stress during EVAs. Most lumped or compartment models represent the body as an assemblage cylindrical and spherical elements which may be subdivided into layers to describe tissue heterogeneity. Many existing models are of limited usefulness in asymmetric thermal environments, such as may be encountered during an EVA. Conventional whole-body clothing models also limit the ability to describe local surface thermal and evaporation effects in sufficient detail. A further limitation is that models based on a standard man model are not readily scalable to represent large or small subjects. This work describes development of a new human thermal model derived from the 41-node man model. Each segment is divided into four concentric, constant thickness cylinders made up of a central core surrounded by muscle, fat, and skin, respectively. These cylinders are connected by the flow of blood from a central blood pool to each part. The central blood pool is updated at each time step, based on a whole-body energy balance. Results show the model simulates core and surface temperature histories, sweat evaporation and metabolic rates which generally are consistent with controlled exposures of human subjects. Scaling rules are developed to enable simulation of small and large subjects (5th percentile and 95th percentile). Future refinements will include a clothing model that addresses local surface insulation and permeation effects and developing control equations to describe thermoregulatory effects such as may occur with prolonged weightlessness or with aging.

  7. Application of computational fluid dynamics (CFD) simulation in a vertical axis wind turbine (VAWT) system

    Science.gov (United States)

    Kao, Jui-Hsiang; Tseng, Po-Yuan

    2018-01-01

    The objective of this paper is to describe the application of CFD (Computational fluid dynamics) technology in the matching of turbine blades and generator to increase the efficiency of a vertical axis wind turbine (VAWT). A VAWT is treated as the study case here. The SST (Shear-Stress Transport) k-ω turbulence model with SIMPLE algorithm method in transient state is applied to solve the T (torque)-N (r/min) curves of the turbine blades at different wind speed. The T-N curves of the generator at different CV (constant voltage) model are measured. Thus, the T-N curves of the turbine blades at different wind speed can be matched by the T-N curves of the generator at different CV model to find the optimal CV model. As the optimal CV mode is selected, the characteristics of the operating points, such as tip speed ratio, revolutions per minute, blade torque, and efficiency, can be identified. The results show that, if the two systems are matched well, the final output power at a high wind speed of 9-10 m/s will be increased by 15%.

  8. Dynamic Simulation as a tool to improve the efficiency of Energy Sytems. Applications in the Steel Industry

    Directory of Open Access Journals (Sweden)

    Kitzber R.

    2012-10-01

    Full Text Available To answer the need in reducing the amount and costs of the energetic consumptions in large industries, improvement methods mostly based on stationary considerations are being used today. It is difficult with such approaches to consider potentials hidden in time dependent effects. The batch operated processes of an Integrated Iron and Steel Plant (IISP typically show time dependent behaviour. Therefore, dynamic considerations are used in this paper to increase the efficiency of energy systems (steam and hot water networks in a European IISP. This allows the consideration of potential improvements not only through modifications of the process design and operating conditions but also through optimized control parameters, and enhancement of the transient operation procedures. This paper describes an improvement procedure for the considered energy systems. The physical modelling of all main components (sources, network piping, valves and control devices, is carried out with the simulation program APROS. The potential use of the physical dynamic models is then illustrated by a practical example, which deals with the operating conditions enhancement of a steam turbine. Finally, the application range of the developed simulation models is discussed. Especially, their further utilization for the implementation of model predictive control is outlined.

  9. Application of stochastic dynamic simulation to waste form qualification for the HWVP vitrification process

    International Nuclear Information System (INIS)

    Kuhn, W.L.; Westsik, J.H. Jr.

    1989-01-01

    Processing steps during the conversion of high-level nuclear waste into borosilicate glass in the Hanford Waste Vitrification Plant are being simulated on a computer by addressing transient mass balances. The results are being used to address the US Department of Energy's Waste Form Qualification requirements. The simulated addresses discontinuous (batch) operations and perturbations in the transient behavior of the process caused by errors in measurements and control actions. A collection of tests, based on process measurements, is continually checked and used to halt the simulated process when specified conditions are met. An associated set of control actions is then implemented in the simulation. The results for an example simulation are shown. 8 refs

  10. Molecular dynamics simulations of the penetration lengths: application within the fluctuation theory for diffusion coefficients

    DEFF Research Database (Denmark)

    Galliero, Guillaume; Medvedev, Oleg; Shapiro, Alexander

    2005-01-01

    A 322 (2004) 151). In the current study, a fast molecular dynamics scheme has been developed to determine the values of the penetration lengths in Lennard-Jones binary systems. Results deduced from computations provide a new insight into the concept of penetration lengths. It is shown for four different...... fluctuation theory and molecular dynamics scheme exhibit consistent trends and average deviations from experimental data around 10-20%. (c) 2004 Elsevier B.V. All rights reserved....

  11. Molecular dynamics simulations

    International Nuclear Information System (INIS)

    Alder, B.J.

    1985-07-01

    The molecular dynamics computer simulation discovery of the slow decay of the velocity autocorrelation function in fluids is briefly reviewed in order to contrast that long time tail with those observed for the stress autocorrelation function in fluids and the velocity autocorrelation function in the Lorentz gas. For a non-localized particle in the Lorentz gas it is made plausible that even if it behaved quantum mechanically its long time tail would be the same as the classical one. The generalization of Fick's law for diffusion for the Lorentz gas, necessary to avoid divergences due to the slow decay of correlations, is presented. For fluids, that generalization has not yet been established, but the region of validity of generalized hydrodynamics is discussed. 20 refs., 5 figs

  12. Least squares approach for initial data recovery in dynamic data-driven applications simulations

    KAUST Repository

    Douglas, C.

    2010-12-01

    In this paper, we consider the initial data recovery and the solution update based on the local measured data that are acquired during simulations. Each time new data is obtained, the initial condition, which is a representation of the solution at a previous time step, is updated. The update is performed using the least squares approach. The objective function is set up based on both a measurement error as well as a penalization term that depends on the prior knowledge about the solution at previous time steps (or initial data). Various numerical examples are considered, where the penalization term is varied during the simulations. Numerical examples demonstrate that the predictions are more accurate if the initial data are updated during the simulations. © Springer-Verlag 2011.

  13. Dynamic Simulation of a Proton Exchange Membrane Fuel Cell System For Automotive Applications

    DEFF Research Database (Denmark)

    Rabbani, Raja Abid; Rokni, Masoud

    2012-01-01

    parameters have been adjusted specifically for a 21.2 kW Ballard stack [1]. This model also incorporates the effects of water cross-over in the fuel cell membrane. Controls for temperatures, pressures, reactant stoichiometry and flows are implemented to simulate the system behaviour for different loads...

  14. Least squares approach for initial data recovery in dynamic data-driven applications simulations

    KAUST Repository

    Douglas, C.; Efendiev, Y.; Ewing, R.; Ginting, V.; Lazarov, R.; Cole, M.; Jones, G.

    2010-01-01

    In this paper, we consider the initial data recovery and the solution update based on the local measured data that are acquired during simulations. Each time new data is obtained, the initial condition, which is a representation of the solution at a

  15. Application of users’ light-switch stochastic models to dynamic energy simulation

    DEFF Research Database (Denmark)

    Camisassi, V.; Fabi, V.; Andersen, Rune Korsholm

    2015-01-01

    deterministic inputs, due to the uncertain nature of human behaviour. In this paper, new stochastic models of users’ interaction with artificial lighting systems are developed and implemented in the energy simulation software IDA ICE. They were developed from field measurements in an office building in Prague......The design of an innovative building should include building overall energy flows estimation. They are principally related to main six influencing factors (IEA-ECB Annex 53): climate, building envelope and equipment, operation and maintenance, occupant behaviour and indoor environment conditions...

  16. Characterization of dynamical systems under noise using recurrence networks: Application to simulated and EEG data

    International Nuclear Information System (INIS)

    Puthanmadam Subramaniyam, Narayan; Hyttinen, Jari

    2014-01-01

    In this letter, we study the influence of observational noise on recurrence network (RN) measures, the global clustering coefficient (C) and average path length (L) using the Rössler system and propose the application of RN measures to analyze the structural properties of electroencephalographic (EEG) data. We find that for an appropriate recurrence rate (RR>0.02) the influence of noise on C can be minimized while L is independent of RR for increasing levels of noise. Indications of structural complexity were found for healthy EEG, but to a lesser extent than epileptic EEG. Furthermore, C performed better than L in case of epileptic EEG. Our results show that RN measures can provide insights into the structural properties of EEG in normal and pathological states. - Highlights: • We study the influence of noise on the recurrence network measures C and L. • We propose the application of C and L to healthy and epileptic EEG data. • The influence of noise can be minimized by increasing the recurrence rate. • Measures C and L can describe the structural complexity of EEG data. • In case of epileptic EEG, C performs better than L

  17. Characterization of dynamical systems under noise using recurrence networks: Application to simulated and EEG data

    Energy Technology Data Exchange (ETDEWEB)

    Puthanmadam Subramaniyam, Narayan, E-mail: npsubramaniyam@gmail.com [Department of Electronics and Communications, Tampere University of Technology, Tampere (Finland); BioMediTech, Tampere (Finland); Hyttinen, Jari [Department of Electronics and Communications, Tampere University of Technology, Tampere (Finland); BioMediTech, Tampere (Finland)

    2014-10-24

    In this letter, we study the influence of observational noise on recurrence network (RN) measures, the global clustering coefficient (C) and average path length (L) using the Rössler system and propose the application of RN measures to analyze the structural properties of electroencephalographic (EEG) data. We find that for an appropriate recurrence rate (RR>0.02) the influence of noise on C can be minimized while L is independent of RR for increasing levels of noise. Indications of structural complexity were found for healthy EEG, but to a lesser extent than epileptic EEG. Furthermore, C performed better than L in case of epileptic EEG. Our results show that RN measures can provide insights into the structural properties of EEG in normal and pathological states. - Highlights: • We study the influence of noise on the recurrence network measures C and L. • We propose the application of C and L to healthy and epileptic EEG data. • The influence of noise can be minimized by increasing the recurrence rate. • Measures C and L can describe the structural complexity of EEG data. • In case of epileptic EEG, C performs better than L.

  18. [Dynamic observation, simulation and application of soil CO2 concentration: a review].

    Science.gov (United States)

    Sheng, Hao; Luo, Sha; Zhou, Ping; Li, Teng-Yi; Wang, Juan; Li, Jie

    2012-10-01

    Soil CO2 concentration is the consequences of biological activities in above- and below-ground, and its fluctuation may significantly affect the future atmospheric CO2 concentration and the projected climate change. This paper reviewed the methodologies for measuring the soil CO2 concentration in situ as well as their advantages and disadvantages, analyzed the variation patterns and controlling factors of soil CO2 concentration across the temporal (diurnal, several days, seasonal and inter-annual) and spatial (soil profile, site and landscape) scales, introduced the primary empirical and mechanical models for estimating and predicting soil CO2 concentration, and summarized the applications and constraints of soil CO2 concentration gradient in determining soil respiration. Four research priorities were proposed, i. e., to develop new techniques for collecting and determining the soil CO2 in severe soil conditions (e. g., flooding, lithoso and others), to approach the responses of soil CO2 concentration to weather change and related regulation mechanisms, to strengthen the researches on the spatial heterogeneity of soil CO2 concentration, and to expand the applications of soil CO2 concentration gradient in the measurement of tropical-subtropical soil respiration.

  19. Numerical simulation of dynamics of brushless dc motors for aerospace and other applications. Volume 2: User's guide to computer EMA model

    Science.gov (United States)

    Demerdash, N. A. O.; Nehl, T. W.

    1979-01-01

    A description and user's guide of the computer program developed to simulate the dynamics of an electromechanical actuator for aerospace applications are presented. The effects of the stator phase currents on the permanent magnets of the rotor are examined. The voltage and current waveforms present in the power conditioner network during the motoring, regenerative braking, and plugging modes of operation are presented and discussed.

  20. Interactive desktop analysis of high resolution simulations: application to turbulent plume dynamics and current sheet formation

    International Nuclear Information System (INIS)

    Clyne, John; Mininni, Pablo; Norton, Alan; Rast, Mark

    2007-01-01

    The ever increasing processing capabilities of the supercomputers available to computational scientists today, combined with the need for higher and higher resolution computational grids, has resulted in deluges of simulation data. Yet the computational resources and tools required to make sense of these vast numerical outputs through subsequent analysis are often far from adequate, making such analysis of the data a painstaking, if not a hopeless, task. In this paper, we describe a new tool for the scientific investigation of massive computational datasets. This tool (VAPOR) employs data reduction, advanced visualization, and quantitative analysis operations to permit the interactive exploration of vast datasets using only a desktop PC equipped with a commodity graphics card. We describe VAPORs use in the study of two problems. The first, motivated by stellar envelope convection, investigates the hydrodynamic stability of compressible thermal starting plumes as they descend through a stratified layer of increasing density with depth. The second looks at current sheet formation in an incompressible helical magnetohydrodynamic flow to understand the early spontaneous development of quasi two-dimensional (2D) structures embedded within the 3D solution. Both of the problems were studied at sufficiently high spatial resolution, a grid of 504 2 by 2048 points for the first and 1536 3 points for the second, to overwhelm the interactive capabilities of typically available analysis resources

  1. Characterization of dynamical systems under noise using recurrence networks: Application to simulated and EEG data

    Science.gov (United States)

    Puthanmadam Subramaniyam, Narayan; Hyttinen, Jari

    2014-10-01

    In this letter, we study the influence of observational noise on recurrence network (RN) measures, the global clustering coefficient (C) and average path length (L) using the Rössler system and propose the application of RN measures to analyze the structural properties of electroencephalographic (EEG) data. We find that for an appropriate recurrence rate (RR>0.02) the influence of noise on C can be minimized while L is independent of RR for increasing levels of noise. Indications of structural complexity were found for healthy EEG, but to a lesser extent than epileptic EEG. Furthermore, C performed better than L in case of epileptic EEG. Our results show that RN measures can provide insights into the structural properties of EEG in normal and pathological states.

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

    Science.gov (United States)

    Xu, J.; Shiming, W.

    2012-12-01

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

  3. Dynamic simulation of a reboiler

    International Nuclear Information System (INIS)

    Moeck, E.O.; McMorran, P.D.

    1977-07-01

    A hybrid-computer simulation of reboiler dynamics was prepared, comprising models of steam condensation in tubes, heat conduction, steam generation, a surge tank, steam transmission line and flow-control valve. Time and frequency responses were obtained to illustrate the dynamics of this multivariable process. (author)

  4. Lattice dynamics and molecular dynamics simulation of complex materials

    International Nuclear Information System (INIS)

    Chaplot, S.L.

    1997-01-01

    In this article we briefly review the lattice dynamics and molecular dynamics simulation techniques, as used for complex ionic and molecular solids, and demonstrate a number of applications through examples of our work. These computational studies, along with experiments, have provided microscopic insight into the structure and dynamics, phase transitions and thermodynamical properties of a variety of materials including fullerene, high temperature superconducting oxides and geological minerals as a function of pressure and temperature. The computational techniques also allow the study of the structures and dynamics associated with disorder, defects, surfaces, interfaces etc. (author)

  5. On a fast numerical tool for nuclear accidental dynamic phenomenology and application to the real time simulation of Lady Godiva

    International Nuclear Information System (INIS)

    Bindel, Laurent; Gamess, Andre; Jasserand, Frederic; Laporte, Sebastien

    2003-01-01

    This paper present a modern numerical method, implemented in a TUI-code named MacDSP, for solving any set of differential equations and in particular phenomenological accidental dynamic calculations. The speed efficiency of such an approach, thanks to the use of the hybrid-level power offered by C++ and an ad-hoc design, make it possible to construct the first kid of a family of real time simulator employing the video games technology DirectX TM : Lady Godiva Real Time Simulator. (author)

  6. Hat cycle dynamic simulation

    International Nuclear Information System (INIS)

    Trucco, A.; Corallo, C.; Pini Prato, A.; Porro, S.

    1999-01-01

    Among the innovative cycle recently proposed in literature, the Humid Air Turbine Cycle - Hat better seems to fulfil the main energy market requirements of today: High efficiency in a large power ranger, low pollution, low specific capital cost. The previous results of an analysis at partial load and transient conditions are here presented, where the Hat plant has been simulated using the original model implemented in LEGO environment [it

  7. Engineering dynamics from the Lagrangian to simulation

    CERN Document Server

    Gans, Roger F

    2013-01-01

    This engineering dynamics textbook is aimed at beginning graduate students in mechanical engineering and other related engineering disciplines who need training in dynamics as applied to engineering mechanisms. It introduces the formal mathematical development of Lagrangian mechanics (and its corollaries), while solving numerous engineering applications. The author’s goal is to instill an understanding of the basic physics required for engineering dynamics, while providing a recipe (algorithm) for the simulation of engineering mechanisms such as robots. The book is reasonably self-contained so that the practicing engineer interested in this area can also make use of it. This book is made accessible to the widest possible audience by numerous, solved examples and diagrams that apply the principles to real engineering applications. • Provides an applied textbook for intermediate/advanced engineering dynamics courses; • Discusses Lagrangian mechanics in the context of numerous engineering applications...

  8. Development of HTGR plant dynamics simulation code

    International Nuclear Information System (INIS)

    Ohashi, Kazutaka; Tazawa, Yujiro; Mitake, Susumu; Suzuki, Katsuo.

    1987-01-01

    Plant dynamics simulation analysis plays an important role in the design work of nuclear power plant especially in the plant safety analysis, control system analysis, and transient condition analysis. The authors have developed the plant dynamics simulation code named VESPER, which is applicable to the design work of High Temperature Engineering Test Reactor, and have been improving the code corresponding to the design changes made in the subsequent design works. This paper describes the outline of VESPER code and shows its sample calculation results selected from the recent design work. (author)

  9. Electron beam simulation applicators

    International Nuclear Information System (INIS)

    Purdy, J.A.

    1983-01-01

    A system for simulating electron beam treatment portals using low-temperature melting point alloy is described. Special frames having the same physical dimensions as the electron beam applicators used on the Varian Clinac 20 linear accelerator were designed and constructed

  10. C++QEDv2 Milestone 10: A C++/Python application-programming framework for simulating open quantum dynamics

    Science.gov (United States)

    Sandner, Raimar; Vukics, András

    2014-09-01

    ++ libraries, GNU Scientific Library, Blitz++, FLENS, NumPy, SciPy Catalogue identifier of previous version: AELU_v1_0 Journal reference of previous version: Comput. Phys. Comm. 183 (2012) 1381 Does the new version supersede the previous version?: Yes Nature of problem: Definition of (open) composite quantum systems out of elementary building blocks [2,3]. Manipulation of such systems, with emphasis on dynamical simulations such as Master-equation evolution [4] and Monte Carlo wave-function simulation [5]. Solution method: Master equation, Monte Carlo wave-function method Reasons for new version: The new version is mainly a feature release, but it does correct some problems of the previous version, especially as regards the build system. Summary of revisions: We give an example for a typical Python script implementing the ring-cavity system presented in Sec. 3.3 of Ref. [2]: Restrictions: Total dimensionality of the system. Master equation-few thousands. Monte Carlo wave-function trajectory-several millions. Unusual features: Because of the heavy use of compile-time algorithms, compilation of programs written in the framework may take a long time and much memory (up to several GBs). Additional comments: The framework is not a program, but provides and implements an application-programming interface for developing simulations in the indicated problem domain. We use several C++11 features which limits the range of supported compilers (g++ 4.7, clang++ 3.1) Documentation, http://cppqed.sourceforge.net/ Running time: Depending on the magnitude of the problem, can vary from a few seconds to weeks. References: [1] Entry point: http://cppqed.sf.net [2] A. Vukics, C++QEDv2: The multi-array concept and compile-time algorithms in the definition of composite quantum systems, Comp. Phys. Comm. 183(2012)1381. [3] A. Vukics, H. Ritsch, C++QED: an object-oriented framework for wave-function simulations of cavity QED systems, Eur. Phys. J. D 44 (2007) 585. [4] H. J. Carmichael, An Open

  11. Modelling and dynamic simulation of processes with 'MATLAB'. An application of a natural gas installation in a power plant

    International Nuclear Information System (INIS)

    Gonzalez-Bustamante, J.A.; Sala, J.M.; Lopez-Gonzalez, L.M.; Miguez, J.L.; Flores, I.

    2007-01-01

    In this paper, it is proposed to incorporate the analysis of the dynamic performance of the process into the design and engineering stage of projects as a means of analysing and resolving this type of problem. The following contributions are made with this objective in mind:(a)The barriers in the way of dynamic analysis are identified. (b)Software tools which make dynamic analysis accessible during the design and engineering phase of the project are proposed. To achieve this goal, modelling and mathematical simulation are used, with the following features: *strict modelling of mass, momentum and energy conservation equations as well as state equations, and *utilisation of the 'Matlab-Simulink' package as the base-software tool. (c)The procedure and tool proposed for dynamic analysis during the design phase should enable these studies to be carried out at a reasonable cost and time for regular industrial projects, and not just for large research projects or nuclear power plants. To complete this paper, we apply our method to a natural gas installation in a power plant. The model is applied to study the transients of a natural gas supply line to a steam-electric power plant. The results of the model have been validated with the actual data on the boiler trip obtained from the distributed control system of a steam-electric power plant

  12. Dynamic large eddy simulation: Stability via realizability

    Science.gov (United States)

    Mokhtarpoor, Reza; Heinz, Stefan

    2017-10-01

    The concept of dynamic large eddy simulation (LES) is highly attractive: such methods can dynamically adjust to changing flow conditions, which is known to be highly beneficial. For example, this avoids the use of empirical, case dependent approximations (like damping functions). Ideally, dynamic LES should be local in physical space (without involving artificial clipping parameters), and it should be stable for a wide range of simulation time steps, Reynolds numbers, and numerical schemes. These properties are not trivial, but dynamic LES suffers from such problems over decades. We address these questions by performing dynamic LES of periodic hill flow including separation at a high Reynolds number Re = 37 000. For the case considered, the main result of our studies is that it is possible to design LES that has the desired properties. It requires physical consistency: a PDF-realizable and stress-realizable LES model, which requires the inclusion of the turbulent kinetic energy in the LES calculation. LES models that do not honor such physical consistency can become unstable. We do not find support for the previous assumption that long-term correlations of negative dynamic model parameters are responsible for instability. Instead, we concluded that instability is caused by the stable spatial organization of significant unphysical states, which are represented by wall-type gradient streaks of the standard deviation of the dynamic model parameter. The applicability of our realizability stabilization to other dynamic models (including the dynamic Smagorinsky model) is discussed.

  13. Off-fault plasticity in three-dimensional dynamic rupture simulations using a modal Discontinuous Galerkin method on unstructured meshes: Implementation, verification, and application

    Science.gov (United States)

    Wollherr, Stephanie; Gabriel, Alice-Agnes; Uphoff, Carsten

    2018-05-01

    The dynamics and potential size of earthquakes depend crucially on rupture transfers between adjacent fault segments. To accurately describe earthquake source dynamics, numerical models can account for realistic fault geometries and rheologies such as nonlinear inelastic processes off the slip interface. We present implementation, verification, and application of off-fault Drucker-Prager plasticity in the open source software SeisSol (www.seissol.org). SeisSol is based on an arbitrary high-order derivative modal Discontinuous Galerkin (ADER-DG) method using unstructured, tetrahedral meshes specifically suited for complex geometries. Two implementation approaches are detailed, modelling plastic failure either employing sub-elemental quadrature points or switching to nodal basis coefficients. At fine fault discretizations the nodal basis approach is up to 6 times more efficient in terms of computational costs while yielding comparable accuracy. Both methods are verified in community benchmark problems and by three dimensional numerical h- and p-refinement studies with heterogeneous initial stresses. We observe no spectral convergence for on-fault quantities with respect to a given reference solution, but rather discuss a limitation to low-order convergence for heterogeneous 3D dynamic rupture problems. For simulations including plasticity, a high fault resolution may be less crucial than commonly assumed, due to the regularization of peak slip rate and an increase of the minimum cohesive zone width. In large-scale dynamic rupture simulations based on the 1992 Landers earthquake, we observe high rupture complexity including reverse slip, direct branching, and dynamic triggering. The spatio-temporal distribution of rupture transfers are altered distinctively by plastic energy absorption, correlated with locations of geometrical fault complexity. Computational cost increases by 7% when accounting for off-fault plasticity in the demonstrating application. Our results

  14. CFD simulations on the dynamics of liquid sloshing and its control in a storage tank for spent fuel applications

    International Nuclear Information System (INIS)

    Sanapala, V.S.; Velusamy, K.; Patnaik, B.S.V.

    2016-01-01

    Highlights: • Dynamics of sloshing in partially filled spent fuel storage tanks is numerically simulated. • Two type of baffle plates were examined towards the control of slosh suppression. • An optimum baffles configuration was obtained, after carrying out systematic investigations. • This vertical baffle design was effective, when tested for a seismic excitation (El centro). - Abstract: Spent nuclear liquid waste is often kept in partially filled storage tanks. When such storage tanks are subjected to wind and/or earthquake induced excitations, this could lead to detrimental conditions. Therefore, storage tank designers should ensure safe design margins and develop methodologies to overcome a wide range of possible scenarios. In the present study, systematic numerical simulations are carried out to investigate the sloshing dynamics of liquid in a storage tank, subjected to seismic excitation. As a precursor, the influence of resonant harmonic excitation on the free surface displacement, pressure distribution, slosh forces etc. is studied. To suppress the free surface fluctuations and the associated slosh force, two types of baffles viz., ring and vertical baffle are examined. Based on the response to an imposed harmonic excitation, the vertical baffle plate in the middle of the tank, was found to be effective and its dimensions are systematically optimized. This baffle geometry was tested for a well known seismic excitation (El Centro) and it was observed to effectively suppress free surface fluctuations and the slosh forces.

  15. Models for Dynamic Applications

    DEFF Research Database (Denmark)

    Sales-Cruz, Mauricio; Morales Rodriguez, Ricardo; Heitzig, Martina

    2011-01-01

    This chapter covers aspects of the dynamic modelling and simulation of several complex operations that include a controlled blending tank, a direct methanol fuel cell that incorporates a multiscale model, a fluidised bed reactor, a standard chemical reactor and finally a polymerisation reactor...... be applied to formulate, analyse and solve these dynamic problems and how in the case of the fuel cell problem the model consists of coupledmeso and micro scale models. It is shown how data flows are handled between the models and how the solution is obtained within the modelling environment....

  16. Utility application of simulation software

    International Nuclear Information System (INIS)

    Sudduth, A.L.

    1986-01-01

    The purpose of this paper is to discuss dynamic system simulation from the perspective of a successful utility user. In it, four aspects of the issue of utility use of simulation will be addressed: (1) What simulation software is available to utilities which can be of practical assistance with a modest investment in staff and training. (2) To what specific problems can utilities apply the technique of simulation and achieve reasonably cost effective results. (3) What the advantages are of in-house dynamic simulation capability, as opposed to depending on NSSS vendors or consultants. (4) What the prospects are for wider use of dynamic simulation in the utility industry

  17. Analysis, Modeling, and Simulation (AMS) Testbed Development and Evaluation to Support Dynamic Mobility Applications (DMA) and Active Transportation and Demand Management (ATDM) Programs - calibration Report for Phoenix Testbed : Final Report. [supporting datasets - Phoenix Testbed

    Science.gov (United States)

    2017-07-26

    The datasets in this zip file are in support of FHWA-JPO-16-379, Analysis, Modeling, and Simulation (AMS) Testbed Development and Evaluation to Support Dynamic Mobility Applications (DMA) and Active Transportation and Demand Management (ATDM) Program...

  18. Analysis, modeling, and simulation (AMS) testbed development and evaluation to support dynamic mobility applications (DMA) and active transportation and demand management (ATDM) programs - evaluation summary for the San Diego testbed

    Science.gov (United States)

    2017-08-01

    The primary objective of this project is to develop multiple simulation testbeds and transportation models to evaluate the impacts of Connected Vehicle Dynamic Mobility Applications (DMA) and Active Transportation and Demand Management (ATDM) strateg...

  19. Analysis, modeling, and simulation (AMS) testbed development and evaluation to support dynamic mobility applications (DMA) and active transportation and demand management (ATDM) programs — evaluation report for ATDM program.

    Science.gov (United States)

    2017-07-16

    The primary objective of this project is to develop multiple simulation testbeds/transportation models to evaluate the impacts of Dynamic Mobility Applications (DMA) and the Active Transportation and Demand Management (ATDM) strategies. Specifically,...

  20. Analysis, Modeling, and Simulation (AMS) Testbed Development and Evaluation to Support Dynamic Mobility Applications (DMA) and Active Transportation and Demand Management (ATDM) Programs : Evaluation Report for the San Diego Testbed : Draft Report.

    Science.gov (United States)

    2017-07-01

    The primary objective of this project is to develop multiple simulation testbeds and transportation models to evaluate the impacts of Connected Vehicle Dynamic Mobility Applications (DMA) and Active Transportation and Demand Management (ATDM) strateg...

  1. Analysis, Modeling, and Simulation (AMS) Testbed Development and Evaluation to Support Dynamic Mobility Applications (DMA) and Active Transportation and Demand Management (ATDM) Programs - Evaluation Report for the San Diego Testbed

    Science.gov (United States)

    2017-07-01

    The primary objective of this project is to develop multiple simulation testbeds and transportation models to evaluate the impacts of Connected Vehicle Dynamic Mobility Applications (DMA) and Active Transportation and Demand Management (ATDM) strateg...

  2. Applicability of effective fragment potential version 2 - Molecular dynamics (EFP2-MD) simulations for predicting excess properties of mixed solvents

    Science.gov (United States)

    Kuroki, Nahoko; Mori, Hirotoshi

    2018-02-01

    Effective fragment potential version 2 - molecular dynamics (EFP2-MD) simulations, where the EFP2 is a polarizable force field based on ab initio electronic structure calculations were applied to water-methanol binary mixture. Comparing EFP2s defined with (aug-)cc-pVXZ (X = D,T) basis sets, it was found that large sets are necessary to generate sufficiently accurate EFP2 for predicting mixture properties. It was shown that EFP2-MD could predict the excess molar volume. Since the computational cost of EFP2-MD are far less than ab initio MD, the results presented herein demonstrate that EFP2-MD is promising for predicting physicochemical properties of novel mixed solvents.

  3. Kinetics from Replica Exchange Molecular Dynamics Simulations.

    Science.gov (United States)

    Stelzl, Lukas S; Hummer, Gerhard

    2017-08-08

    Transitions between metastable states govern many fundamental processes in physics, chemistry and biology, from nucleation events in phase transitions to the folding of proteins. The free energy surfaces underlying these processes can be obtained from simulations using enhanced sampling methods. However, their altered dynamics makes kinetic and mechanistic information difficult or impossible to extract. Here, we show that, with replica exchange molecular dynamics (REMD), one can not only sample equilibrium properties but also extract kinetic information. For systems that strictly obey first-order kinetics, the procedure to extract rates is rigorous. For actual molecular systems whose long-time dynamics are captured by kinetic rate models, accurate rate coefficients can be determined from the statistics of the transitions between the metastable states at each replica temperature. We demonstrate the practical applicability of the procedure by constructing master equation (Markov state) models of peptide and RNA folding from REMD simulations.

  4. Algorithms for GPU-based molecular dynamics simulations of complex fluids: Applications to water, mixtures, and liquid crystals.

    Science.gov (United States)

    Kazachenko, Sergey; Giovinazzo, Mark; Hall, Kyle Wm; Cann, Natalie M

    2015-09-15

    A custom code for molecular dynamics simulations has been designed to run on CUDA-enabled NVIDIA graphics processing units (GPUs). The double-precision code simulates multicomponent fluids, with intramolecular and intermolecular forces, coarse-grained and atomistic models, holonomic constraints, Nosé-Hoover thermostats, and the generation of distribution functions. Algorithms to compute Lennard-Jones and Gay-Berne interactions, and the electrostatic force using Ewald summations, are discussed. A neighbor list is introduced to improve scaling with respect to system size. Three test systems are examined: SPC/E water; an n-hexane/2-propanol mixture; and a liquid crystal mesogen, 2-(4-butyloxyphenyl)-5-octyloxypyrimidine. Code performance is analyzed for each system. With one GPU, a 33-119 fold increase in performance is achieved compared with the serial code while the use of two GPUs leads to a 69-287 fold improvement and three GPUs yield a 101-377 fold speedup. © 2015 Wiley Periodicals, Inc.

  5. Computational study of the activity, dynamics, energetics and conformations of insulin analogues using molecular dynamics simulations: Application to hyperinsulinemia and the critical residue B26

    Directory of Open Access Journals (Sweden)

    Anastasios Papaioannou

    2017-09-01

    Full Text Available Due to the increasing prevalence of diabetes, finding therapeutic analogues for insulin has become an urgent issue. While many experimental studies have been performed towards this end, they have limited scope to examine all aspects of the effect of a mutation. Computational studies can help to overcome these limitations, however, relatively few studies that focus on insulin analogues have been performed to date. Here, we present a comprehensive computational study of insulin analogues—three mutant insulins that have been identified with hyperinsulinemia and three mutations on the critical B26 residue that exhibit similar binding affinity to the insulin receptor—using molecular dynamics simulations with the aim of predicting how mutations of insulin affect its activity, dynamics, energetics and conformations. The time evolution of the conformers is studied in long simulations. The probability density function and potential of mean force calculations are performed on each insulin analogue to unravel the effect of mutations on the dynamics and energetics of insulin activation. Our conformational study can decrypt the key features and molecular mechanisms that are responsible for an enhanced or reduced activity of an insulin analogue. We find two key results: 1 hyperinsulinemia may be due to the drastically reduced activity (and binding affinity of the mutant insulins. 2 Y26BS and Y26BE are promising therapeutic candidates for insulin as they are more active than WT-insulin. The analysis in this work can be readily applied to any set of mutations on insulin to guide development of more effective therapeutic analogues.

  6. Dynamic bounds coupled with Monte Carlo simulations

    Energy Technology Data Exchange (ETDEWEB)

    Rajabalinejad, M., E-mail: M.Rajabalinejad@tudelft.n [Faculty of Civil Engineering, Delft University of Technology, Delft (Netherlands); Meester, L.E. [Delft Institute of Applied Mathematics, Delft University of Technology, Delft (Netherlands); Gelder, P.H.A.J.M. van; Vrijling, J.K. [Faculty of Civil Engineering, Delft University of Technology, Delft (Netherlands)

    2011-02-15

    For the reliability analysis of engineering structures a variety of methods is known, of which Monte Carlo (MC) simulation is widely considered to be among the most robust and most generally applicable. To reduce simulation cost of the MC method, variance reduction methods are applied. This paper describes a method to reduce the simulation cost even further, while retaining the accuracy of Monte Carlo, by taking into account widely present monotonicity. For models exhibiting monotonic (decreasing or increasing) behavior, dynamic bounds (DB) are defined, which in a coupled Monte Carlo simulation are updated dynamically, resulting in a failure probability estimate, as well as a strict (non-probabilistic) upper and lower bounds. Accurate results are obtained at a much lower cost than an equivalent ordinary Monte Carlo simulation. In a two-dimensional and a four-dimensional numerical example, the cost reduction factors are 130 and 9, respectively, where the relative error is smaller than 5%. At higher accuracy levels, this factor increases, though this effect is expected to be smaller with increasing dimension. To show the application of DB method to real world problems, it is applied to a complex finite element model of a flood wall in New Orleans.

  7. Application of pulsed multi-ion irradiations in radiation damage research: A stochastic cluster dynamics simulation study

    Science.gov (United States)

    Hoang, Tuan L.; Nazarov, Roman; Kang, Changwoo; Fan, Jiangyuan

    2018-07-01

    Under the multi-ion irradiation conditions present in accelerated material-testing facilities or fission/fusion nuclear reactors, the combined effects of atomic displacements with radiation products may induce complex synergies in the structural materials. However, limited access to multi-ion irradiation facilities and the lack of computational models capable of simulating the evolution of complex defects and their synergies make it difficult to understand the actual physical processes taking place in the materials under these extreme conditions. In this paper, we propose the application of pulsed single/dual-beam irradiation as replacements for the expensive steady triple-beam irradiation to study radiation damages in materials under multi-ion irradiation.

  8. Molecular dynamics simulations of shock compressed heterogeneous materials. II. The graphite/diamond transition case for astrophysics applications

    Science.gov (United States)

    Pineau, N.; Soulard, L.; Colombet, L.; Carrard, T.; Pellé, A.; Gillet, Ph.; Clérouin, J.

    2015-03-01

    We present a series of molecular dynamics simulations of the shock compression of copper matrices containing a single graphite inclusion: these model systems can be related to some specific carbon-rich rocks which, after a meteoritic impact, are found to contain small fractions of nanodiamonds embedded in graphite in the vicinity of high impedance minerals. We show that the graphite to diamond transformation occurs readily for nanometer-sized graphite inclusions, via a shock accumulation process, provided the pressure threshold of the bulk graphite/diamond transition is overcome, independently of the shape or size of the inclusion. Although high diamond yields (˜80%) are found after a few picoseconds in all cases, the transition is non-isotropic and depends substantially on the relative orientation of the graphite stack with respect to the shock propagation, leading to distinct nucleation processes and size-distributions of the diamond grains. A substantial regraphitization process occurs upon release and only inclusions with favorable orientations likely lead to the preservation of a fraction of this diamond phase. These results agree qualitatively well with the recent experimental observations of meteoritic impact samples.

  9. Dynamic modeling, simulation and control design of an advanced micro-hydro power plant for distributed generation applications

    Energy Technology Data Exchange (ETDEWEB)

    Marquez, J.L. [Instituto de Energia Electrica, Universidad Nacional de San Juan, Av. Libertador San Martin Oeste 1109, J5400ARL San Juan (Argentina); Molina, M.G. [CONICET, Instituto de Energia Electrica, Universidad Nacional de San Juan, Av. Libertador San Martin Oeste 1109, J5400ARL San Juan (Argentina); Pacas, J.M. [Institut fuer Leistungselektronik und Elektrische Antriebe, Universitaet Siegen, Fachbereich 12 Hoelderlinstr 3, D 57068 Siegen (Germany)

    2010-06-15

    A small-scale hydropower station is usually a run-of-river plant that uses a fixed speed drive with mechanical regulation of the turbine water flow rate for controlling the active power generation. This design enables to reach high efficiency over a wide range of water flows but using a complex operating mechanism, which is in consequence expensive and tend to be more affordable for large systems. This paper proposes an advanced structure of a micro-hydro power plant (MHPP) based on a smaller, lighter, more robust and more efficient higher-speed turbine. The suggested design is much simpler and eliminates all mechanical adjustments through a novel electronic power conditioning system for connection to the electric grid. In this way, it allows obtaining higher reliability and lower cost of the power plant. A full detailed model of the MHPP is derived and a new three-level control scheme is designed. The dynamic performance of the proposed MHPP is validated through digital simulations and employing a small-scale experimental set-up. (author)

  10. Numerical simulation of dynamics of brushless dc motors for aerospace and other applications. Volume 1: Model development and applications, part A

    Science.gov (United States)

    Demerdash, N. A. O.; Nehl, T. W.

    1979-01-01

    The development, fabrication and evaluation of a prototype electromechanical actuator (EMA) is discussed. Application of the EMA as a motor for control surfaces in aerospace flight is examined. A mathematical model of the EMA is developed for design optimization. Nonlinearities which complicate the mathematical model are discussed. The dynamics of the EMA from the underlying physical principles are determined and a discussion of similating the control logic by means of equivalent boolean expressions is presented.

  11. Dynamic simulation of LMFBR systems

    International Nuclear Information System (INIS)

    Agrawal, A.K.; Khatib-Rahbar, M.

    1980-01-01

    This review article focuses on the dynamic analysis of liquid-metal-cooled fast breeder reactor systems in the context of protected transients. Following a brief discussion on various design and simulation approaches, a critical review of various models for in-reactor components, intermediate heat exchangers, heat transport systems and the steam generating system is presented. A brief discussion on choice of fuels as well as core and blanket system designs is also included. Numerical considerations for obtaining system-wide steady-state and transient solutions are discussed, and examples of various system transients are presented. Another area of major interest is verification of phenomenological models. Various steps involved in the code and model verification are briefly outlined. The review concludes by posing some further areas of interest in fast reactor dynamics and safety. (author)

  12. 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...

  13. Surface Dynamic Process Simulation with the Use of Cellular Automata

    International Nuclear Information System (INIS)

    Adamska-Szatko, M.; Bala, J.

    2010-01-01

    Cellular automata are known for many applications, especially for physical and biological simulations. Universal cellular automata can be used for modelling complex natural phenomena. The paper presents simulation of surface dynamic process. Simulation uses 2-dimensional cellular automata algorithm. Modelling and visualisation were created by in-house developed software with standard OpenGL graphic library. (authors)

  14. Dynamic benchmarking of simulation codes

    International Nuclear Information System (INIS)

    Henry, R.E.; Paik, C.Y.; Hauser, G.M.

    1996-01-01

    Computer simulation of nuclear power plant response can be a full-scope control room simulator, an engineering simulator to represent the general behavior of the plant under normal and abnormal conditions, or the modeling of the plant response to conditions that would eventually lead to core damage. In any of these, the underlying foundation for their use in analysing situations, training of vendor/utility personnel, etc. is how well they represent what has been known from industrial experience, large integral experiments and separate effects tests. Typically, simulation codes are benchmarked with some of these; the level of agreement necessary being dependent upon the ultimate use of the simulation tool. However, these analytical models are computer codes, and as a result, the capabilities are continually enhanced, errors are corrected, new situations are imposed on the code that are outside of the original design basis, etc. Consequently, there is a continual need to assure that the benchmarks with important transients are preserved as the computer code evolves. Retention of this benchmarking capability is essential to develop trust in the computer code. Given the evolving world of computer codes, how is this retention of benchmarking capabilities accomplished? For the MAAP4 codes this capability is accomplished through a 'dynamic benchmarking' feature embedded in the source code. In particular, a set of dynamic benchmarks are included in the source code and these are exercised every time the archive codes are upgraded and distributed to the MAAP users. Three different types of dynamic benchmarks are used: plant transients; large integral experiments; and separate effects tests. Each of these is performed in a different manner. The first is accomplished by developing a parameter file for the plant modeled and an input deck to describe the sequence; i.e. the entire MAAP4 code is exercised. The pertinent plant data is included in the source code and the computer

  15. Computational fluid dynamic applications

    Energy Technology Data Exchange (ETDEWEB)

    Chang, S.-L.; Lottes, S. A.; Zhou, C. Q.

    2000-04-03

    The rapid advancement of computational capability including speed and memory size has prompted the wide use of computational fluid dynamics (CFD) codes to simulate complex flow systems. CFD simulations are used to study the operating problems encountered in system, to evaluate the impacts of operation/design parameters on the performance of a system, and to investigate novel design concepts. CFD codes are generally developed based on the conservation laws of mass, momentum, and energy that govern the characteristics of a flow. The governing equations are simplified and discretized for a selected computational grid system. Numerical methods are selected to simplify and calculate approximate flow properties. For turbulent, reacting, and multiphase flow systems the complex processes relating to these aspects of the flow, i.e., turbulent diffusion, combustion kinetics, interfacial drag and heat and mass transfer, etc., are described in mathematical models, based on a combination of fundamental physics and empirical data, that are incorporated into the code. CFD simulation has been applied to a large variety of practical and industrial scale flow systems.

  16. 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.

  17. Parallel beam dynamics simulation of linear accelerators

    International Nuclear Information System (INIS)

    Qiang, Ji; Ryne, Robert D.

    2002-01-01

    In this paper we describe parallel particle-in-cell methods for the large scale simulation of beam dynamics in linear accelerators. These techniques have been implemented in the IMPACT (Integrated Map and Particle Accelerator Tracking) code. IMPACT is being used to study the behavior of intense charged particle beams and as a tool for the design of next-generation linear accelerators. As examples, we present applications of the code to the study of emittance exchange in high intensity beams and to the study of beam transport in a proposed accelerator for the development of accelerator-driven waste transmutation technologies

  18. 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

  19. On the application of models for simulating soil water dynamics and plant growth. Einsatz von Wasserhaushalts- und Photosynthesemodellen in der Oekosystemanalyse

    Energy Technology Data Exchange (ETDEWEB)

    Wessolek, G.

    1989-01-01

    Firstly, theoretical considerations of two simplified water models and two crop yield models are presented. The respecting models are used to calculate the actual evapotranspiration, groundwater recharge, capillary rise and plant growth (gross, potential and actual biomass - production). By comparing calculated model results with field data, it is shown that for a satisfying simulation the models have to be calibrated carefully. A sensitivity analysis of the model input parameters shows the accuracy with which field measurements have to be carried out. Secondly, the application of the models for a number of ecological case studies has been demonstrated. Questions concerning the dependence of soil physical properties, climatical conditions, vegetation and groundwater depth on soil water dynamics and plant growth have been discussed. Furthermore, attention has been given to the consequences of human activity (irrigation, fertilisation, groundwater lowering and sealing up) on the atmosphere - soil - plant - system. (orig./RB).

  20. A eural etwork Model for Dynamics Simulation

    African Journals Online (AJOL)

    Nafiisah

    Results 5 - 18 ... situations, such as a dynamic environment (e.g., a molecular dynamics (MD) simulation whereby an atom constantly changes its local environment and number ..... of systems including both small clusters and bulk structures. 7.

  1. Simulation Applications in Educational Leadership.

    Science.gov (United States)

    Bozeman, William; Wright, Robert H.

    1995-01-01

    Explores the use of computer-based simulations using multimedia materials for a graduate course in school administration. Highlights include simulation applications in military and in business; educational simulations; the use of computers and other technology; production requirements and costs; and time required. (LRW)

  2. Simulation - Concepts and Applications

    Science.gov (United States)

    Silva, Pedro Sá; Trigo, António; Varajão, João; Pinto, Tiago

    Simulation in last decades has been widely used to analyze the impact of different scenarios in several areas like, for instance, health, military, business, and many others. When well used, it is an excellent tool to analyze alternative actions and to anticipate their impact, in order to rationalize the spending of resources. This paper introduces and resumes some of the main concepts of simulation, identifying and describing: systems; models; entities and attributes; resources; contexts of use; and, in particularly, the discrete-event simulation.

  3. Molecular dynamics simulation study of PTP1B with allosteric inhibitor and its application in receptor based pharmacophore modeling

    Science.gov (United States)

    Bharatham, Kavitha; Bharatham, Nagakumar; Kwon, Yong Jung; Lee, Keun Woo

    2008-12-01

    Allosteric inhibition of protein tyrosine phosphatase 1B (PTP1B), has paved a new path to design specific inhibitors for PTP1B, which is an important drug target for the treatment of type II diabetes and obesity. The PTP1B1-282-allosteric inhibitor complex crystal structure lacks α7 (287-298) and moreover there is no available 3D structure of PTP1B1-298 in open form. As the interaction between α7 and α6-α3 helices plays a crucial role in allosteric inhibition, α7 was modeled to the PTP1B1-282 in open form complexed with an allosteric inhibitor (compound-2) and a 5 ns MD simulation was performed to investigate the relative orientation of the α7-α6-α3 helices. The simulation conformational space was statistically sampled by clustering analyses. This approach was helpful to reveal certain clues on PTP1B allosteric inhibition. The simulation was also utilized in the generation of receptor based pharmacophore models to include the conformational flexibility of the protein-inhibitor complex. Three cluster representative structures of the highly populated clusters were selected for pharmacophore model generation. The three pharmacophore models were subsequently utilized for screening databases to retrieve molecules containing the features that complement the allosteric site. The retrieved hits were filtered based on certain drug-like properties and molecular docking simulations were performed in two different conformations of protein. Thus, performing MD simulation with α7 to investigate the changes at the allosteric site, then developing receptor based pharmacophore models and finally docking the retrieved hits into two distinct conformations will be a reliable methodology in identifying PTP1B allosteric inhibitors.

  4. Vehicle dynamics theory and application

    CERN Document Server

    Jazar, Reza N

    2017-01-01

    This intermediate textbook is appropriate for students in vehicle dynamics courses, in their last year of undergraduate study or their first year of graduate study. It is also appropriate for mechanical engineers, automotive engineers, and researchers in the area of vehicle dynamics for continuing education or as a reference. It addresses fundamental and advanced topics, and a basic knowledge of kinematics and dynamics, as well as numerical methods, is expected. The contents are kept at a theoretical-practical level, with a strong emphasis on application. This third edition has been reduced by 25%, to allow for coverage over one semester, as opposed to the previous edition that needed two semesters for coverage. The textbook is composed of four parts: Vehicle Motion: covers tire dynamics, forward vehicle dynamics, and driveline dynamics Vehicle Kinematics: covers applied kinematics, applied mechanisms, steering dynamics, and suspension mechanisms Vehicle Dynamics: covers applied dynamics, vehicle planar dynam...

  5. Microstructure and corrosion properties of as sub-rapid solidification Mg-Zn-Y-Nd alloy in dynamic simulated body fluid for vascular stent application.

    Science.gov (United States)

    Wang, Jun; Wang, Liguo; Guan, Shaokang; Zhu, Shijie; Ren, Chenxing; Hou, Shusen

    2010-07-01

    Magnesium alloy stent has been employed in animal and clinical experiment in recent years. It has been verified to be biocompatible and degradable due to corrosion after being implanted into blood vessel. Mg-Y-Gd-Nd alloy is usually used to construct an absorbable magnesium alloy stent. However, the corrosion resistant of as cast Mg-Y-Gd-Nd alloy is poor relatively and the control of corrosion rate is difficult. Aiming at the requirement of endovascular stent in clinic, a new biomedical Mg-Zn-Y-Nd alloy with low Zn and Y content (Zn/Y atom ratio 6) was designed, which exists quasicrystals to improve its corrosion resistance. Additionally, sub-rapid solidification processing was applied for preparation of corrosion-resisting Mg-Zn-Y-Nd and Mg-Y-Gd-Nd alloys. Compared with the as cast sample, the corrosion behavior of alloys in dynamic simulated body fluid (SBF) (the speed of body fluid: 16 ml/800 ml min(-1)) was investigated. The results show that as sub-rapid solidification Mg-Zn-Y-Nd alloy has the better corrosion resistance in dynamic SBF due to grain refinement and fine dispersion distribution of the quasicrystals and intermetallic compounds in alpha-Mg matrix. In the as cast sample, both Mg-Zn-Y-Nd and Mg-Y-Gd-Nd alloys exhibit poor corrosion resistance. Mg-Zn-Y-Nd alloy by sub-rapid solidification processing provides excellent corrosion resistance in dynamic SBF, which open a new window for biomedical materials design, especially for vascular stent application.

  6. Effects of dynamical quarks in UKQCD simulations

    International Nuclear Information System (INIS)

    Allton, Chris

    2002-01-01

    Recent results from the UKQCD Collaboration's dynamical simulations are presented. The main feature of these ensembles is that they have a fixed lattice spacing and volume, but varying sea quark mass from infinite (corresponding to the quenched simulation) down to roughly that of the strange quark mass. The main aim of this work is to uncover dynamical quark effects from these 'matched' ensembles. We obtain some evidence of dynamical quark effects in the static quark potential with less effects in the hadronic spectrum

  7. Metrics for comparing dynamic earthquake rupture simulations

    Science.gov (United States)

    Barall, Michael; Harris, Ruth A.

    2014-01-01

    Earthquakes are complex events that involve a myriad of interactions among multiple geologic features and processes. One of the tools that is available to assist with their study is computer simulation, particularly dynamic rupture simulation. A dynamic rupture simulation is a numerical model of the physical processes that occur during an earthquake. Starting with the fault geometry, friction constitutive law, initial stress conditions, and assumptions about the condition and response of the near‐fault rocks, a dynamic earthquake rupture simulation calculates the evolution of fault slip and stress over time as part of the elastodynamic numerical solution (Ⓔ see the simulation description in the electronic supplement to this article). The complexity of the computations in a dynamic rupture simulation make it challenging to verify that the computer code is operating as intended, because there are no exact analytic solutions against which these codes’ results can be directly compared. One approach for checking if dynamic rupture computer codes are working satisfactorily is to compare each code’s results with the results of other dynamic rupture codes running the same earthquake simulation benchmark. To perform such a comparison consistently, it is necessary to have quantitative metrics. In this paper, we present a new method for quantitatively comparing the results of dynamic earthquake rupture computer simulation codes.

  8. Molecular dynamics simulation of a phospholipid membrane

    NARCIS (Netherlands)

    Egberts, Egbert; Marrink, Siewert-Jan; Berendsen, Herman J.C.

    We present the results of molecular dynamics (MD) simulations of a phospholipid membrane in water, including full atomic detail. The goal of the simulations was twofold: first we wanted to set up a simulation system which is able to reproduce experimental results and can serve as a model membrane in

  9. Dynamic simulation of natural convection bypass two-circuit cycle refrigerator-freezer and its application Part I: Component models

    International Nuclear Information System (INIS)

    Ding Guoliang; Zhang Chunlu; Lu Zhili

    2004-01-01

    In order to reduce the greenhouse gas emissions, efficient household refrigerator/freezers (RFs) are required. Bypass two-circuit cycle RFs with one compressor are proved to be more efficient than two-evaporator in series cycle RFs. In order to study the characteristics and improve the design of bypass two-circuit cycle RFs, a dynamic model is developed in this paper. In part I, the mathematic models of all components are presented, considering not only the accuracy of the models but also the computation stability and speed to solve the models. An efficiency model that requires a single calorimeter data point at the standard test condition is employed for compressor. A multi-zone model is employed for condenser and for evaporator, with its wall thermal capacity considered by effective metal method. The approximate integral analytic model is employed for adiabatic capillary tube, and the effective inlet enthalpy method is used to transfer the non-adiabatic capillary tube to adiabatic capillary tube. The z-transfer function model is employed for cabinet load calculation

  10. 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

    2015-04-10

    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.

  11. Modeling initial contact dynamics during ambulation with dynamic simulation.

    Science.gov (United States)

    Meyer, Andrew R; Wang, Mei; Smith, Peter A; Harris, Gerald F

    2007-04-01

    dynamic simulations, given kinetic inputs. Future applications include predicting muscle forces and decomposing external kinetics.

  12. Dynamic simulation of hydrogen isotope distillation unit

    International Nuclear Information System (INIS)

    Le Lann, J.M.; Latge, C.; Joulia, X.; Sere-Peyrigain, P.

    1995-01-01

    Dynamic simulation of hydrogen isotope distillation unit involved in the complex environment of a fusion power plant can be a powerful technique in view to analyze the tritium hazard potential. In this paper, issues related to the development of such a dynamic simulator with model formulation and the numerical treatment of the resulting Differential-Algebraic equation (DAE) system are properly adressed. The typical dynamic characteristics of such columns are quantitatively and qualitatively enlighted on case study with very large disturbances. The developed system has proven to be beneficial for understanding the dynamic behaviour and further for developing control schemes. (orig.)

  13. Dynamic simulation of hydrogen isotope distillation unit

    International Nuclear Information System (INIS)

    Le Lann, J.M.; Joulia, X.; Sere-Peyrigain, P.

    1994-01-01

    Dynamic simulation of hydrogen isotope distillation unit involved in the complex environment of a fusion power plant can be a powerful technique in view to analyze the tritium hazard potential. Issues related to the development of such a dynamic simulator with model formulation and the numerical treatment of the resulting Differential-Algebraic equation (DAE) system are properly addressed. The typical dynamic characteristics of such columns are quantitatively and qualitatively enlightened on case study with very large disturbances. The developed system has proven to be beneficial for understanding the dynamic behaviour and further for developing control schemes. (author) 12 refs.; 4 figs

  14. Traffic flow dynamics. Data, models and simulation

    Energy Technology Data Exchange (ETDEWEB)

    Treiber, Martin [Technische Univ. Dresden (Germany). Inst. fuer Wirtschaft und Verkehr; Kesting, Arne [TomTom Development Germany GmbH, Berlin (Germany)

    2013-07-01

    First comprehensive textbook of this fascinating interdisciplinary topic which explains advances in a way that it is easily accessible to engineering, physics and math students. Presents practical applications of traffic theory such as driving behavior, stability analysis, stop-and-go waves, and travel time estimation. Presents the topic in a novel and systematic way by addressing both microscopic and macroscopic models with a focus on traffic instabilities. Revised and extended edition of the German textbook ''Verkehrsdynamik und -simulation''. 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 traffic instabilities and model calibration/validation present these topics in a novel and systematic way. Finally, the theoretical framework is shown at work in selected applications such as traffic-state and travel-time estimation, intelligent transportation systems, traffic operations management, and a detailed physics-based model for fuel consumption and emissions.

  15. Molecular Dynamics Simulation for Surface and Transport Properties of Fluorinated Silica Nanoparticles in Water or Decane: Application to Gas Recovery Enhancement

    Directory of Open Access Journals (Sweden)

    Sepehrinia Kazem

    2017-05-01

    Full Text Available Determination of surface and transport properties of nanoparticles (NPs is essential for a variety of applications in enhanced oil and gas recoveries. In this paper, the impact of the surface chemistry of silica NPs on their hydro- and oleo-phobic properties as well as their transport properties are investigated in water or decane using molecular dynamics simulation. Trifluoromethyl or pentafluoroethyl groups as water and oil repellents are placed on the NPs. It is found that the density and residence time of liquid molecules around the NPs are modulated considerably with the existence of the functional groups on the NPs’ surfaces. Also, much larger density fluctuations for liquids close to the surface of the NPs are observed when the number of the groups on the NPs increases, indicating increased hydrophobicity. In addition, the diffusion coefficient of the NPs in either water or decane increases with increasing the number or length of the fluorocarbon chains, demonstrating non-Brownian behavior for the NPs. The surface chemistry imparts a considerable contribution on the diffusion coefficient of the NPs. Finally, potential of mean force calculations are undertaken. It is observed that the free energy of adsorption of the NPs on a mineral surface is more favorable than that of the aggregation of the NPs, which suggests the NPs adsorb preferably on the mineral surface.

  16. Gamma ray observatory dynamics simulator in Ada (GRODY)

    International Nuclear Information System (INIS)

    1990-09-01

    This experiment involved the parallel development of dynamics simulators for the Gamma Ray Observatory in both FORTRAN and Ada for the purpose of evaluating the applicability of Ada to the NASA/Goddard Space Flight Center's flight dynamics environment. The experiment successfully demonstrated that Ada is a viable, valuable technology for use in this environment. In addition to building a simulator, the Ada team evaluated training approaches, developed an Ada methodology appropriate to the flight dynamics environment, and established a baseline for evaluating future Ada projects

  17. Dynamic modelling and simulation for control of a cylindrical robotic manipulator

    International Nuclear Information System (INIS)

    Iqbal, A.; Athar, S.M.

    1995-03-01

    In this report a dynamic model for the three degrees-of-freedom cylindrical manipulator, INFOMATE has been developed. Although the robot dynamics are highly coupled and non-linear, the developed model is relatively straight forward and compact for control engineering and simulation applications. The model has been simulated using the graphical simulation package SIMULINK. Different aspects of INFOMATE associated with forward dynamics, inverse dynamics and control have been investigated by performing various simulation experiments. These simulation experiments confirm the accuracy and applicability of the dynamic robot model. (author) 18 figs

  18. Application of linear logic to simulation

    Science.gov (United States)

    Clarke, Thomas L.

    1998-08-01

    Linear logic, since its introduction by Girard in 1987 has proven expressive and powerful. Linear logic has provided natural encodings of Turing machines, Petri nets and other computational models. Linear logic is also capable of naturally modeling resource dependent aspects of reasoning. The distinguishing characteristic of linear logic is that it accounts for resources; two instances of the same variable are considered differently from a single instance. Linear logic thus must obey a form of the linear superposition principle. A proportion can be reasoned with only once, unless a special operator is applied. Informally, linear logic distinguishes two kinds of conjunction, two kinds of disjunction, and also introduces a modal storage operator that explicitly indicates propositions that can be reused. This paper discuses the application of linear logic to simulation. A wide variety of logics have been developed; in addition to classical logic, there are fuzzy logics, affine logics, quantum logics, etc. All of these have found application in simulations of one sort or another. The special characteristics of linear logic and its benefits for simulation will be discussed. Of particular interest is a connection that can be made between linear logic and simulated dynamics by using the concept of Lie algebras and Lie groups. Lie groups provide the connection between the exponential modal storage operators of linear logic and the eigen functions of dynamic differential operators. Particularly suggestive are possible relations between complexity result for linear logic and non-computability results for dynamical systems.

  19. molecular dynamics simulations and quantum chemical calculations

    African Journals Online (AJOL)

    ABSTRACT. The molecular dynamic (MD) simulation and quantum chemical calculations for the adsorption of [2-(2-Henicos-10- .... electronic properties of molecule clusters, surfaces and ... The local reactivity was analyzed by determining the.

  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...

  1. The ATLAS detector simulation application

    International Nuclear Information System (INIS)

    Rimoldi, A.

    2007-01-01

    The simulation program for the ATLAS experiment at CERN is currently in a full operational mode and integrated into the ATLAS common analysis framework, Athena. The OO approach, based on GEANT4, has been interfaced within Athena and to GEANT4 using the LCG dictionaries and Python scripting. The robustness of the application was proved during the test productions since 2004. The Python interface has added the flexibility, modularity and interactivity that the simulation tool requires in order to be able to provide a common implementation of different full ATLAS simulation setups, test beams and cosmic ray applications. Generation, simulation and digitization steps were exercised for performance and robustness tests. The comparison with real data has been possible in the context of the ATLAS Combined Test Beam (2004-2005) and cosmic ray studies (2006)

  2. A massively parallel algorithm for the solution of constrained equations of motion with applications to large-scale, long-time molecular dynamics simulations

    Energy Technology Data Exchange (ETDEWEB)

    Fijany, A. [Jet Propulsion Lab., Pasadena, CA (United States); Coley, T.R. [Virtual Chemistry, Inc., San Diego, CA (United States); Cagin, T.; Goddard, W.A. III [California Institute of Technology, Pasadena, CA (United States)

    1997-12-31

    Successful molecular dynamics (MD) simulation of large systems (> million atoms) for long times (> nanoseconds) requires the integration of constrained equations of motion (CEOM). Constraints are used to eliminate high frequency degrees of freedom (DOF) and to allow the use of rigid bodies. Solving the CEOM allows for larger integration time-steps and helps focus the simulation on the important collective dynamics of chemical, biological, and materials systems. We explore advances in multibody dynamics which have resulted in O(N) algorithms for propagating the CEOM. However, because of their strictly sequential nature, the computational time required by these algorithms does not scale down with increased numbers of processors. We then present the new constraint force algorithm for solving the CEOM and show that this algorithm is fully parallelizable, leading to a computational cost of O(N/P+IogP) for N DOF on P processors.

  3. Applications of Molecular Dynamics, Monte Carlo and Metadynamics Simulations Using ReaxFF Reactive Force Fields to Fluid/Solid Interfaces

    Science.gov (United States)

    Raju, Muralikrishna

    The interaction of dense fluids (water, polar organic solvents, room temperature ionic liquids, etc.) with solid substrates controls many chemical processes encountered in nature and industry. The key features of fluid-solid interfaces (FSIs) are the high mobility and often reactivity of the fluid phase, and the structural control provided by the solid phase. In this dissertation we apply molecular modeling methods to study FSIs in the following systems: 1. Dissociation of water on titania surfaces. We studied the adsorption and dissociation of water at 300 K on the following TiO2 surfaces: anatase (101), (100), (112), (001) and rutile (110) at various water coverages, using a recently developed ReaxFF reactive force field. The molecular and dissociative adsorption configurations predicted by ReaxFF for various water coverages agree with previous theoretical studies and experiment. 2. Mechanisms of Oriented Attachment in TiO2 nanocrystals. Oriented attachment (OA) of nanocrystals is now widely recognized as a key process in the solution-phase growth of hierarchical nanostructures. However, the microscopic origins of OA remain unclear. Using the same ReaxFF Ti/O/H reactive force field employed in the previous study, we perform molecular dynamics simulations to study the aggregation of various titanium dioxide (anatase) nanocrystals in vacuum and humid environments. 3. Li interactions in carbon based materials. Graphitic carbon is still the most ubiquitously used anode material in Li-ion batteries. In spite of its ubiquity, there are few theoretical studies that fully capture the energetics and kinetics of Li in graphite and related nanostructures at experimentally relevant length/time-scales and Li-ion concentrations. In this study we describe development and application of a ReaxFF reactive force field to describe Li interactions in perfect and defective carbon based materials using atomistic simulations. We develop force-field parameters for Li-C systems using van

  4. Dynamics simulations for engineering macromolecular interactions

    Science.gov (United States)

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

    2013-01-01

    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

  5. 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.

  6. Molecular dynamics simulation of impact test

    International Nuclear Information System (INIS)

    Akahoshi, Y.; Schmauder, S.; Ludwig, M.

    1998-01-01

    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.)

  7. Modular simulation of reefer container dynamics

    DEFF Research Database (Denmark)

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

    2014-01-01

    for faults enabling preventive maintenance. In this paper the feasibility of using different simulation methods is assessed with the goal of identifying a fast but accurate method that works well in a multi-rate environment. A modular multi-rate simulation environment for a dynamical system consisting...

  8. 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.)

  9. Three-dimensional computer simulation at vehicle collision using dynamic model. Application to various collision types; Rikigaku model ni yoru jidosha shototsuji no sanjigen kyodo simulation. Shushu no shototsu keitai eno tekiyo

    Energy Technology Data Exchange (ETDEWEB)

    Abe, M; Morisawa, M [Musashi Institute of Technology, Tokyo (Japan); Sato, T [Keio University, Tokyo (Japan); Kobayashi, K [Molex-Japan Co. Ltd., Tokyo (Japan)

    1997-10-01

    The past study of safety at vehicle collision pays attention to phenomena within the short time from starting collision, and the behavior of rollover is studied separating from that at collision. Most simulations of traffic accident are two-dimensional simulations. Therefore, it is indispensable for vehicle design to the analyze three-dimensional and continuous behavior from crash till stopping. Accordingly, in this study, the three-dimensional behavior of two vehicles at collision was simulated by computer using dynamic models. Then, by comparison of the calculated results with real vehicles` collision test data, it was confirmed that dynamic model of this study was reliable. 10 refs., 6 figs., 3 tabs.

  10. Classical molecular dynamics simulation of nuclear fuels

    International Nuclear Information System (INIS)

    Devanathan, R.; Krack, M.; Bertolus, M.

    2015-01-01

    Molecular dynamics simulation using forces calculated from empirical potentials, commonly called classical molecular dynamics, is well suited to study primary damage production by irradiation, defect interactions with fission gas atoms, gas bubble nucleation, grain boundary effects on defect and gas bubble evolution in nuclear fuel, and the resulting changes in thermomechanical properties. This enables one to obtain insights into fundamental mechanisms governing the behaviour of nuclear fuel, as well as parameters that can be used as inputs for mesoscale models. The interaction potentials used for the force calculations are generated by fitting properties of interest to experimental data and electronic structure calculations (see Chapter 12). We present here the different types of potentials currently available for UO 2 and illustrations of applications to the description of the behaviour of this material under irradiation. The results obtained from the present generation of potentials for UO 2 are qualitatively similar, but quantitatively different. There is a need to refine these existing potentials to provide a better representation of the performance of polycrystalline fuel under a variety of operating conditions, develop models that are equipped to handle deviations from stoichiometry, and validate the models and assumptions used. (authors)

  11. Dynamic Simulation of AN Helium Refrigerator

    Science.gov (United States)

    Deschildre, C.; Barraud, A.; Bonnay, P.; Briend, P.; Girard, A.; Poncet, J. M.; Roussel, P.; Sequeira, S. E.

    2008-03-01

    A dynamic simulation of a large scale existing refrigerator has been performed using the software Aspen Hysys®. The model comprises the typical equipments of a cryogenic system: heat exchangers, expanders, helium phase separators and cold compressors. It represents the 400 W @ 1.8 K Test Facility located at CEA—Grenoble. This paper describes the model development and shows the possibilities and limitations of the dynamic module of Aspen Hysys®. Then, comparison between simulation results and experimental data are presented; the simulation of cooldown process was also performed.

  12. Numerical simulation of dynamics of brushless dc motors for aerospace and other applications. Volume 1: Model development and applications, part B

    Science.gov (United States)

    Demerdash, N. A. O.; Nehl, T. W.

    1979-01-01

    A mathematical model was developed and computerized simulations were obtained for a brushless dc motor. Experimentally obtained oscillograms of the machine phase currents are presented and the corresponding current and voltage waveforms for various modes of operation of the motor are presented and discussed.

  13. A Solar Sailcraft Simulation Application

    Science.gov (United States)

    Celeda, Tomáš

    2013-01-01

    An application was created to encourage students' practical knowledge of gravitational fields, the law of conservation of energy and other phenomena, such as gravitational slingshots. The educational software simulates the flight of a solar sail spacecraft between two planets of the Solar System using the laws of gravity and radiation…

  14. Computational plasticity algorithm for particle dynamics simulations

    Science.gov (United States)

    Krabbenhoft, K.; Lyamin, A. V.; Vignes, C.

    2018-01-01

    The problem of particle dynamics simulation is interpreted in the framework of computational plasticity leading to an algorithm which is mathematically indistinguishable from the common implicit scheme widely used in the finite element analysis of elastoplastic boundary value problems. This algorithm provides somewhat of a unification of two particle methods, the discrete element method and the contact dynamics method, which usually are thought of as being quite disparate. In particular, it is shown that the former appears as the special case where the time stepping is explicit while the use of implicit time stepping leads to the kind of schemes usually labelled contact dynamics methods. The framing of particle dynamics simulation within computational plasticity paves the way for new approaches similar (or identical) to those frequently employed in nonlinear finite element analysis. These include mixed implicit-explicit time stepping, dynamic relaxation and domain decomposition schemes.

  15. Simulation of quantum dynamics with integrated photonics

    Science.gov (United States)

    Sansoni, Linda; Sciarrino, Fabio; Mataloni, Paolo; Crespi, Andrea; Ramponi, Roberta; Osellame, Roberto

    2012-12-01

    In recent years, quantum walks have been proposed as promising resources for the simulation of physical quantum systems. In fact it is widely adopted to simulate quantum dynamics. Up to now single particle quantum walks have been experimentally demonstrated by different approaches, while only few experiments involving many-particle quantum walks have been realized. Here we simulate the 2-particle dynamics on a discrete time quantum walk, built on an array of integrated waveguide beam splitters. The polarization independence of the quantum walk circuit allowed us to exploit the polarization entanglement to encode the symmetry of the two-photon wavefunction, thus the bunching-antibunching behavior of non interacting bosons and fermions has been simulated. We have also characterized the possible distinguishability and decoherence effects arising in such a structure. This study is necessary in view of the realization of a quantum simulator based on an integrated optical array built on a large number of beam splitters.

  16. 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.

  17. Monte Carlo simulated dynamical magnetization of single-chain magnets

    Energy Technology Data Exchange (ETDEWEB)

    Li, Jun; Liu, Bang-Gui, E-mail: bgliu@iphy.ac.cn

    2015-03-15

    Here, a dynamical Monte-Carlo (DMC) method is used to study temperature-dependent dynamical magnetization of famous Mn{sub 2}Ni system as typical example of single-chain magnets with strong magnetic anisotropy. Simulated magnetization curves are in good agreement with experimental results under typical temperatures and sweeping rates, and simulated coercive fields as functions of temperature are also consistent with experimental curves. Further analysis indicates that the magnetization reversal is determined by both thermal-activated effects and quantum spin tunnelings. These can help explore basic properties and applications of such important magnetic systems. - Highlights: • Monte Carlo simulated magnetization curves are in good agreement with experimental results. • Simulated coercive fields as functions of temperature are consistent with experimental results. • The magnetization reversal is understood in terms of the Monte Carlo simulations.

  18. An efficient non hydrostatic dynamical care far high-resolution simulations down to the urban scale

    International Nuclear Information System (INIS)

    Bonaventura, L.; Cesari, D.

    2005-01-01

    Numerical simulations of idealized stratified flows aver obstacles at different spatial scales demonstrate the very general applicability and the parallel efficiency of a new non hydrostatic dynamical care far simulation of mesoscale flows aver complex terrain

  19. Developments of multibody system dynamics: computer simulations and experiments

    International Nuclear Information System (INIS)

    Yoo, Wan-Suk; Kim, Kee-Nam; Kim, Hyun-Woo; Sohn, Jeong-Hyun

    2007-01-01

    It is an exceptional success when multibody dynamics researchers Multibody System Dynamics journal one of the most highly ranked journals in the last 10 years. In the inaugural issue, Professor Schiehlen wrote an interesting article explaining the roots and perspectives of multibody system dynamics. Professor Shabana also wrote an interesting article to review developments in flexible multibody dynamics. The application possibilities of multibody system dynamics have grown wider and deeper, with many application examples being introduced with multibody techniques in the past 10 years. In this paper, the development of multibody dynamics is briefly reviewed and several applications of multibody dynamics are described according to the author's research results. Simulation examples are compared to physical experiments, which show reasonableness and accuracy of the multibody formulation applied to real problems. Computer simulations using the absolute nodal coordinate formulation (ANCF) were also compared to physical experiments; therefore, the validity of ANCF for large-displacement and large-deformation problems was shown. Physical experiments for large deformation problems include beam, plate, chain, and strip. Other research topics currently being carried out in the author's laboratory are also briefly explained

  20. Dynamics of Laboratory Simulated Microbursts

    Science.gov (United States)

    Alahyari, Abbas Alexander

    1995-01-01

    A downburst (or microburst) is an intense, localized downdraft of cold air which reaches the Earth and spreads radially outward after it impinges on the ground. Downdrafts are typically induced by rapid evaporation of moisture or melting of hail. The divergent outflow created by a microburst produces strong winds in opposite directions. The sudden changes in the speed and direction of both horizontal and vertical winds within a microburst can create hazardous conditions for aircraft within 1000 ft of the ground, particularly during takeoff and landing. The objective of this investigation was to obtain detailed measurements within a laboratory -simulated version of this flow. The flow was modeled experimentally by releasing a small volume of heavier fluid into a less dense ambient surrounding. The heavier fluid impinged on a horizontal plate which represented the ground. Indices of refraction of the light and heavy fluid were matched to yield clear photographic images. Particle image velocimetry (PIV) was used to obtain detailed maps of the instantaneous velocity fields within horizontal and vertical cross sections through the flow. Laser-induced fluorescence (LIF) was used to determine the local concentration of heavy fluid within the downburst flow at different times. PIV measurements showed that the leading edge of the falling fluid rolled up into a vortex ring which then impacted on the ground and expanded radially outward. After touchdown, the largest horizontal velocities occurred beneath the vortex ring but also extended over some distance upstream of the vortex core. PIV results showed small vertical velocity gradients in the region below the core of the vortex ring. The effects of parameters such as initial release height and release volume shape were investigated. Using appropriate length and time scales, the measured velocities were scaled to and compared with previously studied atmospheric microbursts. The experimental data generally agree well with

  1. Visualizing Energy on Target: Molecular Dynamics Simulations

    Science.gov (United States)

    2017-12-01

    ARL-TR-8234 ● DEC 2017 US Army Research Laboratory Visualizing Energy on Target: Molecular Dynamics Simulations by DeCarlos E...return it to the originator. ARL-TR-8234● DEC 2017 US Army Research Laboratory Visualizing Energy on Target: Molecular Dynamics...REPORT TYPE Technical Report 3. DATES COVERED (From - To) 1 October 2015–30 September 2016 4. TITLE AND SUBTITLE Visualizing Energy on Target

  2. 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.

  3. Cyclotron beam dynamic simulations in MATLAB

    International Nuclear Information System (INIS)

    Karamysheva, G.A.; Karamyshev, O.V.; Lepkina, O.E.

    2008-01-01

    MATLAB is useful for beam dynamic simulations in cyclotrons. Programming in an easy-to-use environment permits creation of models in a short space of time. Advanced graphical tools of MATLAB give good visualization features to created models. The beam dynamic modeling results with an example of two different cyclotron designs are presented. Programming with MATLAB opens wide possibilities of the development of the complex program, able to perform complete block of calculations for the design of the accelerators

  4. Tensor network methods for the simulation of open quantum dynamics in multichromophore systems: Application to singlet fission in novel pentacene dimers

    Science.gov (United States)

    Chin, Alex

    Singlet fission (SF) is an ultrafast process in which a singlet exciton spontaneously converts into a pair of entangled triplet excitons on neighbouring organic molecules. As a mechanism of multiple exciton generation, it has been suggested as a way to increase the efficiency of organic photovoltaic devices, and its underlying photophysics across a wide range of molecules and materials has attracted significant theoretical attention. Recently, a number of studies using ultrafast nonlinear optics have underscored the importance of intramolecular vibrational dynamics in efficient SF systems, prompting a need for methods capable of simulating open quantum dynamics in the presence of highly structured and strongly coupled environments. Here, a combination of ab initio electronic structure techniques and a new tensor-network methodology for simulating open vibronic dynamics is presented and applied to a recently synthesised dimer of pentacene (DP-Mes). We show that ultrafast (300 fs) SF in this system is driven entirely by symmetry breaking vibrations, and our many-body approach enables the real-time identification and tracking of the ''functional' vibrational dynamics and the role of the ''bath''-like parts of the environment. Deeper analysis of the emerging wave functions points to interesting links between the time at which parts of the environment become relevant to the SF process and the optimal topology of the tensor networks, highlighting the additional insight provided by moving the problem into the natural language of correlated quantum states and how this could lead to simulations of much larger multichromophore systems Supported by The Winton Programme for the Physics of Sustainability.

  5. Dynamic Simulations of Advanced Fuel Cycles

    International Nuclear Information System (INIS)

    Piet, Steven J.; Dixon, Brent W.; Jacobson, Jacob J.; Matthern, Gretchen E.; Shropshire, David E.

    2011-01-01

    Years of performing dynamic simulations of advanced nuclear fuel cycle options provide insights into how they could work and how one might transition from the current once-through fuel cycle. This paper summarizes those insights from the context of the 2005 objectives and goals of the U.S. Advanced Fuel Cycle Initiative (AFCI). Our intent is not to compare options, assess options versus those objectives and goals, nor recommend changes to those objectives and goals. Rather, we organize what we have learned from dynamic simulations in the context of the AFCI objectives for waste management, proliferation resistance, uranium utilization, and economics. Thus, we do not merely describe 'lessons learned' from dynamic simulations but attempt to answer the 'so what' question by using this context. The analyses have been performed using the Verifiable Fuel Cycle Simulation of Nuclear Fuel Cycle Dynamics (VISION). We observe that the 2005 objectives and goals do not address many of the inherently dynamic discriminators among advanced fuel cycle options and transitions thereof.

  6. Dynamic bounds coupled with Monte Carlo simulations

    NARCIS (Netherlands)

    Rajabali Nejad, Mohammadreza; Meester, L.E.; van Gelder, P.H.A.J.M.; Vrijling, J.K.

    2011-01-01

    For the reliability analysis of engineering structures a variety of methods is known, of which Monte Carlo (MC) simulation is widely considered to be among the most robust and most generally applicable. To reduce simulation cost of the MC method, variance reduction methods are applied. This paper

  7. 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.)

  8. Dynamic Binary Modification Tools, Techniques and Applications

    CERN Document Server

    Hazelwood, Kim

    2011-01-01

    Dynamic binary modification tools form a software layer between a running application and the underlying operating system, providing the powerful opportunity to inspect and potentially modify every user-level guest application instruction that executes. Toolkits built upon this technology have enabled computer architects to build powerful simulators and emulators for design-space exploration, compiler writers to analyze and debug the code generated by their compilers, software developers to fully explore the features, bottlenecks, and performance of their software, and even end-users to extend

  9. An a(α)-stable variable order ODE-solver and its application as advancement procedure for simulations in thermo- and fluid-dynamics

    International Nuclear Information System (INIS)

    Hofer, E.

    1981-01-01

    Simulations in thermo- and fluiddynamics often require the numerical solution of large initial value problems with stiffness caused by eigenvalues close to the imaginary axis. The regions of absolute stability of the most widely used ordinary differential equation (ODE) solvers, for stiff problems, do not properly account for this. The paper introduces a general purpose ODE-solver with considerably larger stability regions. Its reliability is illustrated by test problems, with complex eigenvalues, from a well known test package. Applications in large codes, for simulations in thermo- and fluiddynamics, demonstrate its practical usability. (orig.) [de

  10. 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...

  11. 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 ...

  12. 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.

  13. Dynamic simulation of solution hardening

    International Nuclear Information System (INIS)

    Schwarz, R.B.; Labusch, R.

    1978-01-01

    The flow stress for the motion of a dislocation through a random array of weak obstacles of finite interaction range, and in the presence of viscous forces, has been calculated by integrating numerically the equation of motion in a digital computer. Through a normalization of the coordinates and time it is shown that the normalized critical stress S is a function of only two parameters: a normalized obstacle depth eta 0 and a normalized viscous damping γ. Numerical values of S were obtained for stepwise changes in eta 0 and γ and for a set of boundary conditions compatible with real experiments. For γ> or approx. =3, S becomes independent of γ and of the initial conditions for the dislocation motion. The results reproduce the analytical dependences of the theories that have been developed for extreme values of eta 0 , providing furthermore the proportionality constants and the extent of eta 0 for which these theories are applicable. For γ 0 and γ and of the initial conditions for the dislocation motion: For a dislocation starting from rest there is an upper critical stress to initiate the motion, lower in value than S (γ>3), while for a dislocation already in motion there is an even lower critical stress at which the dislocation stops moving. The latter corresponds to that calculated by the previous inertial theories, while the former had not been accounted for previously

  14. Device Applications of Nonlinear Dynamics

    CERN Document Server

    Baglio, Salvatore

    2006-01-01

    This edited book is devoted specifically to the applications of complex nonlinear dynamic phenomena to real systems and device applications. While in the past decades there has been significant progress in the theory of nonlinear phenomena under an assortment of system boundary conditions and preparations, there exist comparatively few devices that actually take this rich behavior into account. "Device Applications of Nonlinear Dynamics" applies and exploits this knowledge to make devices which operate more efficiently and cheaply, while affording the promise of much better performance. Given the current explosion of ideas in areas as diverse as molecular motors, nonlinear filtering theory, noise-enhanced propagation, stochastic resonance and networked systems, the time is right to integrate the progress of complex systems research into real devices.

  15. Dynamic modeling and simulation of wind turbines

    International Nuclear Information System (INIS)

    Ghafari Seadat, M.H.; Kheradmand Keysami, M.; Lari, H.R.

    2002-01-01

    Using wind energy for generating electricity in wind turbines is a good way for using renewable energies. It can also help to protect the environment. The main objective of this paper is dynamic modeling by energy method and simulation of a wind turbine aided by computer. In this paper, the equations of motion are extracted for simulating the system of wind turbine and then the behavior of the system become obvious by solving the equations. The turbine is considered with three blade rotor in wind direction, induced generator that is connected to the network and constant revolution for simulation of wind turbine. Every part of the wind turbine should be simulated for simulation of wind turbine. The main parts are blades, gearbox, shafts and generator

  16. 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...

  17. Molecular dynamics simulations and quantum chemical calculations ...

    African Journals Online (AJOL)

    Molecular dynamic simulation results indicate that the imidazoline derivative molecules uses the imidazoline ring to effectively adsorb on the surface of iron, with the alkyl hydrophobic tail forming an n shape (canopy like covering) at geometry optimization and at 353 K. The n shape canopy like covering to a large extent may ...

  18. Modelling and dynamic simulation of processes with 'MATLAB'. An application of a natural gas installation in a power plant

    Energy Technology Data Exchange (ETDEWEB)

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

    2007-07-15

    In this paper, it is proposed to incorporate the analysis of the dynamic performance of the process into the design and engineering stage of projects as a means of analysing and resolving this type of problem. The following contributions are made with this objective in mind:(a)The barriers in the way of dynamic analysis are identified. (b)Software tools which make dynamic analysis accessible during the design and engineering phase of the project are proposed. To achieve this goal, modelling and mathematical simulation are used, with the following features: circle strict modelling of mass, momentum and energy conservation equations as well as state equations, and circle utilisation of the 'Matlab-Simulink' package as the base-software tool. (c)The procedure and tool proposed for dynamic analysis during the design phase should enable these studies to be carried out at a reasonable cost and time for regular industrial projects, and not just for large research projects or nuclear power plants. To complete this paper, we apply our method to a natural gas installation in a power plant. The model is applied to study the transients of a natural gas supply line to a steam-electric power plant. The results of the model have been validated with the actual data on the boiler trip obtained from the distributed control system of a steam-electric power plant. (author)

  19. Generator dynamics in aeroelastic analysis and simulations

    Energy Technology Data Exchange (ETDEWEB)

    Larsen, T.J.; Hansen, M.H.; Iov, F.

    2003-05-01

    This report contains a description of a dynamic model for a doubly-fed induction generator implemented in the aeroelastic code HAWC. The model has physical input parameters (resistance, reactance etc.) and input variables (stator and rotor voltage and rotor speed). The model can be used to simulate the generator torque as well as the rotor and stator currents, active and reactive power. 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 model from the slow variations and deduce a reduced order expression for the slow part. Dynamic effects of the first order terms in the model as well as the influence on drive train eigenfrequencies and damping has been investigated. Load response during time simulation of wind turbine response have been compared to simulations with a linear static generator model originally implemented i HAWC. A 2 MW turbine has been modelled in the aeroelastic code HAWC. When using the new dynamic generator model there is an interesting coupling between the generator dynamics and a global turbine vibration mode at 4.5 Hz, which only occurs when a dynamic formulation of the generator equations is applied. This frequency can especially be seen in the electrical power of the generator and the rotational speed of the generator, but also as torque variations in the drive train. (au)

  20. Application of computational fluid dynamics and pedestrian-behavior simulations to the design of task-ambient air-conditioning systems of a subway station

    Energy Technology Data Exchange (ETDEWEB)

    Fukuyo, Kazuhiro [Graduate School of Innovation and Technology Management, Faculty of Engineering, Yamaguchi University, Tokiwadai 2-16-1, Ube, Yamaguchi 755-8611 (Japan)

    2006-04-15

    The effects of task-ambient (TA) air-conditioning systems on the air-conditioning loads in a subway station and the thermal comfort of passengers were studied using computational fluid dynamics (CFD) and pedestrian-behavior simulations. The pedestrian-behavior model was applied to a standard subway station. Task areas were set up to match with crowdedness as predicted by the pedestrian-behavior simulations. Subsequently, a variety of TA air-conditioning systems were designed to selectively control the microclimate of the task areas. Their effects on the thermal environment in the station in winter were predicted by CFD. The results were compared with those of a conventional air-conditioning system and evaluated in relation to the thermal comfort of subway users and the air-conditioning loads. The comparison showed that TA air-conditioning systems improved thermal comfort and decreased air-conditioning loads. (author)

  1. Dynamic aspects of dislocation motion: atomistic simulations

    International Nuclear Information System (INIS)

    Bitzek, Erik; Gumbsch, Peter

    2005-01-01

    Atomistic simulations of accelerating edge and screw dislocations were carried out to study the dynamics of dislocations in a face centered cubic metal. Using two different embedded atom potentials for nickel and a simple slab geometry, the Peierls stress, the effective mass, the line tension and the drag coefficient were determined. A dislocation intersecting an array of voids is used to study dynamic effects in dislocation-obstacle interactions. A pronounced effect caused by inertial overshooting is found. A dynamic line tension model is developed which reproduces the simulation results. The model can be used to easily estimate the magnitude of inertial effects in the interaction of dislocations with localized obstacles for different obstacle strengths, -spacings and temperatures

  2. Application of computational fluid dynamics for the simulation of cryogenic molecular sieve bed absorber of hydrogen isotopes recovery system for Indian LLCB-TBM

    Energy Technology Data Exchange (ETDEWEB)

    Gayathri Devi, V.; Sircar, A.; Sarkar, B. [Institute of Plasma Research, Bhat, Gandhinagar, Gujarar (India)

    2015-03-15

    One of the most challenging tasks in the design of the fuel cycle system lies in the effective design of Tritium Extraction System (TES) which involves proper extraction and purification of tritium in the fuel cycle of the fusion reactor. Indian Lead Lithium cooled Ceramic Breeder Test Blanket Module (LLCB-TBM) would extract hydrogen isotopes through Cryogenic Molecular Sieve Bed (CMSB) adsorber system. A prototype Hydrogen Isotopes Recovery System (HIRS) is being developed to validate the concepts for tritium extraction by adsorption mass transfer mechanism. In this study, a design model has been developed and analyzed to simulate the adsorption mass transfer kinetics in a fixed bed adsorption column. The simulation leads primarily to effective design of HIRS, which is a state-of-the-art technology. The paper describes the process simulation approach and the results of Computational Fluid Dynamics (CFD) analysis. The effects of different operating conditions are studied to investigate their influence on the hydrogen isotopes adsorption capacity. The results of the present simulation study would be used to understand the best optimized transport phenomenon before realizing the TES as a system for LLCB-TBM. (authors)

  3. 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...

  4. Understanding molecular simulation: from algorithms to applications

    NARCIS (Netherlands)

    Frenkel, D.; Smit, B.

    2002-01-01

    Second and revised edition Understanding Molecular Simulation: From Algorithms to Applications explains the physics behind the "recipes" of molecular simulation for materials science. Computer simulators are continuously confronted with questions concerning the choice of a particular technique

  5. GROSS- GAMMA RAY OBSERVATORY ATTITUDE DYNAMICS SIMULATOR

    Science.gov (United States)

    Garrick, J.

    1994-01-01

    The Gamma Ray Observatory (GRO) spacecraft will constitute a major advance in gamma ray astronomy by offering the first opportunity for comprehensive observations in the range of 0.1 to 30,000 megaelectronvolts (MeV). The Gamma Ray Observatory Attitude Dynamics Simulator, GROSS, is designed to simulate this mission. The GRO Dynamics Simulator consists of three separate programs: the Standalone Profile Program; the Simulator Program, which contains the Simulation Control Input/Output (SCIO) Subsystem, the Truth Model (TM) Subsystem, and the Onboard Computer (OBC) Subsystem; and the Postprocessor Program. The Standalone Profile Program models the environment of the spacecraft and generates a profile data set for use by the simulator. This data set contains items such as individual external torques; GRO spacecraft, Tracking and Data Relay Satellite (TDRS), and solar and lunar ephemerides; and star data. The Standalone Profile Program is run before a simulation. The SCIO subsystem is the executive driver for the simulator. It accepts user input, initializes parameters, controls simulation, and generates output data files and simulation status display. The TM subsystem models the spacecraft dynamics, sensors, and actuators. It accepts ephemerides, star data, and environmental torques from the Standalone Profile Program. With these and actuator commands from the OBC subsystem, the TM subsystem propagates the current state of the spacecraft and generates sensor data for use by the OBC and SCIO subsystems. The OBC subsystem uses sensor data from the TM subsystem, a Kalman filter (for attitude determination), and control laws to compute actuator commands to the TM subsystem. The OBC subsystem also provides output data to the SCIO subsystem for output to the analysts. The Postprocessor Program is run after simulation is completed. It generates printer and CRT plots and tabular reports of the simulated data at the direction of the user. GROSS is written in FORTRAN 77 and

  6. Dynamical systems with applications using MATLAB

    CERN Document Server

    Lynch, Stephen

    2014-01-01

    This textbook, now in its second edition, provides a broad introduction to both continuous and discrete dynamical systems, the theory of which is motivated by examples from a wide range of disciplines. It emphasizes applications and simulation utilizing MATLAB®, Simulink®, the Image Processing Toolbox™, and the Symbolic Math Toolbox™, including MuPAD. Features new to the second edition include, sections on series solutions of ordinary differential equations, perturbation methods, normal forms, Gröbner bases, and chaos synchronization; chapters on image processing and binary oscillator computing; hundreds of new illustrations, examples, and exercises with solutions; and over eighty up-to-date MATLAB® program files and Simulink model files available online. These files were voted MATLAB® Central Pick of the Week in July 2013.  The hands-on approach of Dynamical Systems with Applications using MATLAB®, Second Edition, has minimal prerequisites, only requiring familiarity with ordinary differential equ...

  7. Molecular dynamics simulation based on the multi-component molecular orbital method: Application to H5O2+,D5O2+,andT5O2+

    International Nuclear Information System (INIS)

    Ishimoto, Takayoshi; Koyama, Michihisa

    2012-01-01

    Graphical abstract: Molecular dynamics method based on multi-component molecular orbital method was applied to basic hydrogen bonding systems, H 5 O 2 + , and its isotopomers (D 5 O 2 + andT 5 O 2 + ). Highlights: ► Molecular dynamics method with nuclear quantum effect was developed. ► Multi-component molecular orbital method was used as ab initio MO calculation. ► Developed method applied to basic hydrogen bonding system, H 5 O 2 + , and isotopomers. ► O ⋯ O vibrational stretching reflected to the distribution of protonic wavefunctions. ► H/D/T isotope effect was also analyzed. - Abstract: We propose a molecular dynamics (MD) method based on the multi-component molecular orbital (MC M O) method, which takes into account the quantum effect of proton directly, for the detailed analyses of proton transfer in hydrogen bonding system. The MC M O based MD (MC M O-MD) method is applied to the basic structures, H 5 O 2 + (called “Zundel ion”), and its isotopomers (D 5 O 2 + andT 5 O 2 + ). We clearly demonstrate the geometrical difference of hydrogen bonded O ⋯ O distance induced by H/D/T isotope effect because the O ⋯ O in H-compound was longer than that in D- or T-compound. We also find the strong relation between stretching vibration of O ⋯ O and the distribution of hydrogen bonded protonic wavefunction because the protonic wavefunction tends to delocalize when the O ⋯ O distance becomes short during the dynamics. Our proposed MC M O-MD simulation is expected as a powerful tool to analyze the proton dynamics in hydrogen bonding systems.

  8. Dynamics and Thermodynamics of Transthyretin Association from Molecular Dynamics Simulations

    Directory of Open Access Journals (Sweden)

    Cedrix J. Dongmo Foumthuim

    2018-01-01

    Full Text Available Molecular dynamics simulations are used in this work to probe the structural stability and the dynamics of engineered mutants of transthyretin (TTR, i.e., the double mutant F87M/L110M (MT-TTR and the triple mutant F87M/L110M/S117E (3M-TTR, in relation to wild-type. Free energy analysis from end-point simulations and statistical effective energy functions are used to analyze trajectories, revealing that mutations do not have major impact on protein structure but rather on protein association, shifting the equilibria towards dissociated species. The result is confirmed by the analysis of 3M-TTR which shows dissociation within the first 10 ns of the simulation, indicating that contacts are lost at the dimer-dimer interface, whereas dimers (formed by monomers which pair to form two extended β-sheets appear fairly stable. Overall the simulations provide a detailed view of the dynamics and thermodynamics of wild-type and mutant transthyretins and a rationale of the observed effects.

  9. Overview of simulation applications in safeguards systems

    International Nuclear Information System (INIS)

    Dugan, V.L.

    1976-01-01

    The objective of society relative to the utilization of the nuclear fuel cycle is to maximize the benefits of the high quality energy which is available and to minimize the total ''costs'' associated with acquiring these benefits. The comparison of the resulting ''benefits'' to the ''costs'' must be sufficiently attractive for society to accept nuclear energy. In this paper a representation of the structure determined by the ''costs'' (economic, socio-political, institutional, environmental, and legal) associated with adversary action against the nuclear industry and with the measures implemented to deter, prevent, or recover from adversary actions (safeguards) is used to illustrate a broad view of a dynamic safeguards system. This system representation is then used to describe the subsystem areas to which simulation techniques are currently being applied and to suggest other areas in which various simulation applications may benefit the safeguards decision process

  10. Application of time series analysis on molecular dynamics simulations of proteins: a study of different conformational spaces by principal component analysis.

    Science.gov (United States)

    Alakent, Burak; Doruker, Pemra; Camurdan, Mehmet C

    2004-09-08

    Time series analysis is applied on the collective coordinates obtained from principal component analysis of independent molecular dynamics simulations of alpha-amylase inhibitor tendamistat and immunity protein of colicin E7 based on the Calpha coordinates history. Even though the principal component directions obtained for each run are considerably different, the dynamics information obtained from these runs are surprisingly similar in terms of time series models and parameters. There are two main differences in the dynamics of the two proteins: the higher density of low frequencies and the larger step sizes for the interminima motions of colicin E7 than those of alpha-amylase inhibitor, which may be attributed to the higher number of residues of colicin E7 and/or the structural differences of the two proteins. The cumulative density function of the low frequencies in each run conforms to the expectations from the normal mode analysis. When different runs of alpha-amylase inhibitor are projected on the same set of eigenvectors, it is found that principal components obtained from a certain conformational region of a protein has a moderate explanation power in other conformational regions and the local minima are similar to a certain extent, while the height of the energy barriers in between the minima significantly change. As a final remark, time series analysis tools are further exploited in this study with the motive of explaining the equilibrium fluctuations of proteins. Copyright 2004 American Institute of Physics

  11. Computational Dehydration of Crystalline Hydrates Using Molecular Dynamics Simulations

    DEFF Research Database (Denmark)

    Larsen, Anders Støttrup; Rantanen, Jukka; Johansson, Kristoffer E

    2017-01-01

    Molecular dynamics (MD) simulations have evolved to an increasingly reliable and accessible technique and are today implemented in many areas of biomedical sciences. We present a generally applicable method to study dehydration of hydrates based on MD simulations and apply this approach...... to the dehydration of ampicillin trihydrate. The crystallographic unit cell of the trihydrate is used to construct the simulation cell containing 216 ampicillin and 648 water molecules. This system is dehydrated by removing water molecules during a 2200 ps simulation, and depending on the computational dehydration....... The structural changes could be followed in real time, and in addition, an intermediate amorphous phase was identified. The computationally identified dehydrated structure (anhydrate) was slightly different from the experimentally known anhydrate structure suggesting that the simulated computational structure...

  12. Dynamic Simulator for Nuclear Power Plants (DSNP)

    International Nuclear Information System (INIS)

    Saphier, D.

    1976-01-01

    A new simulation language DSNP (Dynamic Simulator for Nuclear Power Plants) is being developed. It is a simple block oriented simulation language with an extensive library of component and auxiliary modules. Each module is a self-contained unit of a part of a physical component to be found in nuclear power plants. Each module will be available in four levels of sophistication, the fourth being a user supplied model. A module can be included in the simulation by a single statement. The precompiler translates DSNP statements into FORTRAN statements, takes care of the module parameters and the intermodular communication blocks, prepares proper data files and I/0 statements and searches the various libraries for the appropriate component modules. The documentation is computerized and all the necessary information for a particular module can be retrieved by a special document generator. The DSNP will be a flexible tool which will allow dynamic simulations to be performed on a large variety of nuclear power plants or specific components of these plants

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

    International Nuclear Information System (INIS)

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

    2002-01-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2002-05-13

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

  15. Parallelization of quantum molecular dynamics simulation code

    International Nuclear Information System (INIS)

    Kato, Kaori; Kunugi, Tomoaki; Shibahara, Masahiko; Kotake, Susumu

    1998-02-01

    A quantum molecular dynamics simulation code has been developed for the analysis of the thermalization of photon energies in the molecule or materials in Kansai Research Establishment. The simulation code is parallelized for both Scalar massively parallel computer (Intel Paragon XP/S75) and Vector parallel computer (Fujitsu VPP300/12). Scalable speed-up has been obtained with a distribution to processor units by division of particle group in both parallel computers. As a result of distribution to processor units not only by particle group but also by the particles calculation that is constructed with fine calculations, highly parallelization performance is achieved in Intel Paragon XP/S75. (author)

  16. Lipid Configurations from Molecular Dynamics Simulations

    DEFF Research Database (Denmark)

    Pezeshkian, Weria; Khandelia, Himanshu; Marsh, Derek

    2018-01-01

    of dihedral angles in palmitoyl-oleoyl phosphatidylcholine from molecular dynamics simulations of hydrated fluid bilayer membranes. We compare results from the widely used lipid force field of Berger et al. with those from the most recent C36 release of the CHARMM force field for lipids. Only the CHARMM force......The extent to which current force fields faithfully reproduce conformational properties of lipids in bilayer membranes, and whether these reflect the structural principles established for phospholipids in bilayer crystals, are central to biomembrane simulations. We determine the distribution...

  17. Description of the grout system dynamic simulation

    International Nuclear Information System (INIS)

    Zimmerman, B.D.

    1993-07-01

    The grout system dynamic computer simulation was created to allow investigation of the ability of the grouting system to meet established milestones, for various assumed system configurations and parameters. The simulation simulates the movement of tank waste through the system versus time, from initial storage tanks, through feed tanks and the grout plant, then finally to a grout vault. The simulation properly accounts for the following (1) time required to perform various actions or processes, (2) delays involved in gaining regulatory approval, (3) random system component failures, (4) limitations on equipment capacities, (5) available parallel components, and (6) different possible strategies for vault filling. The user is allowed to set a variety of system parameters for each simulation run. Currently, the output of a run primarily consists of a plot of projected grouting campaigns completed versus time, for comparison with milestones. Other outputs involving any model component can also be quickly created or deleted as desired. In particular, sensitivity runs where the effect of varying a model parameter (flow rates, delay times, number of feed tanks available, etc.) on the ability of the system to meet milestones can be made easily. The grout system simulation was implemented using the ITHINK* simulation language for Macintosh** computers

  18. A Thermodynamic Library for Simulation and Optimization of Dynamic Processes

    DEFF Research Database (Denmark)

    Ritschel, Tobias Kasper Skovborg; Gaspar, Jozsef; Jørgensen, John Bagterp

    2017-01-01

    Process system tools, such as simulation and optimization of dynamic systems, are widely used in the process industries for development of operational strategies and control for process systems. These tools rely on thermodynamic models and many thermodynamic models have been developed for different...... compounds and mixtures. However, rigorous thermodynamic models are generally computationally intensive and not available as open-source libraries for process simulation and optimization. In this paper, we describe the application of a novel open-source rigorous thermodynamic library, ThermoLib, which...... is designed for dynamic simulation and optimization of vapor-liquid processes. ThermoLib is implemented in Matlab and C and uses cubic equations of state to compute vapor and liquid phase thermodynamic properties. The novelty of ThermoLib is that it provides analytical first and second order derivatives...

  19. Parallel Multiscale Algorithms for Astrophysical Fluid Dynamics Simulations

    Science.gov (United States)

    Norman, Michael L.

    1997-01-01

    Our goal is to develop software libraries and applications for astrophysical fluid dynamics simulations in multidimensions that will enable us to resolve the large spatial and temporal variations that inevitably arise due to gravity, fronts and microphysical phenomena. The software must run efficiently on parallel computers and be general enough to allow the incorporation of a wide variety of physics. Cosmological structure formation with realistic gas physics is the primary application driver in this work. Accurate simulations of e.g. galaxy formation require a spatial dynamic range (i.e., ratio of system scale to smallest resolved feature) of 104 or more in three dimensions in arbitrary topologies. We take this as our technical requirement. We have achieved, and in fact, surpassed these goals.

  20. Hydration dynamics in water clusters via quantum molecular dynamics simulations

    Energy Technology Data Exchange (ETDEWEB)

    Turi, László, E-mail: turi@chem.elte.hu [Department of Physical Chemistry, Eötvös Loránd University, Budapest 112, P. O. Box 32, H-1518 (Hungary)

    2014-05-28

    We have investigated the hydration dynamics in size selected water clusters with n = 66, 104, 200, 500, and 1000 water molecules using molecular dynamics simulations. To study the most fundamental aspects of relaxation phenomena in clusters, we choose one of the simplest, still realistic, quantum mechanically treated test solute, an excess electron. The project focuses on the time evolution of the clusters following two processes, electron attachment to neutral equilibrated water clusters and electron detachment from an equilibrated water cluster anion. The relaxation dynamics is significantly different in the two processes, most notably restoring the equilibrium final state is less effective after electron attachment. Nevertheless, in both scenarios only minor cluster size dependence is observed. Significantly different relaxation patterns characterize electron detachment for interior and surface state clusters, interior state clusters relaxing significantly faster. This observation may indicate a potential way to distinguish surface state and interior state water cluster anion isomers experimentally. A comparison of equilibrium and non-equilibrium trajectories suggests that linear response theory breaks down for electron attachment at 200 K, but the results converge to reasonable agreement at higher temperatures. Relaxation following electron detachment clearly belongs to the linear regime. Cluster relaxation was also investigated using two different computational models, one preferring cavity type interior states for the excess electron in bulk water, while the other simulating non-cavity structure. While the cavity model predicts appearance of several different hydrated electron isomers in agreement with experiment, the non-cavity model locates only cluster anions with interior excess electron distribution. The present simulations show that surface isomers computed with the cavity predicting potential show similar dynamical behavior to the interior clusters of

  1. Commercial application of rainfall simulation

    Science.gov (United States)

    Loch, Rob J.

    2010-05-01

    Landloch Pty Ltd is a commercial consulting firm, providing advice on a range of land management issues to the mining and construction industries in Australia. As part of the company's day-to-day operations, rainfall simulation is used to assess material erodibility and to investigate a range of site attributes. (Landloch does carry out research projects, though such are not its core business.) When treated as an everyday working tool, several aspects of rainfall simulation practice are distinctively modified. Firstly, the equipment used is regularly maintained, and regularly upgraded with a primary focus on ease, safety, and efficiency of use and on reliability of function. As well, trained and experienced technical support is considered essential. Landloch's chief technician has over 10 years experience in running rainfall simulators at locations across Australia and in Africa and the Pacific. Secondly, the specific experimental conditions established for each set of rainfall simulator runs are carefully considered to ensure that they accurately represent the field conditions to which the data will be subsequently applied. Considerations here include: • wetting and drying cycles to ensure material consolidation and/or cementation if appropriate; • careful attention to water quality if dealing with clay soils or with amendments such as gypsum; • strong focus on ensuring that the erosion processes considered are those of greatest importance to the field situation of concern; and • detailed description of both material and plot properties, to increase the potential for data to be applicable to a wider range of projects and investigations. Other important company procedures include: • For each project, the scientist or engineer responsible for analysing and reporting rainfall simulator data is present during the running of all field plots, as it is essential that they be aware of any specific conditions that may have developed when the plots were subjected

  2. Dislocation dynamics simulations in a cylinder

    International Nuclear Information System (INIS)

    Weinberger, Christopher R; Aubry, Sylvie; Cai, Wei; Lee, Seok-Woo

    2009-01-01

    In this work we describe how to perform dislocation dynamics simulations in a cylindrical geometry. An algorithm for computing the image stress is given in detail including methods for handling the singularity. Additional remesh rules address the problems of the cylindrical geometry and the required self consistency with mobility laws. Numerical studies benchmark the accuracy of the algorithms and the importance of handling the singularity correctly.

  3. Understanding molecular simulation from algorithms to applications

    CERN Document Server

    Frenkel, Daan

    2001-01-01

    Understanding Molecular Simulation: From Algorithms to Applications explains the physics behind the ""recipes"" of molecular simulation for materials science. Computer simulators are continuously confronted with questions concerning the choice of a particular technique for a given application. A wide variety of tools exist, so the choice of technique requires a good understanding of the basic principles. More importantly, such understanding may greatly improve the efficiency of a simulation program. The implementation of simulation methods is illustrated in pseudocodes and their practic

  4. Validating clustering of molecular dynamics simulations using polymer models

    Directory of Open Access Journals (Sweden)

    Phillips Joshua L

    2011-11-01

    Full Text Available Abstract Background Molecular dynamics (MD simulation is a powerful technique for sampling the meta-stable and transitional conformations of proteins and other biomolecules. Computational data clustering has emerged as a useful, automated technique for extracting conformational states from MD simulation data. Despite extensive application, relatively little work has been done to determine if the clustering algorithms are actually extracting useful information. A primary goal of this paper therefore is to provide such an understanding through a detailed analysis of data clustering applied to a series of increasingly complex biopolymer models. Results We develop a novel series of models using basic polymer theory that have intuitive, clearly-defined dynamics and exhibit the essential properties that we are seeking to identify in MD simulations of real biomolecules. We then apply spectral clustering, an algorithm particularly well-suited for clustering polymer structures, to our models and MD simulations of several intrinsically disordered proteins. Clustering results for the polymer models provide clear evidence that the meta-stable and transitional conformations are detected by the algorithm. The results for the polymer models also help guide the analysis of the disordered protein simulations by comparing and contrasting the statistical properties of the extracted clusters. Conclusions We have developed a framework for validating the performance and utility of clustering algorithms for studying molecular biopolymer simulations that utilizes several analytic and dynamic polymer models which exhibit well-behaved dynamics including: meta-stable states, transition states, helical structures, and stochastic dynamics. We show that spectral clustering is robust to anomalies introduced by structural alignment and that different structural classes of intrinsically disordered proteins can be reliably discriminated from the clustering results. To our

  5. A molecular dynamics simulation code ISIS

    International Nuclear Information System (INIS)

    Kambayashi, Shaw

    1992-06-01

    Computer simulation based on the molecular dynamics (MD) method has become an important tool complementary to experiments and theoretical calculations in a wide range of scientific fields such as physics, chemistry, biology, and so on. In the MD method, the Newtonian equations-of-motion of classical particles are integrated numerically to reproduce a phase-space trajectory of the system. In the 1980's, several new techniques have been developed for simulation at constant-temperature and/or constant-pressure in convenient to compare result of computer simulation with experimental results. We first summarize the MD method for both microcanonical and canonical simulations. Then, we present and overview of a newly developed ISIS (Isokinetic Simulation of Soft-spheres) code and its performance on various computers including vector processors. The ISIS code has a capability to make a MD simulation under constant-temperature condition by using the isokinetic constraint method. The equations-of-motion is integrated by a very accurate fifth-order finite differential algorithm. The bookkeeping method is also utilized to reduce the computational time. Furthermore, the ISIS code is well adopted for vector processing: Speedup ratio ranged from 16 to 24 times is obtained on a VP2600/10 vector processor. (author)

  6. A molecular dynamics simulation study of chloroform

    Science.gov (United States)

    Tironi, Ilario G.; van Gunsteren, Wilfred F.

    Three different chloroform models have been investigated using molecular dynamics computer simulation. The thermodynamic, structural and dynamic properties of the various models were investigated in detail. In particular, the potential energies, diffusion coefficients and rotational correlation times obtained for each model are compared with experiment. It is found that the theory of rotational Brownian motion fails in describing the rotational diffusion of chloroform. The force field of Dietz and Heinzinger was found to give good overall agreement with experiment. An extended investigation of this chloroform model has been performed. Values are reported for the isothermal compressibility, the thermal expansion coefficient and the constant volume heat capacity. The values agree well with experiment. The static and frequency dependent dielectric permittivity were computed from a 1·2 ns simulation conducted under reaction field boundary conditions. Considering the fact that the model is rigid with fixed partial charges, the static dielectric constant and Debye relaxation time compare well with experiment. From the same simulation the shear viscosity was computed using the off-diagonal elements of the pressure tensor, both via an Einstein type relation and via a Green-Kubo equation. The calculated viscosities show good agreement with experimental values. The excess Helmholtz energy is calculated using the thermodynamic integration technique and simulations of 50 and 80 ps. The value obtained for the excess Helmholtz energy matches the theoretical value within a few per cent.

  7. Simulating coronal condensation dynamics in 3D

    Science.gov (United States)

    Moschou, S. P.; Keppens, R.; Xia, C.; Fang, X.

    2015-12-01

    We present numerical simulations in 3D settings where coronal rain phenomena take place in a magnetic configuration of a quadrupolar arcade system. Our simulation is a magnetohydrodynamic simulation including anisotropic thermal conduction, optically thin radiative losses, and parametrised heating as main thermodynamical features to construct a realistic arcade configuration from chromospheric to coronal heights. The plasma evaporation from chromospheric and transition region heights eventually causes localised runaway condensation events and we witness the formation of plasma blobs due to thermal instability, that evolve dynamically in the heated arcade part and move gradually downwards due to interchange type dynamics. Unlike earlier 2.5D simulations, in this case there is no large scale prominence formation observed, but a continuous coronal rain develops which shows clear indications of Rayleigh-Taylor or interchange instability, that causes the denser plasma located above the transition region to fall down, as the system moves towards a more stable state. Linear stability analysis is used in the non-linear regime for gaining insight and giving a prediction of the system's evolution. After the plasma blobs descend through interchange, they follow the magnetic field topology more closely in the lower coronal regions, where they are guided by the magnetic dips.

  8. Dynamic Kalman filtering to separate low-frequency instabilities from turbulent fluctuations: Application to the Large-Eddy Simulation of unsteady turbulent flows

    International Nuclear Information System (INIS)

    Cahuzac, A; Boudet, J; Borgnat, P; Lévêque, E

    2011-01-01

    A dynamic method based on Kalman filtering is presented to isolate low-frequency unsteadiness from turbulent fluctuations in the large-eddy simulation (LES) of unsteady turbulent flows. The method can be viewed as an adaptive exponential smoothing, in which the smoothing factor adapts itself dynamically to the local behavior of the flow. Interestingly, the proposed method does not require any empirical tuning. In practice, it is used to estimate a shear-improved Smagorinsky viscosity, in which the low-frequency component of the velocity field is used to estimate a correction term to the Smagorinsky viscosity. The LES of the flow past a circular cylinder at Reynolds number Re D = 4.7 × 10 4 is examined as a challenging test case. Good comparisons are obtained with the experimental results, indicating the relevance of the shear-improved Smagorinsky model and the efficiency of the Kalman filtering. Finally, the adaptive cut-off of the Kalman filter is investigated, and shown to adapt locally and instantaneously to the complex flow around the cylinder.

  9. Conformational analysis of oligosaccharides and polysaccharides using molecular dynamics simulations.

    Science.gov (United States)

    Frank, Martin

    2015-01-01

    Complex carbohydrates usually have a large number of rotatable bonds and consequently a large number of theoretically possible conformations can be generated (combinatorial explosion). The application of systematic search methods for conformational analysis of carbohydrates is therefore limited to disaccharides and trisaccharides in a routine analysis. An alternative approach is to use Monte-Carlo methods or (high-temperature) molecular dynamics (MD) simulations to explore the conformational space of complex carbohydrates. This chapter describes how to use MD simulation data to perform a conformational analysis (conformational maps, hydrogen bonds) of oligosaccharides and how to build realistic 3D structures of large polysaccharides using Conformational Analysis Tools (CAT).

  10. A Dynamic Compliance Cervix Phantom Robot for Latent Labor Simulation.

    Science.gov (United States)

    Luk, Michelle Jennifer; Lobb, Derek; Smith, James Andrew

    2018-05-09

    Physical simulation systems are commonly used in training of midwifery and obstetrics students, but none of these systems offers a dynamic compliance aspect that would make them more truly representative of cervix ripening. In this study, we introduce a unique soft robot phantom that simulates the cervix softening during the latent labor phase of birth. This proof-of-concept robotic phantom can be dilated by 1 cm and effaced by 35% through the application of a Foley catheter-like loading mechanism. Furthermore, psychophysics trials demonstrate how untrained subjects can identify hard and soft states of the phantom with specificities of 91% and 87%, respectively. Both results indicated the appropriateness for application of this soft robot technology to birth training simulators.

  11. A reduced-order modeling approach to represent subgrid-scale hydrological dynamics for land-surface simulations: application in a polygonal tundra landscape

    Science.gov (United States)

    Pau, G. S. H.; Bisht, G.; Riley, W. J.

    2014-09-01

    Existing land surface models (LSMs) describe physical and biological processes that occur over a wide range of spatial and temporal scales. For example, biogeochemical and hydrological processes responsible for carbon (CO2, CH4) exchanges with the atmosphere range from the molecular scale (pore-scale O2 consumption) to tens of kilometers (vegetation distribution, river networks). Additionally, many processes within LSMs are nonlinearly coupled (e.g., methane production and soil moisture dynamics), and therefore simple linear upscaling techniques can result in large prediction error. In this paper we applied a reduced-order modeling (ROM) technique known as "proper orthogonal decomposition mapping method" that reconstructs temporally resolved fine-resolution solutions based on coarse-resolution solutions. We developed four different methods and applied them to four study sites in a polygonal tundra landscape near Barrow, Alaska. Coupled surface-subsurface isothermal simulations were performed for summer months (June-September) at fine (0.25 m) and coarse (8 m) horizontal resolutions. We used simulation results from three summer seasons (1998-2000) to build ROMs of the 4-D soil moisture field for the study sites individually (single-site) and aggregated (multi-site). The results indicate that the ROM produced a significant computational speedup (> 103) with very small relative approximation error (training the ROM. We also demonstrate that our approach: (1) efficiently corrects for coarse-resolution model bias and (2) can be used for polygonal tundra sites not included in the training data set with relatively good accuracy (< 1.7% relative error), thereby allowing for the possibility of applying these ROMs across a much larger landscape. By coupling the ROMs constructed at different scales together hierarchically, this method has the potential to efficiently increase the resolution of land models for coupled climate simulations to spatial scales consistent with

  12. Multi-agent systems simulation and applications

    CERN Document Server

    Uhrmacher, Adelinde M

    2009-01-01

    Methodological Guidelines for Modeling and Developing MAS-Based SimulationsThe intersection of agents, modeling, simulation, and application domains has been the subject of active research for over two decades. Although agents and simulation have been used effectively in a variety of application domains, much of the supporting research remains scattered in the literature, too often leaving scientists to develop multi-agent system (MAS) models and simulations from scratch. Multi-Agent Systems: Simulation and Applications provides an overdue review of the wide ranging facets of MAS simulation, i

  13. Dynamic simulation of an electrorheological fluid

    International Nuclear Information System (INIS)

    Bonnecaze, R.T.; Brady, J.F.

    1992-01-01

    A molecular-dynamics-like method is presented for the simulation of a suspension of dielectric particles in a nonconductive solvent forming an electrorheological fluid. The method accurately accounts for both hydrodynamic and electrostatic interparticle interactions from dilute volume fractions to closest packing for simultaneous shear and electric fields. The hydrodynamic interactions and rheology are determined with the Stokesian dynamics methodology, while the electrostatic interactions, in particular, the conservative electrostatic interparticle forces, are determined from the electrostatic energy of the suspension. The energy of the suspension is computed from the induced particle dipoles by a method previously developed [R. T. Bonnecaze and J. F. Brady, Proc. R. Soc. London, Ser. A 430, 285 (1990)]. Using the simulation, the dynamics can be directly correlated to the observed macroscopic rheology of the suspension for a range of the so-called Mason number, Ma, the ratio of viscous to electrostatic forces. The simulation is specifically applied to a monolayer of spherical particles of areal fraction 0.4 with a particle-to-fluid dielectric constant ratio of 4 for Ma=10 -4 to ∞. The effective viscosity of the suspension increases as Ma -1 or with the square of the electric field for small Ma and has a plateau value at large Ma, as is observed experimentally. This rheological behavior can be interpreted as Bingham plastic-like with a dynamic yield stress. The first normal stress difference is negative, and its magnitude increases as Ma -1 at small Ma with a large Ma plateau value of zero. In addition to the time averages of the rheology, the time traces of the viscosities are presented along with selected ''snapshots'' of the suspension microstructure

  14. Computer simulation of confined liquid crystal dynamics

    International Nuclear Information System (INIS)

    Webster, R.E.

    2001-11-01

    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 show /that relaxation timescales of medium sized systems are accessible. Following this, simulations are performed of relaxation in hybrid aligned nematic systems, where each surface induces a different alignment. Flow patterns associated with director reorientation are observed. The damped oscillatory nature of the relaxation process suggests that the behaviour of these systems is dominated by orientational elastic forces and that the observed director motion and flow do not correspond to the macroscopic processes of backflow and kickback. Chevron structures can occur in confined smectic cells which develop two domains of equal and opposite layer tilt on cooling. Layer lilting is thought to be caused by a need to reconcile a mismatch between bulk and surface smectic layer spacing. Here, simulations 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. (author)

  15. Computer simulation of confined liquid crystal dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Webster, R.E

    2001-11-01

    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 show /that relaxation timescales of medium sized systems are accessible. Following this, simulations are performed of relaxation in hybrid aligned nematic systems, where each surface induces a different alignment. Flow patterns associated with director reorientation are observed. The damped oscillatory nature of the relaxation process suggests that the behaviour of these systems is dominated by orientational elastic forces and that the observed director motion and flow do not correspond to the macroscopic processes of backflow and kickback. Chevron structures can occur in confined smectic cells which develop two domains of equal and opposite layer tilt on cooling. Layer lilting is thought to be caused by a need to reconcile a mismatch between bulk and surface smectic layer spacing. Here, simulations 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. (author)

  16. HTTR plant dynamic simulation using a hybrid computer

    International Nuclear Information System (INIS)

    Shimazaki, Junya; Suzuki, Katsuo; Nabeshima, Kunihiko; Watanabe, Koichi; Shinohara, Yoshikuni; Nakagawa, Shigeaki.

    1990-01-01

    A plant dynamic simulation of High-Temperature Engineering Test Reactor has been made using a new-type hybrid computer. This report describes a dynamic simulation model of HTTR, a hybrid simulation method for SIMSTAR and some results obtained from dynamics analysis of HTTR simulation. It concludes that the hybrid plant simulation is useful for on-line simulation on account of its capability of computation at high speed, compared with that of all digital computer simulation. With sufficient accuracy, 40 times faster computation than real time was reached only by changing an analog time scale for HTTR simulation. (author)

  17. International Conference on Dynamical Systems : Theory and Applications

    CERN Document Server

    2016-01-01

    The book is a collection of contributions devoted to analytical, numerical and experimental techniques of dynamical systems, presented at the international conference "Dynamical Systems: Theory and Applications," held in Lódz, Poland on December 7-10, 2015. The studies give deep insight into new perspectives in analysis, simulation, and optimization of dynamical systems, emphasizing directions for future research. Broadly outlined topics covered include: bifurcation and chaos in dynamical systems, asymptotic methods in nonlinear dynamics, dynamics in life sciences and bioengineering, original numerical methods of vibration analysis, control in dynamical systems, stability of dynamical systems, vibrations of lumped and continuous sytems, non-smooth systems, engineering systems and differential equations, mathematical approaches to dynamical systems, and mechatronics.

  18. International Conference on Dynamical Systems : Theory and Applications

    CERN Document Server

    2016-01-01

    The book is the second volume of a collection of contributions devoted to analytical, numerical and experimental techniques of dynamical systems, presented at the international conference "Dynamical Systems: Theory and Applications," held in Lódz, Poland on December 7-10, 2015. The studies give deep insight into new perspectives in analysis, simulation, and optimization of dynamical systems, emphasizing directions for future research. Broadly outlined topics covered include: bifurcation and chaos in dynamical systems, asymptotic methods in nonlinear dynamics, dynamics in life sciences and bioengineering, original numerical methods of vibration analysis, control in dynamical systems, stability of dynamical systems, vibrations of lumped and continuous sytems, non-smooth systems, engineering systems and differential equations, mathematical approaches to dynamical systems, and mechatronics.

  19. APROS multifunctional simulator applications for VVER-440

    International Nuclear Information System (INIS)

    Porkholm, K.; Kantee, H.; Tiihonen, O.

    2000-01-01

    Fortum Engineering Ltd and the Technical Research Centre of Finland have developed APROS simulation software since 1986. APROS is a multifunctional simulator, which is used for process and automation design, safety analysis and training simulator applications. APROS has unique features and models developed especially for VVER-440 reactors. At first the paper gives a short overview of APROS multifunctional simulator. The rest of the paper deals with different kind of applications of APROS in VVER-440 reactors' improvement and operation development. (author)

  20. 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...... of the first order terms in the model as well as the influence on drive train eigenfrequencies and damping has been investigated. Load response during timesimulation of wind turbine response have been compared to simulations with a traditional static generator model based entirely on the slip angle. A 2 MW...

  1. 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 ...

  2. Viscosity calculations at molecular dynamics simulations

    International Nuclear Information System (INIS)

    Kirova, E M; Norman, G E

    2015-01-01

    Viscosity and diffusion are chosen as an example to demonstrate the universality of diagnostics methods in the molecular dynamics method. To emphasize the universality, three diverse systems are investigated, which differ from each other drastically: liquids with embedded atom method and pairwise interatomic interaction potentials and dusty plasma with a unique multiparametric interparticle interaction potential. Both the Einstein-Helfand and Green-Kubo relations are used. Such a particular process as glass transition is analysed at the simulation of the aluminium melt. The effect of the dust particle charge fluctuation is considered. The results are compared with the experimental data. (paper)

  3. Application of virtual reality to simulation in nuclear power plant

    International Nuclear Information System (INIS)

    Liu Pengfei; Yang Yanhua; Yang Yongmu; Duan Dongdong; Luo Jie

    2008-01-01

    Based on detailed analysis of the structure and key techniques of a virtual reality system, the applications of virtual reality to simulation in nuclear power plant (NPP) were developed. In order to meet the requirement of simulation in NPP, motion simulation of control rod drive system, walking system inside the containment and virtual main control room were presented. A simulator of NPP was connected to interchange dynamic data between virtual main control room and the simulator. The simulating results show that the technique of virtual reality can be applied well to the simulation inside containment, which is filled with activity material, and the simulation of virtual main control room, where human factors must be considered. It also can be used well to design virtual education and training system of NPP. (authors)

  4. 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.

  5. 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.

  6. Application of computational fluid dynamics to closed-loop bioreactors: I. Characterization and simulation of fluid-flow pattern and oxygen transfer.

    Science.gov (United States)

    Littleton, Helen X; Daigger, Glen T; Strom, Peter F

    2007-06-01

    A full-scale, closed-loop bioreactor (Orbal oxidation ditch, Envirex brand technologies, Siemens, Waukesha, Wisconsin), previously examined for simultaneous biological nutrient removal (SBNR), was further evaluated using computational fluid dynamics (CFD). A CFD model was developed first by imparting the known momentum (calculated by tank fluid velocity and mass flowrate) to the fluid at the aeration disc region. Oxygen source (aeration) and sink (consumption) terms were introduced, and statistical analysis was applied to the CFD simulation results. The CFD model was validated with field data obtained from a test tank and a full-scale tank. The results indicated that CFD could predict the mixing pattern in closed-loop bioreactors. This enables visualization of the flow pattern, both with regard to flow velocity and dissolved-oxygen-distribution profiles. The velocity and oxygen-distribution gradients suggested that the flow patterns produced by directional aeration in closed-loop bioreactors created a heterogeneous environment that can result in dissolved oxygen variations throughout the bioreactor. Distinct anaerobic zones on a macroenvironment scale were not observed, but it is clear that, when flow passed around curves, a secondary spiral flow was generated. This second current, along with the main recirculation flow, could create alternating anaerobic and aerobic conditions vertically and horizontally, which would allow SBNR to occur. Reliable SBNR performance in Orbal oxidation ditches may be a result, at least in part, of such a spatially varying environment.

  7. Dynamic simulation of a sorption machine : application to a two-stage waterfall cycle; Simulation dynamique d'une machine a adsorption : application a un cycle cascade bi-etage

    Energy Technology Data Exchange (ETDEWEB)

    Lachance, D.; Bernier, M. [Ecole Polytechnique, Montreal, PQ (Canada). Dept. de Genie Mecanique; Castaing-Lasvignottes, J.; Meunier, F. [Laboratoire du Froid, CNAM, Paris (France)

    2002-07-01

    Trithermal sorption machines are an alternative solution to replace conventional refrigeration and air conditioning systems. This paper completed and followed other work concerning the study of the performance of a two-stage waterfall cycle, coupling a water/zeolite adsorption machine to a water/lithium bromide absorption machine. The objective of the coupling was to increase the global coefficient of performance of the installation. A dynamic model of the behaviour of the water/zeolite adsorption machine simple effect was described and validated using experimental data. The model was then adapted to the double effect cycle heat recovery in order to perform its energy analysis. The originality of this system stems from its functioning at relatively high condensation and regeneration temperatures of 100 Celsius and 300 Celsius respectively, leading to a high compression rate of 100 to 1. 6 refs., 12 figs.

  8. Single asperity nanocontacts: Comparison between molecular dynamics simulations and continuum mechanics models

    NARCIS (Netherlands)

    Solhjoo, Soheil; Vakis, Antonis I.

    Abstract Using classical molecular dynamics, atomic scale simulations of normal contact between a nominally flat substrate and different atomistic and non-atomistic spherical particles were performed to investigate the applicability of classical contact theories at the nanoscale, and further

  9. Safety of railroad passenger vehicle dynamics : OMNISIM simulation and test correlations for passenger rail cars

    Science.gov (United States)

    2002-07-01

    The purpose of the work is to validate the safety assessment methodology previously developed for passenger rail vehicle dynamics, which requires the application of simulation tools as well as testing of vehicles under different track scenarios. This...

  10. Simulation of Forest Cover Dynamics for Eastern Eurasian Boreal Forests

    Science.gov (United States)

    Shugart, H. H.; Yan, X.; Zhang, N.; Isaev, A. S.; Shuman, J. K.

    2006-12-01

    We are developing and testing a boreal zone forest dynamics model capable of simulating the forest cover dynamics of the Eurasian boreal forest, a major biospheric ecosystem with potentially large roles in the planetary carbon cycle and in the feedback between terrestrial surface and the atmosphere. In appreciating the role of this region in the coupling between atmosphere and terrestrial surface, on must understand the interactions between CO2 source/sink relationships (associated with growing or clearing forests) and the albedo effects (from changes in terrestrial surface cover). There is some evidence that in the Eurasian Boreal zone, the Carbon budget effects from forest change may oppose the albedo changes. This creates complex feedbacks between surface and atmosphere and motivates the need for a forest dynamics model that simultaneous represents forest vegetation and carbon storage and release. A forest dynamics model applied to Eastern Eurasia, FAREAST, has been tested using three types of information: 1. Direct species composition comparisons between simulated and observed mature forests at the same locations; 2. Forest type comparisons between simulated and observed forests along altitudinal gradients of several different mountains; 3. Comparison with forest stands in different succession stages of simulated forests. Model comparisons with independent data indicate the FAREAST model is capable of representing many of the broad features of the forests of Northeastern China. After model validation in the Northeast China region, model applications were developed for the forests of the Russian Far East. Continental-scale forest cover can be simulated to a relatively realistic degree using a forest gap model with standard representations of individual-plant processes. It appears that such a model, validated relatively locally in this case, in Northeastern China, can then be applied over a much larger region and under conditions of climatic change.

  11. Simulating soil phosphorus dynamics for a phosphorus loss quantification tool.

    Science.gov (United States)

    Vadas, Peter A; Joern, Brad C; Moore, Philip A

    2012-01-01

    Pollution of fresh waters by agricultural phosphorus (P) is a water quality concern. Because soils can contribute significantly to P loss in runoff, it is important to assess how management affects soil P status over time, which is often done with models. Our objective was to describe and validate soil P dynamics in the Annual P Loss Estimator (APLE) model. APLE is a user-friendly spreadsheet model that simulates P loss in runoff and soil P dynamics over 10 yr for a given set of runoff, erosion, and management conditions. For soil P dynamics, APLE simulates two layers in the topsoil, each with three inorganic P pools and one organic P pool. It simulates P additions to soil from manure and fertilizer, distribution among pools, mixing between layers due to tillage and bioturbation, leaching between and out of layers, crop P removal, and loss by surface runoff and erosion. We used soil P data from 25 published studies to validate APLE's soil P processes. Our results show that APLE reliably simulated soil P dynamics for a wide range of soil properties, soil depths, P application sources and rates, durations, soil P contents, and management practices. We validated APLE specifically for situations where soil P was increasing from excessive P inputs, where soil P was decreasing due to greater outputs than inputs, and where soil P stratification occurred in no-till and pasture soils. Successful simulations demonstrate APLE's potential to be applied to major management scenarios related to soil P loss in runoff and erosion. Copyright © by the American Society of Agronomy, Crop Science Society of America, and Soil Science Society of America, Inc.

  12. Dynamic characteristics of nanoindentation using atomistic simulation

    International Nuclear Information System (INIS)

    Fang, Te-Hua; Chang, Wen-Yang; Huang, Jian-Jin

    2009-01-01

    Atomistic simulations are used to investigate how the nanoindentation mechanism influences dislocation nucleation under molecular dynamic behavior on the aluminum (0 0 1) surface. The characteristics of molecular dynamics in terms of various nucleation criteria are explored, including various molecular models, a multi-step load/unload cycle, deformation mechanism of atoms, tilt angle of the indenter, and slip vectors. Simulation results show that both the plastic energy and the adhesive force increase with increasing nanoindentation depths. The maximum forces for all indentation depths decrease with increasing multi-step load/unload cycle time. Dislocation nucleation, gliding, and interaction occur along Shockley partials on (1 1 1) slip planes. The indentation force applied along the normal direction, a tilt angle of 0 o , is smaller than the force component that acts on the surface atoms. The corresponding slip vector of the atoms in the (1 1 1) plane has low-energy sessile stair-rod dislocations in the pyramid of intrinsic stacking faults.

  13. Dynamic characteristics of nanoindentation using atomistic simulation

    Energy Technology Data Exchange (ETDEWEB)

    Fang, Te-Hua, E-mail: fang.tehua@msa.hinet.net [Institute of Mechanical and Electromechanical Engineering, National Formosa University, Yunlin 632, Taiwan (China); Chang, Wen-Yang [Microsystems Technology Center, Industrial Technology Research Institute, Tainan 709, Taiwan (China); Huang, Jian-Jin [Institute of Mechanical and Electromechanical Engineering, National Formosa University, Yunlin 632, Taiwan (China)

    2009-06-15

    Atomistic simulations are used to investigate how the nanoindentation mechanism influences dislocation nucleation under molecular dynamic behavior on the aluminum (0 0 1) surface. The characteristics of molecular dynamics in terms of various nucleation criteria are explored, including various molecular models, a multi-step load/unload cycle, deformation mechanism of atoms, tilt angle of the indenter, and slip vectors. Simulation results show that both the plastic energy and the adhesive force increase with increasing nanoindentation depths. The maximum forces for all indentation depths decrease with increasing multi-step load/unload cycle time. Dislocation nucleation, gliding, and interaction occur along Shockley partials on (1 1 1) slip planes. The indentation force applied along the normal direction, a tilt angle of 0{sup o}, is smaller than the force component that acts on the surface atoms. The corresponding slip vector of the atoms in the (1 1 1) plane has low-energy sessile stair-rod dislocations in the pyramid of intrinsic stacking faults.

  14. Choosing the speed of dynamic mental simulations.

    Science.gov (United States)

    Makin, Alexis D J

    2017-01-01

    The brain continuously maintains a current representation of its immediate surroundings. Perceptual representations are often updated when the world changes, e.g., when we notice an object move. However, we can also update representations internally, without incoming signals from the senses. In other words, we can run internal simulations of dynamic events. This ability is evident during mental object rotation. These uncontroversial observations lead to an obvious question that nevertheless remains to be answered: How does the brain control the speed of dynamic mental simulations? Is there a central rate controller or pacemaker module in the brain that can be temporarily coupled to sensory maps? We can refer to this as the common rate control theory. Alternatively, the primitive intelligence within each map could tune into the speed of recent changes and use this information to keep going after stimuli disappear. We can call this the separate rate control theory. Preliminary evidence from prediction motion experiments supports common rate control, although local predictive mechanisms may cover short gaps of cognitive timing literature. Indirect neuroimaging evidence suggests rate control is a function of the core timing system in the dorsal striatum. © 2017 Elsevier B.V. All rights reserved.

  15. Vehicle dynamics theory and application

    CERN Document Server

    Jazar, Reza N

    2014-01-01

    This textbook is appropriate for senior undergraduate and first year graduate students in mechanical and automotive engineering. The contents in this book are presented at a theoretical-practical level. It explains vehicle dynamics concepts in detail, concentrating on their practical use. Related theorems and formal proofs are provided, as are real-life applications. Students, researchers and practicing engineers alike will appreciate the user-friendly presentation of a wealth of topics, most notably steering, handling, ride, and related components. This book also: Illustrates all key concepts with examples Includes exercises for each chapter Covers front, rear, and four wheel steering systems, as well as the advantages and disadvantages of different steering schemes Includes an emphasis on design throughout the text, which provides a practical, hands-on approach

  16. Simulation of Tailrace Hydrodynamics Using Computational Fluid Dynamics Models

    Energy Technology Data Exchange (ETDEWEB)

    Cook, Christopher B.; Richmond, Marshall C.

    2001-05-01

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

  17. Photodynamics of oxybenzone sunscreen: Nonadiabatic dynamics simulations

    Energy Technology Data Exchange (ETDEWEB)

    Li, Chun-Xiang; Guo, Wei-Wei; Xie, Bin-Bin; Cui, Ganglong, E-mail: ganglong.cui@bnu.edu.cn [Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing 100875 (China)

    2016-08-21

    Herein we have used combined static electronic structure calculations and “on-the-fly” global-switching trajectory surface-hopping dynamics simulations to explore the photochemical mechanism of oxybenzone sunscreen. We have first employed the multi-configurational CASSCF method to optimize minima, conical intersections, and minimum-energy reaction paths related to excited-state intramolecular proton transfer (ESIPT) and excited-state decays in the {sup 1}ππ{sup ∗}, {sup 1}nπ{sup ∗}, and S{sub 0} states (energies are refined at the higher MS-CASPT2 level). According to the mapped potential energy profiles, we have identified two ultrafast excited-state deactivation pathways for the initially populated {sup 1}ππ{sup ∗} system. The first is the diabatic ESIPT process along the {sup 1}ππ{sup ∗} potential energy profile. The generated {sup 1}ππ{sup ∗} keto species then decays to the S{sub 0} state via the keto {sup 1}ππ{sup ∗}/gs conical intersection. The second is internal conversion to the dark {sup 1}nπ{sup ∗} state near the {sup 1}ππ{sup ∗} /{sup 1}nπ{sup ∗} crossing point in the course of the diabatic {sup 1}ππ{sup ∗} ESIPT process. Our following dynamics simulations have shown that the ESIPT and {sup 1}ππ{sup ∗} → S{sub 0} internal conversion times are 104 and 286 fs, respectively. Finally, our present work demonstrates that in addition to the ESIPT process and the {sup 1}ππ{sup ∗} → S{sub 0} internal conversion in the keto region, the {sup 1}ππ{sup ∗} → {sup 1}nπ{sup ∗} internal conversion in the enol region plays as well an important role for the excited-state relaxation dynamics of oxybenzone.

  18. Simulation of Molten Salt Reactor dynamics

    International Nuclear Information System (INIS)

    Krepel, J.; Rohde, U.; Grundmann, U.

    2005-01-01

    Dynamics of the Molten Salt Reactor - one of the 'Generation IV' concepts - was studied in this paper. The graphite-moderated channel type MSR was selected for the numerical simulation of the reactor with liquid fuel. The MSR dynamics is very specific because of two physical peculiarities of the liquid fueled reactor: the delayed neutrons precursors are drifted by the fuel flow and the fission energy is immediately released directly into the coolant. Presently, there are not many accessible numerical codes appropriate for the MSR simulation, therefore the DYN3D-MSR code was developed based on the FZR in-house code DYN3D. It allows calculating of full 3D transient neutronics in combination with parallel channel type thermal-hydraulics. By means of DYN3D-MSR, several transients typical for the liquid fuel system were analyzed. Those transients were initiated by reactivity insertion, by overcooling of fuel at the core inlet, by the fuel pump start-up or coast-down, or by the blockage of selected fuel channels. In these considered transients, the response of the MSR is characterized by the immediate change of the fuel temperature with changing power and fast negative temperature feedback to the power. The response through the graphite temperature is slower. Furthermore, for big MSR cores fueled with U233 the graphite feedback coefficient can be positive. In this case the addition of erbium to the graphite can ensure the inherent safety features. The DYN3D-MSR code has been shown to be an effective tool for MSR dynamics studies. (author)

  19. HVAC-DYNAMIC; A training simulator for dynamic analysis of HVAC plants

    Energy Technology Data Exchange (ETDEWEB)

    Heintz, M; Novakovic, V [SINTEF Division of Applied Thermodynamic, HVAC Group, Trondheim (Norway); Oegaard, O [SINTEF Division of Automatic Control, Trondheim (Norway); Brustad, G [Computer Aided Modelling, CAMO A/S, Trondheim (Norway)

    1989-01-01

    HVAC-DYNAMIC is a software tool for the dynamic simulation of Heating, Ventilation and Air Conditioning (HVAC) plants. The program is designed to be used by HVAC engineers during design or troubleshooting of plants and by plant operators in their training. The program is based on a set of the most-used HVAC plant configurations and requires only a minimum of knowledge in numeric methods and programming. A brief presentation of the program structure and examples showing some of the application of the program are given. 4 figs., 4 refs.

  20. HVAC-DYNAMIC: a training simulator for dynamic analysis of HVAC plants

    Directory of Open Access Journals (Sweden)

    Morten Heintz

    1989-07-01

    Full Text Available HVAC-DYNAMIC is a software tool for the dynamic simulation of Heating, Ventilation and Air Conditioning (HVAC plants. The program is designed to be used by HVAC engineers during design or troubleshooting of plants and by plant operators in their training. The program is based on a set of the most-used HVAC plant configurations and requires only a minimum of knowledge in numeric methods and programming. A brief presentation of the program structure and examples showing some of the application of the program are given.

  1. The application of rumen simulation technique (RUSITEC) for studying dynamics of the bacterial community and metabolome in rumen fluid and the effects of a challenge with Clostridium perfringens.

    Science.gov (United States)

    Wetzels, Stefanie U; Eger, Melanie; Burmester, Marion; Kreienbrock, Lothar; Abdulmawjood, Amir; Pinior, Beate; Wagner, Martin; Breves, Gerhard; Mann, Evelyne

    2018-01-01

    The rumen simulation technique (RUSITEC) is a well-established semicontinuous in vitro model for investigating ruminal fermentation; however, information on the stability of the ruminal bacterial microbiota and metabolome in the RUSITEC system is rarely available. The availability of high resolution methods, such as high-throughput sequencing and metabolomics improve our knowledge about the rumen microbial ecosystem and its fermentation processes. Thus, we used Illumina MiSeq 16S rRNA amplicon sequencing and a combination of direct injection mass spectrometry with a reverse-phase LC-MS/MS to evaluate the dynamics of the bacterial community and the concentration of several metabolites in a RUSITEC experiment as a function of time and in response to a challenge with a pathogenic Clostridium perfringens (C. perfringens) strain. After four days of equilibration, samples were collected on days 5, 6, 7, 10, 12 and 15 of the steady-state and experimental period. From a total of six fermenters, three non-infected fermenters were used for investigating time-dependent alterations; three fermenters were incubated with C. perfringens and compared with the non-infected vessels at days 10, 12 and 15. Along the time-line, there was no statistically significant change of the overall bacterial community, however, some phylotypes were enriched at certain time points. A decrease in Fibrobacter and Elusimicrobia over time was followed by an increase in Firmicutes and Actinobacteria. In contrast, classical fermentation measurements such as pH, redox potential, NH3-N, short chain fatty acids and the concentrations of metabolites determined by metabolomics (biogenic amines, hexoses and amino acids) remained stable throughout the experiment. In response to C. perfringens addition the concentrations of several amino acids increased. Although the overall bacterial community was not altered here either, some minor changes such as an enrichment of Synergistetes and Bacteroidetes were

  2. Test particles dynamics in the JOREK 3D non-linear MHD code and application to electron transport in a disruption simulation

    Science.gov (United States)

    Sommariva, C.; Nardon, E.; Beyer, P.; Hoelzl, M.; Huijsmans, G. T. A.; van Vugt, D.; Contributors, JET

    2018-01-01

    In order to contribute to the understanding of runaway electron generation mechanisms during tokamak disruptions, a test particle tracker is introduced in the JOREK 3D non-linear MHD code, able to compute both full and guiding center relativistic orbits. Tests of the module show good conservation of the invariants of motion and consistency between full orbit and guiding center solutions. A first application is presented where test electron confinement properties are investigated in a massive gas injection-triggered disruption simulation in JET-like geometry. It is found that electron populations initialised before the thermal quench (TQ) are typically not fully deconfined in spite of the global stochasticity of the magnetic field during the TQ. The fraction of ‘survivors’ decreases from a few tens down to a few tenths of percent as the electron energy varies from 1 keV to 10 MeV. The underlying mechanism for electron ‘survival’ is the prompt reformation of closed magnetic surfaces at the plasma core and, to a smaller extent, the subsequent reappearance of a magnetic surface at the edge. It is also found that electrons are less deconfined at 10 MeV than at 1 MeV, which appears consistent with a phase averaging effect due to orbit shifts at high energy.

  3. Simulation Application for the LHCb Experiment

    CERN Document Server

    Pokorski, Witold

    2003-01-01

    We describe the LHCb detector simulation application (Gauss) based on the Geant4 toolkit. The application is built using the Gaudi software framework, which is used for all event-processing applications in the LHCb experiment. The existence of an underlying framework allows several common basic services such as persistency, interactivity, as well as detector geometry description or particle data to be shared between simulation, reconstruction and analysis applications. The main benefits of such common services are coherence between different event-processing stages as well as reduced development effort. The interfacing to Geant4 toolkit is realized through a façade (GiGa) which minimizes the coupling to the simulation engine and provides a set of abstract interfaces for configuration and event-by-event communication. The Gauss application is composed of three main blocks, i.e. event generation, detector response simulation and digitization which reflect the different stages performed during the simulation jo...

  4. Simulation Application for the LHCb Experiment

    CERN Document Server

    Belyaev, I; Easo, S; Mato, P; Palacios, J; Pokorski, Witold; Ranjard, F; Van Tilburg, J; Charpentier, Ph.

    2003-01-01

    We describe the LHCb detector simulation application (Gauss) based on the Geant4 toolkit. The application is built using the Gaudi software framework, which is used for all event-processing applications in the LHCb experiment. The existence of an underlying framework allows several common basic services such as persistency, interactivity, as well as detector geometry description or particle data to be shared between simulation, reconstruction and analysis applications. The main benefits of such common services are coherence between different event-processing stages as well as reduced development effort. The interfacing to Geant4 toolkit is realized through a facade (GiGa) which minimizes the coupling to the simulation engine and provides a set of abstract interfaces for configuration and event-by-event communication. The Gauss application is composed of three main blocks, i.e. event generation, detector response simulation and digitization which reflect the different stages performed during the simulation job...

  5. Multiphysics simulation electromechanical system applications and optimization

    CERN Document Server

    Dede, Ercan M; Nomura, Tsuyoshi

    2014-01-01

    This book highlights a unique combination of numerical tools and strategies for handling the challenges of multiphysics simulation, with a specific focus on electromechanical systems as the target application. Features: introduces the concept of design via simulation, along with the role of multiphysics simulation in today's engineering environment; discusses the importance of structural optimization techniques in the design and development of electromechanical systems; provides an overview of the physics commonly involved with electromechanical systems for applications such as electronics, ma

  6. Evaluation of uranium dioxide thermal conductivity using molecular dynamics simulations

    International Nuclear Information System (INIS)

    Kim, Woongkee; Kaviany, Massoud; Shim, J. H.

    2014-01-01

    It can be extended to larger space, time scale and even real reactor situation with fission product as multi-scale formalism. Uranium dioxide is a fluorite structure with Fm3m space group. Since it is insulator, dominant heat carrier is phonon, rather than electrons. So, using equilibrium molecular dynamics (MD) simulation, we present the appropriate calculation parameters in MD simulation by calculating thermal conductivity and application of it to the thermal conductivity of polycrystal. In this work, we investigate thermal conductivity of uranium dioxide and optimize the parameters related to its process. In this process, called Green Kubo formula, there are two parameters i.e correlation length and sampling interval, which effect on ensemble integration in order to obtain thermal conductivity. Through several comparisons, long correlation length and short sampling interval give better results. Using this strategy, thermal conductivity of poly crystal is obtained and comparison with that of pure crystal is made. Thermal conductivity of poly crystal show lower value that that of pure crystal. In further study, we broaden the study to transport coefficient of radiation damaged structures using molecular dynamics. Although molecular dynamics is tools for treating microscopic scale, most macroscopic issues related to nuclear materials such as voids in fuel materials and weakened mechanical properties by radiation are based on microscopic basis. Thus, research on microscopic scale would be expanded in this field and many hidden mechanism in atomic scales will be revealed via both atomic scale simulations and experiments

  7. Parareal in Time for Dynamic Simulations of Power Systems

    Energy Technology Data Exchange (ETDEWEB)

    Gurrala, Gurunath [ORNL; Dimitrovski, Aleksandar D [ORNL; Pannala, Sreekanth [ORNL; Simunovic, Srdjan [ORNL; Starke, Michael R [ORNL

    2015-01-01

    In recent years, there have been significant developments in parallel algorithms and high performance parallel computing platforms. Parareal in time algorithm has become popular for long transient simulations (e.g., molecular dynamics, fusion, reacting flows). Parareal is a parallel algorithm which divides the time interval into sub-intervals and solves them concurrently. This paper investigates the applicability of the parareal algorithm to power system dynamic simulations. Preliminary results on the application of parareal for multi-machine power systems are reported in this paper. Two widely used test systems, WECC 3-generator 9-bus system, New England 10-generator 39- bus system, is used to explore the effectiveness of the parareal. Severe 3 phase bus faults are simulated using both the classical and detailed models of multi-machine power systems. Actual Speedup of 5-7 times is observed assuming ideal parallelization. It has been observed that the speedup factors of the order of 20 can be achieved by using fast coarse approximations of power system models. Dependency of parareal convergence on fault duration and location has been observed.

  8. Advances in Intelligent Modelling and Simulation Simulation Tools and Applications

    CERN Document Server

    Oplatková, Zuzana; Carvalho, Marco; Kisiel-Dorohinicki, Marek

    2012-01-01

    The human capacity to abstract complex systems and phenomena into simplified models has played a critical role in the rapid evolution of our modern industrial processes and scientific research. As a science and an art, Modelling and Simulation have been one of the core enablers of this remarkable human trace, and have become a topic of great importance for researchers and practitioners. This book was created to compile some of the most recent concepts, advances, challenges and ideas associated with Intelligent Modelling and Simulation frameworks, tools and applications. The first chapter discusses the important aspects of a human interaction and the correct interpretation of results during simulations. The second chapter gets to the heart of the analysis of entrepreneurship by means of agent-based modelling and simulations. The following three chapters bring together the central theme of simulation frameworks, first describing an agent-based simulation framework, then a simulator for electrical machines, and...

  9. A new approach to molecular dynamics with non-adiabatic and spin-orbit effects with applications to QM/MM simulations of thiophene and selenophene

    Czech Academy of Sciences Publication Activity Database

    Pederzoli, Marek; Pittner, Jiří

    2017-01-01

    Roč. 146, č. 11 (2017), č. článku 114101. ISSN 0021-9606 R&D Projects: GA ČR(CZ) GAP208/12/0559 Institutional support: RVO:61388955 Keywords : configuration-interaction method * potential-energy surfaces * excited-state dynamics * photodissociation dynamics * electronic states * quantum dynamics Subject RIV: CF - Physical ; Theoretical Chemistry OBOR OECD: Physical chemistry Impact factor: 2.965, year: 2016

  10. Molecular dynamic simulation study of molten cesium

    Directory of Open Access Journals (Sweden)

    Yeganegi Saeid

    2017-01-01

    Full Text Available Molecular dynamics simulations were performed to study thermodynamics and structural properties of expanded caesium fluid. Internal pressure, radial distribution functions (RDFs, coordination numbers and diffusion coefficients have been calculated at temperature range 700–1600 K and pressure range 100–800 bar. We used the internal pressure to predict the metal–non-metal transition occurrence region. RDFs were calculated at wide ranges of temperature and pressure. The coordination numbers decrease and positions of the first peak of RDFs slightly increase as the temperature increases and pressure decreases. The calculated self-diffusion coefficients at various temperatures and pressures show no distinct boundary between Cs metallic fluid and its expanded fluid where it continuously increases with temperature.

  11. The application of rumen simulation technique (RUSITEC for studying dynamics of the bacterial community and metabolome in rumen fluid and the effects of a challenge with Clostridium perfringens.

    Directory of Open Access Journals (Sweden)

    Stefanie U Wetzels

    Full Text Available The rumen simulation technique (RUSITEC is a well-established semicontinuous in vitro model for investigating ruminal fermentation; however, information on the stability of the ruminal bacterial microbiota and metabolome in the RUSITEC system is rarely available. The availability of high resolution methods, such as high-throughput sequencing and metabolomics improve our knowledge about the rumen microbial ecosystem and its fermentation processes. Thus, we used Illumina MiSeq 16S rRNA amplicon sequencing and a combination of direct injection mass spectrometry with a reverse-phase LC-MS/MS to evaluate the dynamics of the bacterial community and the concentration of several metabolites in a RUSITEC experiment as a function of time and in response to a challenge with a pathogenic Clostridium perfringens (C. perfringens strain. After four days of equilibration, samples were collected on days 5, 6, 7, 10, 12 and 15 of the steady-state and experimental period. From a total of six fermenters, three non-infected fermenters were used for investigating time-dependent alterations; three fermenters were incubated with C. perfringens and compared with the non-infected vessels at days 10, 12 and 15. Along the time-line, there was no statistically significant change of the overall bacterial community, however, some phylotypes were enriched at certain time points. A decrease in Fibrobacter and Elusimicrobia over time was followed by an increase in Firmicutes and Actinobacteria. In contrast, classical fermentation measurements such as pH, redox potential, NH3-N, short chain fatty acids and the concentrations of metabolites determined by metabolomics (biogenic amines, hexoses and amino acids remained stable throughout the experiment. In response to C. perfringens addition the concentrations of several amino acids increased. Although the overall bacterial community was not altered here either, some minor changes such as an enrichment of Synergistetes and

  12. Rainfall simulation for environmental application

    Energy Technology Data Exchange (ETDEWEB)

    Shriner, D.S.; Abner, C.H.; Mann, L.K.

    1977-08-01

    Rain simulation systems have been designed for field and greenhouse studies which have the capability of reproducing the physical and chemical characteristics of natural rainfall. The systems permit the simulation of variations in rainfall and droplet size similar to that of natural precipitation. The systems are completely automatic and programmable, allowing unattended operation for periods of up to one week, and have been used to expose not only vegetation but also soils and engineering materials, making them versatile tools for studies involving simulated precipitation.

  13. Mimicking the action of folding chaperones by Hamiltonian replica-exchange molecular dynamics simulations : Application in the refinement of de novo models

    NARCIS (Netherlands)

    Fan, Hao; Periole, Xavier; Mark, Alan E.

    The efficiency of using a variant of Hamiltonian replica-exchange molecular dynamics (Chaperone H-replica-exchange molecular dynamics [CH-REMD]) for the refinement of protein structural models generated de novo is investigated. In CH-REMD, the interaction between the protein and its environment,

  14. Brownian dynamics simulations of insulin microspheres formation

    Science.gov (United States)

    Li, Wei; Chakrabarti, Amit; Gunton, James

    2010-03-01

    Recent experiments have indicated a novel, aqueous process of microsphere insulin fabrication based on controlled phase separation of protein from water-soluble polymers. We investigate the insulin microsphere crystal formation from insulin-PEG-water systems via 3D Brownian Dynamics simulations. We use the two component Asakura-Oosawa model to simulate the kinetics of this colloid polymer mixture. We first perform a deep quench below the liquid-crystal boundary that leads to fractal formation. We next heat the system to obtain a break-up of the fractal clusters and subsequently cool the system to obtain a spherical aggregation of droplets with a relatively narrow size distribution. We analyze the structure factor S(q) to identify the cluster dimension. S(q) crosses over from a power law q dependence of 1.8 (in agreement with DLCA) to 4 as q increases, which shows the evolution from fractal to spherical clusters. By studying the bond-order parameters, we find the phase transition from liquid-like droplets to crystals which exhibit local HCP and FCC order. This work is supported by grants from the NSF and Mathers Foundation.

  15. An application of object-oriented programming to process simulation

    International Nuclear Information System (INIS)

    Robinson, J.T.; Otaduy, P.J.

    1988-01-01

    This paper discusses the application of object-oriented programming to dynamic simulation of continuous processes. Processes may be modeled using this technique as a collection of objects which communicate with each other via message passing. Arriving messages invoke methods that describe the state and/or dynamic behavior of the receiving object. The objects fall into four broad categories actual plant components such as pumps, pipes, and tanks, abstract objects such as heat sources and conductors, plant systems such as flow loops, and simulation control and interface objects. This technique differs from traditional approaches to process simulation, in which the process is represented by either a system of differential equations or a block diagram of mathematical operators. The use of objects minimizes the representational gap between the model and actual process. From the users point of view, construction of a simulation model becomes equivalent to drawing a plant schematic. As an example application, a package developed for the simulation of nuclear power plants is described. The package allows users to build simulation models by selecting iconic representations of plant components from a menu and connecting them with a mouse. Objects for generating a mathematical model of the system and for controlling the simulation are automatically generated, freeing the user to concentrate on describing his process. This example illustrates the use of object-oriented programming to create a highly interactive and automated simulation environment. 2 figs

  16. Nonlinear dynamics new directions models and applications

    CERN Document Server

    Ugalde, Edgardo

    2015-01-01

    This book, along with its companion volume, Nonlinear Dynamics New Directions: Theoretical Aspects, covers topics ranging from fractal analysis to very specific applications of the theory of dynamical systems to biology. This second volume contains mostly new applications of the theory of dynamical systems to both engineering and biology. The first volume is devoted to fundamental aspects and includes a number of important new contributions as well as some review articles that emphasize new development prospects. The topics addressed in the two volumes include a rigorous treatment of fluctuations in dynamical systems, topics in fractal analysis, studies of the transient dynamics in biological networks, synchronization in lasers, and control of chaotic systems, among others. This book also: ·         Develops applications of nonlinear dynamics on a diversity of topics such as patterns of synchrony in neuronal networks, laser synchronization, control of chaotic systems, and the study of transient dynam...

  17. New modelling strategy for IRIS dynamic response simulation

    International Nuclear Information System (INIS)

    Cammi, A.; Ricotti, M. E.; Casella, F.; Schiavo, F.

    2004-01-01

    The pressurized light water cooled, medium power (1000 MWt) IRIS (International Reactor Innovative and Secure) has been under development for four years by an international consortium of over 21 organizations from ten countries. The plant conceptual design was completed in 2001 and the preliminary design is nearing completion. The pre-application licensing process with NRC started in October, 2002 and IRIS is one of the designs considered by US utilities as part of the ESP (Early Site Permit) process. In this paper the development of an adequate modeling and simulation tool for Dynamics and Control tasks is presented. The key features of the developed simulator are: a) Modularity: the system model is built by connecting the models of its components, which are written independently of their boundary conditions; b) Openness: the code of each component model is clearly readable and close to the original equations and easily customised by the experienced user; c) Efficiency: the simulation code is fast; d) Tool support: the simulation tool is based on reliable, tested and well-documented software. To achieve these objectives, the Modelica language was used as a basis for the development of the simulator. The Modelica language is the results of recent advances in the field of object-oriented, multi-physics, dynamic system modelling. The language definition is open-source and it has already been successfully adopted in several industrial fields. To provide the required capabilities for the analysis, specific models for nuclear reactor components have been developed, to be applied for the dynamic simulation of the IRIS integral reactor, albeit keeping general validity for PWR plants. The following Modelica models have been written to satisfy the IRIS modelling requirements and are presented in this paper: neutronics point kinetic, fuel heat transfer, control rods model, including the innovative internal drive mechanism type, and a once-through type steam generator, thus

  18. Dynamic Response and Simulations of Nanoparticle-Enhanced Composites

    National Research Council Canada - National Science Library

    Mantena, P. R; Al-Ostaz, Ahmed; Cheng, Alexander H

    2007-01-01

    ...) molecular dynamics simulations of nanoparticle-enhanced composites and fly- ash based foams that are being considered for the future generation naval structures or retrofitting of existing ones...

  19. Simulating CubeSat Structure Deployment Dynamics, Phase I

    Data.gov (United States)

    National Aeronautics and Space Administration — There is high value in simulating the nonlinear dynamics of stowing, deploying, and performance of deployable space structures, especially given the profound...

  20. An Evaluative Review of Simulated Dynamic Smart 3d Objects

    Science.gov (United States)

    Romeijn, H.; Sheth, F.; Pettit, C. J.

    2012-07-01

    Three-dimensional (3D) modelling of plants can be an asset for creating agricultural based visualisation products. The continuum of 3D plants models ranges from static to dynamic objects, also known as smart 3D objects. There is an increasing requirement for smarter simulated 3D objects that are attributed mathematically and/or from biological inputs. A systematic approach to plant simulation offers significant advantages to applications in agricultural research, particularly in simulating plant behaviour and the influences of external environmental factors. This approach of 3D plant object visualisation is primarily evident from the visualisation of plants using photographed billboarded images, to more advanced procedural models that come closer to simulating realistic virtual plants. However, few programs model physical reactions of plants to external factors and even fewer are able to grow plants based on mathematical and/or biological parameters. In this paper, we undertake an evaluation of plant-based object simulation programs currently available, with a focus upon the components and techniques involved in producing these objects. Through an analytical review process we consider the strengths and weaknesses of several program packages, the features and use of these programs and the possible opportunities in deploying these for creating smart 3D plant-based objects to support agricultural research and natural resource management. In creating smart 3D objects the model needs to be informed by both plant physiology and phenology. Expert knowledge will frame the parameters and procedures that will attribute the object and allow the simulation of dynamic virtual plants. Ultimately, biologically smart 3D virtual plants that react to changes within an environment could be an effective medium to visually represent landscapes and communicate land management scenarios and practices to planners and decision-makers.

  1. Molecular Dynamics Simulations for Resolving Scaling Laws of Polyethylene Melts

    Directory of Open Access Journals (Sweden)

    Kazuaki Z. Takahashi

    2017-01-01

    Full Text Available Long-timescale molecular dynamics simulations were performed to estimate the actual physical nature of a united-atom model of polyethylene (PE. Several scaling laws for representative polymer properties are compared to theoretical predictions. Internal structure results indicate a clear departure from theoretical predictions that assume ideal chain statics. Chain motion deviates from predictions that assume ideal motion of short chains. With regard to linear viscoelasticity, the presence or absence of entanglements strongly affects the duration of the theoretical behavior. Overall, the results indicate that Gaussian statics and dynamics are not necessarily established for real atomistic models of PE. Moreover, the actual physical nature should be carefully considered when using atomistic models for applications that expect typical polymer behaviors.

  2. Motion Tree Delineates Hierarchical Structure of Protein Dynamics Observed in Molecular Dynamics Simulation.

    Directory of Open Access Journals (Sweden)

    Kei Moritsugu

    Full Text Available Molecular dynamics (MD simulations of proteins provide important information to understand their functional mechanisms, which are, however, likely to be hidden behind their complicated motions with a wide range of spatial and temporal scales. A straightforward and intuitive analysis of protein dynamics observed in MD simulation trajectories is therefore of growing significance with the large increase in both the simulation time and system size. In this study, we propose a novel description of protein motions based on the hierarchical clustering of fluctuations in the inter-atomic distances calculated from an MD trajectory, which constructs a single tree diagram, named a "Motion Tree", to determine a set of rigid-domain pairs hierarchically along with associated inter-domain fluctuations. The method was first applied to the MD trajectory of substrate-free adenylate kinase to clarify the usefulness of the Motion Tree, which illustrated a clear-cut dynamics picture of the inter-domain motions involving the ATP/AMP lid and the core domain together with the associated amplitudes and correlations. The comparison of two Motion Trees calculated from MD simulations of ligand-free and -bound glutamine binding proteins clarified changes in inherent dynamics upon ligand binding appeared in both large domains and a small loop that stabilized ligand molecule. Another application to a huge protein, a multidrug ATP binding cassette (ABC transporter, captured significant increases of fluctuations upon binding a drug molecule observed in both large scale inter-subunit motions and a motion localized at a transmembrane helix, which may be a trigger to the subsequent structural change from inward-open to outward-open states to transport the drug molecule. These applications demonstrated the capabilities of Motion Trees to provide an at-a-glance view of various sizes of functional motions inherent in the complicated MD trajectory.

  3. 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).

  4. Simulations, serious games and their applications

    CERN Document Server

    Goei, Sui

    2014-01-01

    This book presents the state of the art technology in Serious Games which is driven extensive by applications and research in simulation. The topics in this book include: (1) Fashion simulation; (2) Chinese calligraphy ink diffusion simulation; (3) Rehabilitation (4) Long vehicle turning simulation; (5) Marine traffic conflict control; (6) CNC simulation; (7) Special needs education. The book also addresses the fundamental issues in Simulation and Serious Games such as rapid collision detection, game engines or game development platforms. The target audience for this book includes scientists, engineers and practitioners involved in the field of Serious Games and Simulation. The major part of this book comprises of papers presented at the 2012 Asia-Europe Workshop on Serious Games and Simulation held in Nanyang Technological University, Singapore (May 9, 2012).  All the contributions have been peer reviewed and by scientific committee members with report about quality, content and originality.

  5. 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)

  6. Coding considerations for standalone molecular dynamics simulations of atomistic structures

    Science.gov (United States)

    Ocaya, R. O.; Terblans, J. J.

    2017-10-01

    The laws of Newtonian mechanics allow ab-initio molecular dynamics to model and simulate particle trajectories in material science by defining a differentiable potential function. This paper discusses some considerations for the coding of ab-initio programs for simulation on a standalone computer and illustrates the approach by C language codes in the context of embedded metallic atoms in the face-centred cubic structure. The algorithms use velocity-time integration to determine particle parameter evolution for up to several thousands of particles in a thermodynamical ensemble. Such functions are reusable and can be placed in a redistributable header library file. While there are both commercial and free packages available, their heuristic nature prevents dissection. In addition, developing own codes has the obvious advantage of teaching techniques applicable to new problems.

  7. THE DYNAMICS OF A DISTRIBUTION SYSTEM SIMULATED ON A SPREADSHEET

    Directory of Open Access Journals (Sweden)

    R. Reinecke

    2012-01-01

    Full Text Available

    ENGLISH ABSTRACT: The dynamics of a typical production-distribution system, namely from manufacturer to distributors to retailers has been simulated with the aid of Lotus 123 on a personal computer. The original simulation program DYNAr10 was run on an IBM 1620 mainframe computer but we successfully converted it to run on a personal computer using LOTUS 123.
    This paper deals with problems encountered in using the present MS-DOS limited PC machines to run application programmes written for earlier mainframe machines. It is also shown that results very comparable with those obtained on mainframe machines can be generated on a simple PC.

    AFRIKAANSE OPSOMMING: Hierdie referaat beskryf die ervaring van magisterstudente met die omskakeling van die simulasieprogram DYNAMO vir die ondersoek van die dinamika van industriele stelsels van hoofraamrekenaar na 'n persoonlike rekenaar.

  8. Generation of diurnal variation for influent data for dynamic simulation.

    Science.gov (United States)

    Langergraber, G; Alex, J; Weissenbacher, N; Woerner, D; Ahnert, M; Frehmann, T; Halft, N; Hobus, I; Plattes, M; Spering, V; Winkler, S

    2008-01-01

    When using dynamic simulation for fine tuning of the design of activated sludge (AS) plants diurnal variations of influent data are required. For this application usually only data from the design process and no measured data are available. In this paper a simple method to generate diurnal variations of wastewater flow and concentrations is described. The aim is to generate realistic influent data in terms of flow, concentrations and TKN/COD ratios and not to predict the influent of the AS plant in detail. The work has been prepared within the framework of HSG-Sim (Hochschulgruppe Simulation, http://www.hsgsim.org), a group of researchers from Germany, Austria, Luxembourg, Poland, the Netherlands and Switzerland. (c) IWA Publishing 2008.

  9. Numerical simulation in material science: principles and applications

    International Nuclear Information System (INIS)

    Ruste, Jacky

    2006-06-01

    The objective is here to describe the main simulation techniques currently used in material science. After a presentation of the concepts of modelling and simulation, of their objectives and uses, of the issue of simulation scale, and of means of numeric simulation, the author addresses simulations performed at a nano-scopic scale: 'ab-initio' methods, molecular dynamics, examples of applications of ab-initio methods to energy issues or to the study of surface properties of nano-materials. The next chapter addresses various Monte Carlo methods (Metropolis, atomic kinetics, objects kinetics, transport with the simulation of particle trajectories, generation of random numbers). The next parts address simulations performed at a mesoscopic scale (simulation and microstructure, phase field methods, dynamics of discrete dislocations, homogeneous chemical kinetics) and at a macroscopic scale (medium discretization with the notion of mesh, simulation of structure mechanics and of fluid behaviour). The issues of code coupling and scale coupling are then discussed. The last part proposes an overview of virtual metallurgy and modelling of industrial processes (welding, vacuum arc re-fusion, rolling, forming)

  10. Machine learning molecular dynamics for the simulation of infrared spectra.

    Science.gov (United States)

    Gastegger, Michael; Behler, Jörg; Marquetand, Philipp

    2017-10-01

    Machine learning has emerged as an invaluable tool in many research areas. In the present work, we harness this power to predict highly accurate molecular infrared spectra with unprecedented computational efficiency. To account for vibrational anharmonic and dynamical effects - typically neglected by conventional quantum chemistry approaches - we base our machine learning strategy on ab initio molecular dynamics simulations. While these simulations are usually extremely time consuming even for small molecules, we overcome these limitations by leveraging the power of a variety of machine learning techniques, not only accelerating simulations by several orders of magnitude, but also greatly extending the size of systems that can be treated. To this end, we develop a molecular dipole moment model based on environment dependent neural network charges and combine it with the neural network potential approach of Behler and Parrinello. Contrary to the prevalent big data philosophy, we are able to obtain very accurate machine learning models for the prediction of infrared spectra based on only a few hundreds of electronic structure reference points. This is made possible through the use of molecular forces during neural network potential training and the introduction of a fully automated sampling scheme. We demonstrate the power of our machine learning approach by applying it to model the infrared spectra of a methanol molecule, n -alkanes containing up to 200 atoms and the protonated alanine tripeptide, which at the same time represents the first application of machine learning techniques to simulate the dynamics of a peptide. In all of these case studies we find an excellent agreement between the infrared spectra predicted via machine learning models and the respective theoretical and experimental spectra.

  11. Molecular dynamics simulations of solutions at constant chemical potential

    Science.gov (United States)

    Perego, C.; Salvalaglio, M.; Parrinello, M.

    2015-04-01

    Molecular dynamics studies of chemical processes in solution are of great value in a wide spectrum of applications, which range from nano-technology to pharmaceutical chemistry. However, these calculations are affected by severe finite-size effects, such as the solution being depleted as the chemical process proceeds, which influence the outcome of the simulations. To overcome these limitations, one must allow the system to exchange molecules with a macroscopic reservoir, thus sampling a grand-canonical ensemble. Despite the fact that different remedies have been proposed, this still represents a key challenge in molecular simulations. In the present work, we propose the Constant Chemical Potential Molecular Dynamics (CμMD) method, which introduces an external force that controls the environment of the chemical process of interest. This external force, drawing molecules from a finite reservoir, maintains the chemical potential constant in the region where the process takes place. We have applied the CμMD method to the paradigmatic case of urea crystallization in aqueous solution. As a result, we have been able to study crystal growth dynamics under constant supersaturation conditions and to extract growth rates and free-energy barriers.

  12. Application of the IPEBS method to dynamic contingency analysis

    Energy Technology Data Exchange (ETDEWEB)

    Martins, A C.B. [FURNAS, Rio de Janeiro, RJ (Brazil); Pedroso, A S [Centro de Pesquisas de Energia Eletrica (CEPEL), Rio de Janeiro, RJ (Brazil)

    1994-12-31

    Dynamic contingency analysis is certainly a demanding task in the context of dynamic performance evaluation. This paper presents the results of a test for checking the contingency screening capability of the IPEBS method. A brazilian 1100-bus, 112-gen system was used in the test; the ranking of the contingencies based on critical clearing times obtained with IPEBS, was compared with the ranking derived from detailed time-domain simulation. The results of this comparison encourages us to recommended the use of the method in industry applications, in a complementary basis to the current method of time domain simulation. (author) 5 refs., 1 fig., 2 tabs.

  13. Building a dynamic code to simulate new reactor concepts

    International Nuclear Information System (INIS)

    Catsaros, N.; Gaveau, B.; Jaekel, M.-T.; Maillard, J.; Maurel, G.; Savva, P.; Silva, J.; Varvayanni, M.

    2012-01-01

    Highlights: ► We develop a stochastic neutronic code based on an existing High Energy Physics code. ► The code simulates innovative reactor designs including Accelerator Driven Systems. ► Core materials evolution will be dynamically simulated, including fuel burnup. ► Continuous feedback between the main inter-related parameters will be established. ► A description of the current research development and achievements is also given. - Abstract: Innovative nuclear reactor designs have been proposed, such as the Accelerator Driven Systems (ADSs), the “candle” reactors, etc. These reactor designs introduce computational nuclear technology problems the solution of which necessitates a new, global and dynamic computational approach of the system. A continuous feedback procedure must be established between the main inter-related parameters of the system such as the chemical, physical and isotopic composition of the core, the neutron flux distribution and the temperature field. Furthermore, as far as ADSs are concerned, the ability of the computational tool to simulate the nuclear cascade created from the interaction of accelerated protons with the spallation target as well as the produced neutrons, is also required. The new Monte Carlo code ANET (Advanced Neutronics with Evolution and Thermal hydraulic feedback) is being developed based on the GEANT3 High Energy Physics code, aiming to progressively satisfy all the above requirements. A description of the capabilities and methodologies implemented in the present version of ANET is given here, together with some illustrative applications of the code.

  14. On the Theory of Nonlinear Dynamics and its Applications in Vehicle Systems Dynamics

    DEFF Research Database (Denmark)

    True, Hans

    1999-01-01

    We present a brief outline of nonlinear dynamics and its applications to vehicle systems dynamics problems. The concept of a phase space is introduced in order to illustrate the dynamics of nonlinear systems in a way that is easy to perceive. Various equilibrium states are defined...... of nonlinear dynamics in vehicle simulations is discussed, and it is argued that it is necessary to know the equilibrium states of the full nonlinear system before the simulation calculations are performed......., and the important case of multiple equilibrium states and their dependence on a parameter is discussed. It is argued that the analysis of nonlinear dynamic problems always should start with an analysis of the equilibrium states of the full nonlinear problem whereby great care must be taken in the choice...

  15. Dynamic stack testing and HiL simulation

    Energy Technology Data Exchange (ETDEWEB)

    Randolf, G. [GRandalytics, Honolulu, HI (United States)

    2009-07-01

    The applications for fuel cell and stack deployment have changed rapidly over the years, from stationary backup supplies to highly dynamic automotive power systems. As a result, testing must keep up in order to ensure mature products of high quality. A new breed of stack test stations has been designed, based on a newly developed single cell, high dynamic hardware-in-the-loop (HiL) simulator in order to meet the growing demand of realistic fuel cell testing scenarios for aviation and automotive industries. The paper described and illustrated the test station architecture and outline of communication nodes. The paper also described the voltage monitor and presented schematics of voltage monitoring modules. The basic requirements of the architecture that were presented included low latency; flexible communication with simulation targets and other data input/output nodes; scalability to various stack sizes; and, safety and reliability. It was concluded that first tests with the voltage monitoring system not only confirmed the design, high throughput and signal quality, but also suggested another application, namely a stack impedance spectrometer for each individual cell. 1 ref., 3 figs.

  16. Visualizing functional motions of membrane transporters with molecular dynamics simulations.

    Science.gov (United States)

    Shaikh, Saher A; Li, Jing; Enkavi, Giray; Wen, Po-Chao; Huang, Zhijian; Tajkhorshid, Emad

    2013-01-29

    Computational modeling and molecular simulation techniques have become an integral part of modern molecular research. Various areas of molecular sciences continue to benefit from, indeed rely on, the unparalleled spatial and temporal resolutions offered by these technologies, to provide a more complete picture of the molecular problems at hand. Because of the continuous development of more efficient algorithms harvesting ever-expanding computational resources, and the emergence of more advanced and novel theories and methodologies, the scope of computational studies has expanded significantly over the past decade, now including much larger molecular systems and far more complex molecular phenomena. Among the various computer modeling techniques, the application of molecular dynamics (MD) simulation and related techniques has particularly drawn attention in biomolecular research, because of the ability of the method to describe the dynamical nature of the molecular systems and thereby to provide a more realistic representation, which is often needed for understanding fundamental molecular properties. The method has proven to be remarkably successful in capturing molecular events and structural transitions highly relevant to the function and/or physicochemical properties of biomolecular systems. Herein, after a brief introduction to the method of MD, we use a number of membrane transport proteins studied in our laboratory as examples to showcase the scope and applicability of the method and its power in characterizing molecular motions of various magnitudes and time scales that are involved in the function of this important class of membrane proteins.

  17. Isolated and Dynamical Horizons and Their Applications

    Directory of Open Access Journals (Sweden)

    Ashtekar Abhay

    2004-12-01

    Full Text Available Over the past three decades, black holes have played an important role in quantum gravity, mathematical physics, numerical relativity and gravitational wave phenomenology. However, conceptual settings and mathematical models used to discuss them have varied considerably from one area to another. Over the last five years a new, quasi-local framework was introduced to analyze diverse facets of black holes in a unified manner. In this framework, evolving black holes are modelled by dynamical horizons and black holes in equilibrium by isolated horizons. We review basic properties of these horizons and summarize applications to mathematical physics, numerical relativity, and quantum gravity. This paradigm has led to significant generalizations of several results in black hole physics. Specifically, it has introduced a more physical setting for black hole thermodynamics and for black hole entropy calculations in quantum gravity, suggested a phenomenological model for hairy black holes, provided novel techniques to extract physics from numerical simulations, and led to new laws governing the dynamics of black holes in exact general relativity.

  18. Simulation of burning plasma dynamics in ITER

    International Nuclear Information System (INIS)

    Wang, J.F.; Amano, T.; Ogawa, Y.; Inoue, N.

    1996-02-01

    Dynamics of burning plasma for various transient situations in ITER plasma has been simulated with a 1.5-dimensional up-down asymmetry Tokamak Transport Simulation Code (TTSC). We have mainly paid attention to intrinsic plasma transport processes such as the confinement improvement and the change of plasma profiles. It is shown that a large excursion of the fusion power takes place with a small improvement of the plasma confinement; e.g., an increase of the global energy confinement by a factor of 1.22 yields the fusion power excursion of ∼ 30% within a few seconds. Any feedback control of fueling D-T gas is difficult to respond to this short time scale of fusion power transient. The effect of the plasma profile on the fusion power excursion has been studied, by changing the particle transport denoted by the inward pinch parameter C V . It is found that the fusion power excursion is mild and slow, and the feedback control is quite effective in suppressing the fusion power excursion and in shortening the duration time of power transient in this case. The change in the pumping efficiency has also been studied and a large excursion of the fusion power has not been observed, because of the decrease in the fuel density itself in the case of the increase in the pumping efficiency, and the helium ash accumulation in the case of the decrease in the pumping efficiency. Finally it is shown that the MHD sawteeth activity leads to the fusion power fluctuation of ± 20%, although it is helpful for the helium ash exhaust. (author)

  19. A Dynamic Remote Sensing Data-Driven Approach for Oil Spill Simulation in the Sea

    Directory of Open Access Journals (Sweden)

    Jining Yan

    2015-05-01

    Full Text Available In view of the fact that oil spill remote sensing could only generate the oil slick information at a specific time and that traditional oil spill simulation models were not designed to deal with dynamic conditions, a dynamic data-driven application system (DDDAS was introduced. The DDDAS entails both the ability to incorporate additional data into an executing application and, in reverse, the ability of applications to dynamically steer the measurement process. Based on the DDDAS, combing a remote sensor system that detects oil spills with a numerical simulation, an integrated data processing, analysis, forecasting and emergency response system was established. Once an oil spill accident occurs, the DDDAS-based oil spill model receives information about the oil slick extracted from the dynamic remote sensor data in the simulation. Through comparison, information fusion and feedback updates, continuous and more precise oil spill simulation results can be obtained. Then, the simulation results can provide help for disaster control and clean-up. The Penglai, Xingang and Suizhong oil spill results showed our simulation model could increase the prediction accuracy and reduce the error caused by empirical parameters in existing simulation systems. Therefore, the DDDAS-based detection and simulation system can effectively improve oil spill simulation and diffusion forecasting, as well as provide decision-making information and technical support for emergency responses to oil spills.

  20. Computer simulation of dynamic processes on accelerators

    International Nuclear Information System (INIS)

    Kol'ga, V.V.

    1979-01-01

    The problems of computer numerical investigation of motion of accelerated particles in accelerators and storages, an effect of different accelerator systems on the motion, determination of optimal characteristics of accelerated charged particle beams are considered. Various simulation representations are discussed which describe the accelerated particle dynamics, such as the enlarged particle method, the representation where a great number of discrete particle is substituted for a field of continuously distributed space charge, the method based on determination of averaged beam characteristics. The procedure is described of numerical studies involving the basic problems, viz. calculation of closed orbits, establishment of stability regions, investigation of resonance propagation determination of the phase stability region, evaluation of the space charge effect the problem of beam extraction. It is shown that most of such problems are reduced to solution of the Cauchy problem using a computer. The ballistic method which is applied to solution of the boundary value problem of beam extraction is considered. It is shown that introduction into the equation under study of additional members with the small positive regularization parameter is a general idea of the methods for regularization of noncorrect problems [ru

  1. 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.

  2. 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.

  3. System Design Description Salt Well Liquid Pumping Dynamic Simulation

    International Nuclear Information System (INIS)

    HARMSEN, R.W.

    1999-01-01

    The Salt Well Liquid (SWL) Pumping Dynamic Simulation used by the single-shell tank (SST) Interim Stabilization Project is described. A graphical dynamic simulation predicts SWL removal from 29 SSTs using an exponential function and unique time constant for each SST. Increasing quarterly efficiencies are applied to adjust the pumping rates during fiscal year 2000

  4. Non-periodic molecular dynamics simulations of coarse grained lipid bilayer in water

    DEFF Research Database (Denmark)

    Kotsalis, E. M.; Hanasaki, I.; Walther, Jens Honore

    2010-01-01

    We present a multiscale algorithm that couples coarse grained molecular dynamics (CGMD) with continuum solver. The coupling requires the imposition of non-periodic boundary conditions on the coarse grained Molecular Dynamics which, when not properly enforced, may result in spurious fluctuations o...... in simulating more complex systems by performing a non-periodic Molecular Dynamics simulation of a DPPC lipid in liquid coarse grained water.......We present a multiscale algorithm that couples coarse grained molecular dynamics (CGMD) with continuum solver. The coupling requires the imposition of non-periodic boundary conditions on the coarse grained Molecular Dynamics which, when not properly enforced, may result in spurious fluctuations...... of the material properties of the system represented by CGMD. In this paper we extend a control algorithm originally developed for atomistic simulations [3], to conduct simulations involving coarse grained water molecules without periodic boundary conditions. We demonstrate the applicability of our method...

  5. An Iterative Algorithm to Determine the Dynamic User Equilibrium in a Traffic Simulation Model

    Science.gov (United States)

    Gawron, C.

    An iterative algorithm to determine the dynamic user equilibrium with respect to link costs defined by a traffic simulation model is presented. Each driver's route choice is modeled by a discrete probability distribution which is used to select a route in the simulation. After each simulation run, the probability distribution is adapted to minimize the travel costs. Although the algorithm does not depend on the simulation model, a queuing model is used for performance reasons. The stability of the algorithm is analyzed for a simple example network. As an application example, a dynamic version of Braess's paradox is studied.

  6. Dynamic programming models and applications

    CERN Document Server

    Denardo, Eric V

    2003-01-01

    Introduction to sequential decision processes covers use of dynamic programming in studying models of resource allocation, methods for approximating solutions of control problems in continuous time, production control, more. 1982 edition.

  7. Development and demonstration of a validation methodology for vehicle lateral dynamics simulation models

    Energy Technology Data Exchange (ETDEWEB)

    Kutluay, Emir

    2013-02-01

    In this thesis a validation methodology to be used in the assessment of the vehicle dynamics simulation models is presented. Simulation of vehicle dynamics is used to estimate the dynamic responses of existing or proposed vehicles and has a wide array of applications in the development of vehicle technologies. Although simulation environments, measurement tools and mathematical theories on vehicle dynamics are well established, the methodical link between the experimental test data and validity analysis of the simulation model is still lacking. The developed validation paradigm has a top-down approach to the problem. It is ascertained that vehicle dynamics simulation models can only be validated using test maneuvers although they are aimed for real world maneuvers. Test maneuvers are determined according to the requirements of the real event at the start of the model development project and data handling techniques, validation metrics and criteria are declared for each of the selected maneuvers. If the simulation results satisfy these criteria, then the simulation is deemed ''not invalid''. If the simulation model fails to meet the criteria, the model is deemed invalid, and model iteration should be performed. The results are analyzed to determine if the results indicate a modeling error or a modeling inadequacy; and if a conditional validity in terms of system variables can be defined. Three test cases are used to demonstrate the application of the methodology. The developed methodology successfully identified the shortcomings of the tested simulation model, and defined the limits of application. The tested simulation model is found to be acceptable but valid only in a certain dynamical range. Several insights for the deficiencies of the model are reported in the analysis but the iteration step of the methodology is not demonstrated. Utilizing the proposed methodology will help to achieve more time and cost efficient simulation projects with

  8. Dual Quaternion Variational Integrator for Rigid Body Dynamic Simulation

    OpenAIRE

    Xu, Jiafeng; Halse, Karl Henning

    2016-01-01

    In rigid body dynamic simulations, often the algorithm is required to deal with general situations where both reference point and inertia matrix are arbitrarily de- fined. We introduce a novel Lie group variational integrator using dual quaternion for simulating rigid body dynamics in all six degrees of freedom. Dual quaternion is used to represent rigid body kinematics and one-step Lie group method is used to derive dynamic equations. The combination of these two becomes the first Lie group ...

  9. A note on simulation and dynamical hierarchies

    Energy Technology Data Exchange (ETDEWEB)

    Rasmussen, S.; Barrett, C.L. [Los Alamos National Lab., NM (United States)]|[Santa Fe Institute, Sante Fe, NM (United States); Baas, N.A. [Trondheim Univ. (Norway). Dept. of Mathematical Sciences; Olesen, M.W. [Los Alamos National Lab., NM (United States)

    1996-02-22

    This paper summarizes some of the problems associated with the generation of higher order emergent structures in formal dynamical systems as well as some of the formal properties of dynamical systems capable of generating higher order structures.

  10. Applications and Energy Consumption of Demand Controlled Ventilation Systems. Modelling, Simulation and Implementation of Modular Built Dynamical VAV Systems and Control Strategies

    Energy Technology Data Exchange (ETDEWEB)

    Soerensen, Bjoern R.

    2002-07-01

    This thesis discusses many topics of heating and ventilation. This is because the ventilation system is an integrated part of its host building. The functionality and effectiveness of the ventilation system are very much dependent on the building's architectural design, its internal materials, its occupants, its air tightness characteristics and its placement in the terrain. Although this thesis emphasizes strongly on VAV (Variable Air Volume) systems and, in particular, modelling and simulation of such systems, it touches a range of important HVAC related issues. The scope is however, limited to the field of comfort ventilation. That is because ventilation in industrial environments often is subject to separate regulations, and requires other and specialized methods of design and evaluation of ventilation performance. The main objectives have been to: (1) Develop mathematical models for VAV components and systems. (2) Evaluate existing and develop new strategies for VAV demand controlled ventilation by system simulation. (3) Investigate the potential for saving energy and the impact on indoor climate. The development of mathematical models and simulation of VAV systems are given quite much attention compared to the other topics discussed.

  11. Qualification of RETRAN for simulator applications

    International Nuclear Information System (INIS)

    Harrison, J.F.

    1988-01-01

    The use of full-scope control room replica simulators increased substantially following the accident at Three Mile Island Unit 2. The technical capability required to represent severe events has been included, in varying degrees, in most simulators purchased since the TMI-2 accident. The ability of the instructor to create a large variety of combinations of malfunctions has also greatly expanded. The nuclear industry has developed a standard which establishes the minimum functional requirements for full-scope nuclear control room simulators used for operator training. This standard, ANSI/ANS-3.5, was first issued in 1981 and was reissued in 1985. A method for performing simulator qualification with best estimate analytical data has been proposed in EPRI NP-4243, Analytic Simulator Qualification Methodology. The idea presented there is to choose a set of transients which drive the simulator into all the system conditions (dynamic states) likely to be encountered during operator training. The key observable parameters for each state are compared to analyses performed with the best estimate analytical model The closeness of the comparison determines the fidelity of the simulator. The approach described in EPRI NP-4243 has been adapted for evaluating RETRAN's capability for use in simulator qualification. RETRAN analyses which compare the RETRAN results to plant or test facility data are evaluated with respect to the simulator test matrix documented in EPRI NP-4243

  12. High tech supply chain simulation based on dynamical systems model

    NARCIS (Netherlands)

    Yuan, X.; Ashayeri, J.

    2013-01-01

    During the last 45 years, system dynamics as a continuous type of simulation has been used for simulating various problems, ranging from economic to engineering and managerial when limited (historical) information is available. Control theory is another alternative for continuous simulation that

  13. Machining dynamics fundamentals, applications and practices

    CERN Document Server

    Cheng, Kai

    2008-01-01

    Machining dynamics are vital to the performance of machine tools and machining processes in manufacturing. This book discusses the state-of-the-art applications, practices and research in machining dynamics. It presents basic theory, analysis and control methodology. It is useful for manufacturing engineers, supervisors, engineers and designers.

  14. Nanomaterials under extreme environments: A study of structural and dynamic properties using reactive molecular dynamics simulations

    Science.gov (United States)

    Shekhar, Adarsh

    Nanotechnology is becoming increasingly important with the continuing advances in experimental techniques. As researchers around the world are trying to expand the current understanding of the behavior of materials at the atomistic scale, the limited resolution of equipment, both in terms of time and space, act as roadblocks to a comprehensive study. Numerical methods, in general and molecular dynamics, in particular act as able compliment to the experiments in our quest for understanding material behavior. In this research work, large scale molecular dynamics simulations to gain insight into the mechano-chemical behavior under extreme conditions of a variety of systems with many real world applications. The body of this work is divided into three parts, each covering a particular system: 1) Aggregates of aluminum nanoparticles are good solid fuel due to high flame propagation rates. Multi-million atom molecular dynamics simulations reveal the mechanism underlying higher reaction rate in a chain of aluminum nanoparticles as compared to an isolated nanoparticle. This is due to the penetration of hot atoms from reacting nanoparticles to an adjacent, unreacted nanoparticle, which brings in external heat and initiates exothermic oxidation reactions. 2) Cavitation bubbles readily occur in fluids subjected to rapid changes in pressure. We use billion-atom reactive molecular dynamics simulations on a 163,840-processor BlueGene/P supercomputer to investigate chemical and mechanical damages caused by shock-induced collapse of nanobubbles in water near amorphous silica. Collapse of an empty nanobubble generates high-speed nanojet, resulting in the formation of a pit on the surface. The pit contains a large number of silanol groups and its volume is found to be directly proportional to the volume of the nanobubble. The gas-filled bubbles undergo partial collapse and consequently the damage on the silica surface is mitigated. 3) The structure and dynamics of water confined in

  15. Dynamic random walks theory and applications

    CERN Document Server

    Guillotin-Plantard, Nadine

    2006-01-01

    The aim of this book is to report on the progress realized in probability theory in the field of dynamic random walks and to present applications in computer science, mathematical physics and finance. Each chapter contains didactical material as well as more advanced technical sections. Few appendices will help refreshing memories (if necessary!).· New probabilistic model, new results in probability theory· Original applications in computer science· Applications in mathematical physics· Applications in finance

  16. Real time simulation method for fast breeder reactors dynamics

    International Nuclear Information System (INIS)

    Miki, Tetsushi; Mineo, Yoshiyuki; Ogino, Takamichi; Kishida, Koji; Furuichi, Kenji.

    1985-01-01

    The development of multi-purpose real time simulator models with suitable plant dynamics was made; these models can be used not only in training operators but also in designing control systems, operation sequences and many other items which must be studied for the development of new type reactors. The prototype fast breeder reactor ''Monju'' is taken as an example. Analysis is made on various factors affecting the accuracy and computer load of its dynamic simulation. A method is presented which determines the optimum number of nodes in distributed systems and time steps. The oscillations due to the numerical instability are observed in the dynamic simulation of evaporators with a small number of nodes, and a method to cancel these oscillations is proposed. It has been verified through the development of plant dynamics simulation codes that these methods can provide efficient real time dynamics models of fast breeder reactors. (author)

  17. 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 $\\tilde{H}$. $\\tilde......{E}(h)$ is employed to determine the relation with the corresponding energy, $E$ for the analytic dynamics with $h=0$ and the zero-order estimate $E_0(h)$ of the energy for discrete dynamics, appearing in the literature for MD with VA. We derive a corresponding time reversible VA algorithm for canonical dynamics...

  18. Dynamic games theory and applications

    CERN Document Server

    Haurie, Alain

    2005-01-01

    Dynamic games continue to attract strong interest from researchers interested in modeling competitive and conflict situations to study the behavior of players (decision-makers) and to predict the outcome of such situations in many areas including engineering, economics, management science, military, biology, and political science. This collection of articles by established researchers is an excellent reference covering a wide range of emerging and revisited problems in both cooperative and non-cooperative games.

  19. Automatic invariant detection in dynamic web applications

    NARCIS (Netherlands)

    Groeneveld, F.; Mesbah, A.; Van Deursen, A.

    2010-01-01

    The complexity of modern web applications increases as client-side JavaScript and dynamic DOM programming are used to offer a more interactive web experience. In this paper, we focus on improving the dependability of such applications by automatically inferring invariants from the client-side and

  20. RELAP5: Applications to high fidelity simulation

    International Nuclear Information System (INIS)

    Johnsen, G.W.; Chen, Y.S.

    1988-01-01

    RELAP5 is a pressurized water reactor system transient simulation code for use in nuclear power plant safety analysis. The latest version, MOD2, may be used to simulate and study a wide variety of abnormal events, including loss-of-coolant accidents, operational transients, and transients in which the entire secondary system must be modeled. In this paper, a basic overview of the code is given, its assessment and application illustrated, and progress toward its use as a high fidelity simulator described. 7 refs., 7 figs

  1. Molecular Dynamics Simulations of Slip on Curved Surfaces

    Directory of Open Access Journals (Sweden)

    Ross D.A.

    2016-07-01

    Full Text Available We present Molecular Dynamics (MD simulations of liquid water confined within nanoscale geometries, including slit-like and cylindrical graphitic pores. These equilibrium results are used for calculating friction coefficients, which in turn can be used to calculate slip lengths. The slip length is a material property independent of the fluid flow rate. It is therefore a better quantity for study than the fluid velocity at the wall, also known as the slip velocity. Once the slip length has been found as a function of surface curvature, it can be used to parameterise Lattice Boltzmann (LB simulations. These larger scale simulations are able to tell us about how fluid transport is affected by slip in complex geometries; not just limited to single pores. Applications include flow and transport in nano-porous engine valve deposits and gas shales. The friction coefficient is found to be a function of curvature and is higher for fluid on convex surfaces and lower for concave surfaces. Both concave and convex surfaces approach the same value of the friction coefficient, which is constant above some critical radius of curvature, here found to be 7.4 ± 2.9 nm. The constant value of the friction coefficient is 10,000 ± 600 kg m−2 s−1, which is equivalent to a slip length of approximately 67 ± 4 nm.

  2. Dynamic Simulation of a Periodic 10 K Sorption Cryocooler

    Science.gov (United States)

    Bhandari, P.; Rodriguez, J.; Bard, S.; Wade, L.

    1994-01-01

    A transient thermal simulation model has been developed to simulate the dynamic performance of a multiple-stage 10 K sorption cryocooler for spacecraft sensor cooling applications that require periodic quick-cooldown (under 2 minutes) , negligible vibration, low power consumption, and long life (5 to 10 years). The model was specifically designed to represent the Brilliant Eyes Ten-Kelvin Sorption Cryocooler Experiment (BETSCE), but it can be adapted to represent other sorption cryocooler systems as well. The model simulates the heat transfer, mass transfer, and thermodynamic processes in the cryostat and the sorbent beds for the entire refrigeration cycle, and includes the transient effects of variable hydrogen supply pressures due to expansion and overflow of hydrogen during the cooldown operation. The paper describes model limitations and simplifying assumptions, with estimates of errors induced by them, and presents comparisons of performance predictions with ground experiments. An important benefit of the model is its ability to predict performance sensitivities to variations of key design and operational parameters. The insights thus obtained are expected to lead to higher efficiencies and lower weights for future designs.

  3. Efficient graph-based dynamic load-balancing for parallel large-scale agent-based traffic simulation

    NARCIS (Netherlands)

    Xu, Y.; Cai, W.; Aydt, H.; Lees, M.; Tolk, A.; Diallo, S.Y.; Ryzhov, I.O.; Yilmaz, L.; Buckley, S.; Miller, J.A.

    2014-01-01

    One of the issues of parallelizing large-scale agent-based traffic simulations is partitioning and load-balancing. Traffic simulations are dynamic applications where the distribution of workload in the spatial domain constantly changes. Dynamic load-balancing at run-time has shown better efficiency

  4. 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.

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

    International Nuclear Information System (INIS)

    Hu, Bo; Zhang, Lian Dong; Yu, Jingjing

    2016-01-01

    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

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

    International Nuclear Information System (INIS)

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

    2003-01-01

    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)

  7. 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)

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

    DEFF Research Database (Denmark)

    Lund, Torsten; Eek, Jarle; Uski, Sanna

    2005-01-01

    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. The devi......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....... 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....

  9. International Conference on Applications in Nonlinear Dynamics

    CERN Document Server

    Longhini, Patrick; Palacios, Antonio

    2017-01-01

    This book presents collaborative research works carried out by experimentalists and theorists around the world in the field of nonlinear dynamical systems. It provides a forum for applications of nonlinear systems while solving practical problems in science and engineering. Topics include: Applied Nonlinear Optics, Sensor, Radar & Communication Signal Processing, Nano Devices, Nonlinear Biomedical Applications, Circuits & Systems, Coupled Nonlinear Oscillator, Precision Timing Devices, Networks, and other contemporary topics in the general field of Nonlinear Science. This book provides a comprehensive report of the various research projects presented at the International Conference on Applications in Nonlinear Dynamics (ICAND 2016) held in Denver, Colorado, 2016. It can be a valuable tool for scientists and engineering interested in connecting ideas and methods in nonlinear dynamics with actual design, fabrication and implementation of engineering applications or devices.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    1997-12-31

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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    1998-12-31

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

  12. Development of an application simulating radioactive sources

    International Nuclear Information System (INIS)

    Riffault, V.; Locoge, N.; Leblanc, E.; Vermeulen, M.

    2011-01-01

    This paper presents an application simulating radioactive gamma sources developed in the 'Ecole des Mines' of Douai (France). It generates raw counting data as an XML file which can then be statistically exploited to illustrate the various concepts of radioactivity (exponential decay law, isotropy of the radiation, attenuation of radiation in matter). The application, with a spread sheet for data analysis and lab procedures, has been released under free license. (authors)

  13. Fluid dynamics applications of the Illiac IV computer

    Science.gov (United States)

    Maccormack, R. W.; Stevens, K. G., Jr.

    1976-01-01

    The Illiac IV is a parallel-structure computer with computing power an order of magnitude greater than that of conventional computers. It can be used for experimental tasks in fluid dynamics which can be simulated more economically, for simulating flows that cannot be studied by experiment, and for combining computer and experimental simulations. The architecture of Illiac IV is described, and the use of its parallel operation is demonstrated on the example of its solution of the one-dimensional wave equation. For fluid dynamics problems, a special FORTRAN-like vector programming language was devised, called CFD language. Two applications are described in detail: (1) the determination of the flowfield around the space shuttle, and (2) the computation of transonic turbulent separated flow past a thick biconvex airfoil.

  14. 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

  15. Rare Event Simulation for Dynamic Fault Trees

    NARCIS (Netherlands)

    Ruijters, Enno Jozef Johannes; Reijsbergen, D.P.; de Boer, Pieter-Tjerk; Stoelinga, Mariëlle Ida Antoinette; Tonetta, Stefano; Schoitsch, Erwin; Bitsch, Friedemann

    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

  16. A Coupling Tool for Parallel Molecular Dynamics-Continuum Simulations

    KAUST Repository

    Neumann, Philipp; Tchipev, Nikola

    2012-01-01

    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

  17. Unified Nonlinear Flight Dynamics and Aeroelastic Simulator Tool, Phase I

    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...

  18. Molecular dynamics simulation of ribosome jam

    KAUST Repository

    Matsumoto, Shigenori; Takagi, Fumiko; Shimada, Takashi; Ito, Nobuyasu

    2011-01-01

    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

  19. Parallel processing for fluid dynamics applications

    International Nuclear Information System (INIS)

    Johnson, G.M.

    1989-01-01

    The impact of parallel processing on computational science and, in particular, on computational fluid dynamics is growing rapidly. In this paper, particular emphasis is given to developments which have occurred within the past two years. Parallel processing is defined and the reasons for its importance in high-performance computing are reviewed. Parallel computer architectures are classified according to the number and power of their processing units, their memory, and the nature of their connection scheme. Architectures which show promise for fluid dynamics applications are emphasized. Fluid dynamics problems are examined for parallelism inherent at the physical level. CFD algorithms and their mappings onto parallel architectures are discussed. Several example are presented to document the performance of fluid dynamics applications on present-generation parallel processing devices

  20. The Art of Molecular Dynamics Simulation (by D. C. Rapaport)

    Science.gov (United States)

    Molner, Stephen P.

    1999-02-01

    Cambridge University Press: New York, 1996. 400 pp. ISBN 0 521 44561 2. $74.95. This book describes the extremely powerful techniques of molecular dynamics simulation. The techniques involve solving the classical many-body problems in contexts relevant to the study of matter at the atomic level. The method allows the prediction of static and dynamics properties of substances directly from the underlying interactions between molecules. This is, of course, a very broad subject and the author has adopted a dual approach in that the text is partly tutorial and also contains a large number of computer programs for practical use. Rapaport has adopted the attitude of trying the simplest method first. Atoms are modeled as point particles interacting through point potentials. Molecules are represented by atoms with orientation dependent forces, or as extended structures each containing several interaction sites. The molecules may be rigid, flexible, or somewhere in between, and if there are internal degrees of freedom there will be internal forces as well. The intent of the book is not to discuss the design of molecular models, but rather to make use of existing models, and from a pedagogical viewpoint the simpler the model the better. The aim of the book is to demonstrate the general methodology of molecular dynamics simulation by example, not to review the large body of literature covering the many different kinds of models developed for specific applications. The text is partly tutorial, but also contains a large number of computer programs for practical use. This volume will serve as an introduction to the subject for beginners and as a reference manual for the more experienced practitioner. The material covers a wide range of practical methods and real applications and is organized as a series of case studies. The typical case study includes a summary of the theoretical background used for the formulation of the computational approach. That is described by either a

  1. Parallel Monte Carlo simulation of aerosol dynamics

    KAUST Repository

    Zhou, K.; He, Z.; Xiao, M.; Zhang, Z.

    2014-01-01

    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

  2. Planar multibody dynamics formulation, programming and applications

    CERN Document Server

    Nikravesh, Parviz E

    2007-01-01

    Introduction Multibody Mechanical Systems Types of Analyses Methods of Formulation Computer Programming Application Examples Unit System Remarks Preliminaries Reference Axes Scalars and Vectors Matrices Vector, Array, and Matrix Differentiation Equations and Expressions Remarks Problems Fundamentals of Kinematics A Particle Kinematics of a Rigid Body Definitions Remarks Problems Fundamentals of Dynamics Newton's Laws of Motion Dynamics of a Body Force Elements Applied Forces Reaction Force Remarks Problems Point-Coordinates: Kinematics Multipoint

  3. Port-O-Sim Object Simulation Application

    Science.gov (United States)

    Lanzi, Raymond J.

    2009-01-01

    Port-O-Sim is a software application that supports engineering modeling and simulation of launch-range systems and subsystems, as well as the vehicles that operate on them. It is flexible, distributed, object-oriented, and realtime. A scripting language is used to configure an array of simulation objects and link them together. The script is contained in a text file, but executed and controlled using a graphical user interface. A set of modules is defined, each with input variables, output variables, and settings. These engineering models can be either linked to each other or run as standalone. The settings can be modified during execution. Since 2001, this application has been used for pre-mission failure mode training for many Range Safety Scenarios. It contains range asset link analysis, develops look-angle data, supports sky-screen site selection, drives GPS (Global Positioning System) and IMU (Inertial Measurement Unit) simulators, and can support conceptual design efforts for multiple flight programs with its capacity for rapid six-degrees-of-freedom model development. Due to the assembly of various object types into one application, the application is applicable across a wide variety of launch range problem domains.

  4. Studying pressure denaturation of a protein by molecular dynamics simulations.

    Science.gov (United States)

    Sarupria, Sapna; Ghosh, Tuhin; García, Angel E; Garde, Shekhar

    2010-05-15

    Many globular proteins unfold when subjected to several kilobars of hydrostatic pressure. This "unfolding-up-on-squeezing" is counter-intuitive in that one expects mechanical compression of proteins with increasing pressure. Molecular simulations have the potential to provide fundamental understanding of pressure effects on proteins. However, the slow kinetics of unfolding, especially at high pressures, eliminates the possibility of its direct observation by molecular dynamics (MD) simulations. Motivated by experimental results-that pressure denatured states are water-swollen, and theoretical results-that water transfer into hydrophobic contacts becomes favorable with increasing pressure, we employ a water insertion method to generate unfolded states of the protein Staphylococcal Nuclease (Snase). Structural characteristics of these unfolded states-their water-swollen nature, retention of secondary structure, and overall compactness-mimic those observed in experiments. Using conformations of folded and unfolded states, we calculate their partial molar volumes in MD simulations and estimate the pressure-dependent free energy of unfolding. The volume of unfolding of Snase is negative (approximately -60 mL/mol at 1 bar) and is relatively insensitive to pressure, leading to its unfolding in the pressure range of 1500-2000 bars. Interestingly, once the protein is sufficiently water swollen, the partial molar volume of the protein appears to be insensitive to further conformational expansion or unfolding. Specifically, water-swollen structures with relatively low radii of gyration have partial molar volume that are similar to that of significantly more unfolded states. We find that the compressibility change on unfolding is negligible, consistent with experiments. We also analyze hydration shell fluctuations to comment on the hydration contributions to protein compressibility. Our study demonstrates the utility of molecular simulations in estimating volumetric properties

  5. Selection of Activities in Dynamic Business Process Simulation

    Directory of Open Access Journals (Sweden)

    Toma Rusinaitė

    2016-06-01

    Full Text Available Maintaining dynamicity of business processes is one of the core issues of today's business as it enables businesses to adapt to constantly changing environment. Upon changing the processes, it is vital to assess possible impact, which is achieved by using simulation of dynamic processes. In order to implement dynamicity in business processes, it is necessary to have an ability to change components of the process (a set of activities, a content of activity, a set of activity sequences, a set of rules, performers and resources or dynamically select them during execution. This problem attracted attention of researches over the past few years; however, there is no proposed solution, which ensures the business process (BP dynamicity. This paper proposes and specifies dynamic business process (DBP simulation model, which satisfies all of the formulated DBP requirements.

  6. 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.

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

    NARCIS (Netherlands)

    Janssen, M.A; 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

  8. 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...

  9. 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.

  10. SIAM conference on applications of dynamical systems

    Energy Technology Data Exchange (ETDEWEB)

    1992-01-01

    A conference (Oct.15--19, 1992, Snowbird, Utah; sponsored by SIAM (Society for Industrial and Applied Mathematics) Activity Group on Dynamical Systems) was held that highlighted recent developments in applied dynamical systems. The main lectures and minisymposia covered theory about chaotic motion, applications in high energy physics and heart fibrillations, turbulent motion, Henon map and attractor, integrable problems in classical physics, pattern formation in chemical reactions, etc. The conference fostered an exchange between mathematicians working on theoretical issues of modern dynamical systems and applied scientists. This two-part document contains abstracts, conference program, and an author index.

  11. Simulating the evolution of industries using a dynamic behavioural model

    OpenAIRE

    Kunc, Martin

    2004-01-01

    Investment decisions determine that not only the evolution of industries is hard to forecast with certainty but also industries may have different dynamic behaviour and evolutionary paths. In this paper we present a behavioural framework to simulate the evolution of industries. Two factors determine the dynamic behaviour of an industry: managerial decision-making and the interconnected set of resources. Managerial decision-making significantly affects the dynamic behaviour of firms. Bounded r...

  12. Computational fluid dynamics (CFD) simulation of hot air flow ...

    African Journals Online (AJOL)

    Computational Fluid Dynamics simulation of air flow distribution, air velocity and pressure field pattern as it will affect moisture transient in a cabinet tray dryer is performed using SolidWorks Flow Simulation (SWFS) 2014 SP 4.0 program. The model used for the drying process in this experiment was designed with Solid ...

  13. Molecular dynamics simulations of ballistic He penetration into W fuzz

    NARCIS (Netherlands)

    Klaver, T. P. C.; Nordlund, K.; Morgan, T. W.; Westerhof, E.; Thijsse, B. J.; van de Sanden, M. C. M.

    2016-01-01

    Results are presented of large-scale Molecular Dynamics simulations of low-energy He bombardment of W nanorods, or so-called ‘fuzz’ structures. The goal of these simulations is to see if ballistic He penetration through W fuzz offers a more realistic scenario for how He moves through fuzz layers

  14. 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...

  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...

  16. Innovative tools for real-time simulation of dynamic systems

    NARCIS (Netherlands)

    Palli, Gianluca; Carloni, Raffaella; Melchiorri, Claudio

    2008-01-01

    In this paper, we present a software architecture, based on RTAI-Linux, for the real-time simulation of dynamic systems and for the rapid prototyping of digital controllers. Our aim is to simplify the testing phase of digital controllers by providing the real-time simulation of the plant with the

  17. Molecular Dynamics Simulations of Kinetic Models for Chiral Dominance in Soft Condensed Matter

    DEFF Research Database (Denmark)

    Toxvaerd, Søren

    2001-01-01

    Molecular dynamics simulation, models for isomerization kinetics, origin of biomolecular chirality......Molecular dynamics simulation, models for isomerization kinetics, origin of biomolecular chirality...

  18. 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 ...

  19. Applications of Chaotic Dynamics in Robotics

    Directory of Open Access Journals (Sweden)

    Xizhe Zang

    2016-03-01

    Full Text Available This article presents a summary of applications of chaos and fractals in robotics. Firstly, basic concepts of deterministic chaos and fractals are discussed. Then, fundamental tools of chaos theory used for identifying and quantifying chaotic dynamics will be shared. Principal applications of chaos and fractal structures in robotics research, such as chaotic mobile robots, chaotic behaviour exhibited by mobile robots interacting with the environment, chaotic optimization algorithms, chaotic dynamics in bipedal locomotion and fractal mechanisms in modular robots will be presented. A brief survey is reported and an analysis of the reviewed publications is also presented.

  20. Numerical simulation of nonlinear dynamical systems driven by commutative noise

    International Nuclear Information System (INIS)

    Carbonell, F.; Biscay, R.J.; Jimenez, J.C.; Cruz, H. de la

    2007-01-01

    The local linearization (LL) approach has become an effective technique for the numerical integration of ordinary, random and stochastic differential equations. One of the reasons for this success is that the LL method achieves a convenient trade-off between numerical stability and computational cost. Besides, the LL method reproduces well the dynamics of nonlinear equations for which other classical methods fail. However, in the stochastic case, most of the reported works has been focused in Stochastic Differential Equations (SDE) driven by additive noise. This limits the applicability of the LL method since there is a number of interesting dynamics observed in equations with multiplicative noise. On the other hand, recent results show that commutative noise SDEs can be transformed into a random differential equation (RDE) by means of a random diffeomorfism (conjugacy). This paper takes advantages of such conjugacy property and the LL approach for defining a LL scheme for SDEs driven by commutative noise. The performance of the proposed method is illustrated by means of numerical simulations

  1. Moving interface problems and applications in fluid dynamics

    CERN Document Server

    Khoo, Boo Cheong; Lin, Ping

    2008-01-01

    This volume is a collection of research papers presented at the program on Moving Interface Problems and Applications in Fluid Dynamics, which was held between January 8 and March 31, 2007 at the Institute for Mathematical Sciences (IMS) of the National University of Singapore. The topics discussed include modeling and simulations of biological flow coupled to deformable tissue/elastic structure, shock wave and bubble dynamics and various applications including biological treatments with experimental verification, multi-medium flow or multi-phase flow and various applications including cavitation/supercavitation, detonation problems, Newtonian and non-Newtonian fluid, and many other areas. Readers can benefit from some recent research results in these areas.

  2. 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.

  3. Topology in dynamical lattice QCD simulations

    International Nuclear Information System (INIS)

    Gruber, Florian

    2012-01-01

    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.

  4. Molecular dynamics simulations of RNA motifs

    Czech Academy of Sciences Publication Activity Database

    Csaszar, K.; Špačková, Naďa; Šponer, Jiří; Leontis, N. B.

    2002-01-01

    Roč. 223, - (2002), s. 154 ISSN 0065-7727. [Annual Meeting of the American Chemistry Society /223./. 07.04.2002-11.04.2002, Orlando ] Institutional research plan: CEZ:AV0Z5004920 Keywords : molecular dynamics * RNA * hydration Subject RIV: BO - Biophysics

  5. Stochastic Rotation Dynamics simulations of wetting multi-phase flows

    Science.gov (United States)

    Hiller, Thomas; Sanchez de La Lama, Marta; Brinkmann, Martin

    2016-06-01

    Multi-color Stochastic Rotation Dynamics (SRDmc) has been introduced by Inoue et al. [1,2] as a particle based simulation method to study the flow of emulsion droplets in non-wetting microchannels. In this work, we extend the multi-color method to also account for different wetting conditions. This is achieved by assigning the color information not only to fluid particles but also to virtual wall particles that are required to enforce proper no-slip boundary conditions. To extend the scope of the original SRDmc algorithm to e.g. immiscible two-phase flow with viscosity contrast we implement an angular momentum conserving scheme (SRD+mc). We perform extensive benchmark simulations to show that a mono-phase SRDmc fluid exhibits bulk properties identical to a standard SRD fluid and that SRDmc fluids are applicable to a wide range of immiscible two-phase flows. To quantify the adhesion of a SRD+mc fluid in contact to the walls we measure the apparent contact angle from sessile droplets in mechanical equilibrium. For a further verification of our wettability implementation we compare the dewetting of a liquid film from a wetting stripe to experimental and numerical studies of interfacial morphologies on chemically structured surfaces.

  6. Implementation of force distribution analysis for molecular dynamics simulations

    Directory of Open Access Journals (Sweden)

    Seifert Christian

    2011-04-01

    Full Text Available Abstract Background The way mechanical stress is distributed inside and propagated by proteins and other biopolymers largely defines their function. Yet, determining the network of interactions propagating internal strain remains a challenge for both, experiment and theory. Based on molecular dynamics simulations, we developed force distribution analysis (FDA, a method that allows visualizing strain propagation in macromolecules. Results To be immediately applicable to a wide range of systems, FDA was implemented as an extension to Gromacs, a commonly used package for molecular simulations. The FDA code comes with an easy-to-use command line interface and can directly be applied to every system built using Gromacs. We provide an additional R-package providing functions for advanced statistical analysis and presentation of the FDA data. Conclusions Using FDA, we were able to explain the origin of mechanical robustness in immunoglobulin domains and silk fibers. By elucidating propagation of internal strain upon ligand binding, we previously also successfully revealed the functionality of a stiff allosteric protein. FDA thus has the potential to be a valuable tool in the investigation and rational design of mechanical properties in proteins and nano-materials.

  7. Stabilizing simulations of complex stochastic representations for quantum dynamical systems

    Energy Technology Data Exchange (ETDEWEB)

    Perret, C; Petersen, W P, E-mail: wpp@math.ethz.ch [Seminar for Applied Mathematics, ETH, Zurich (Switzerland)

    2011-03-04

    Path integral representations of quantum dynamics can often be formulated as stochastic differential equations (SDEs). In a series of papers, Corney and Drummond (2004 Phys. Rev. Lett. 93 260401), Deuar and Drummond (2001 Comput. Phys. Commun. 142 442-5), Drummond and Gardnier (1980 J. Phys. A: Math. Gen. 13 2353-68), Gardiner and Zoller (2004 Quantum Noise: A Handbook of Markovian and Non-Markovian Quantum Stochastic Methods with Applications to Quantum Optics (Springer Series in Synergetics) 3rd edn (Berlin: Springer)) and Gilchrist et al (1997 Phys. Rev. A 55 3014-32) and their collaborators have derived SDEs from coherent states representations for density matrices. Computationally, these SDEs are attractive because they seem simple to simulate. They can be quite unstable, however. In this paper, we consider some of the instabilities and propose a few remedies. Particularly, because the variances of the simulated paths typically grow exponentially, the processes become de-localized in relatively short times. Hence, the issues of boundary conditions and stable integration methods become important. We use the Bose-Einstein Hamiltonian as an example. Our results reveal that it is possible to significantly extend integration times and show the periodic structure of certain functionals.

  8. 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

  9. AceCloud: Molecular Dynamics Simulations in the Cloud.

    Science.gov (United States)

    Harvey, M J; De Fabritiis, G

    2015-05-26

    We present AceCloud, an on-demand service for molecular dynamics simulations. AceCloud is designed to facilitate the secure execution of large ensembles of simulations on an external cloud computing service (currently Amazon Web Services). The AceCloud client, integrated into the ACEMD molecular dynamics package, provides an easy-to-use interface that abstracts all aspects of interaction with the cloud services. This gives the user the experience that all simulations are running on their local machine, minimizing the learning curve typically associated with the transition to using high performance computing services.

  10. A dynamic simulation of the Hanford site grout facility

    International Nuclear Information System (INIS)

    Zimmerman, B.D.; Klimper, S.C.; Williamson, G.F.

    1992-01-01

    Computer-based dynamic simulation can be a powerful, low-cost tool for investigating questions concerning timing, throughput capability, and ability of engineering facilities and systems to meet established milestones. The simulation project described herein was undertaken to develop a dynamic simulation model of the Hanford site grout facility and its associated systems at the US Department of Energy's (DOE's) Hanford site in Washington State. The model allows assessment of the effects of engineering design and operation trade-offs and of variable programmatic constraints, such as regulatory review, on the ability of the grout system to meet milestones established by DOE for low-level waste disposal

  11. Dynamic Biological Functioning Important for Simulating and Stabilizing Ocean Biogeochemistry

    Science.gov (United States)

    Buchanan, P. J.; Matear, R. J.; Chase, Z.; Phipps, S. J.; Bindoff, N. L.

    2018-04-01

    The biogeochemistry of the ocean exerts a strong influence on the climate by modulating atmospheric greenhouse gases. In turn, ocean biogeochemistry depends on numerous physical and biological processes that change over space and time. Accurately simulating these processes is fundamental for accurately simulating the ocean's role within the climate. However, our simulation of these processes is often simplistic, despite a growing understanding of underlying biological dynamics. Here we explore how new parameterizations of biological processes affect simulated biogeochemical properties in a global ocean model. We combine 6 different physical realizations with 6 different biogeochemical parameterizations (36 unique ocean states). The biogeochemical parameterizations, all previously published, aim to more accurately represent the response of ocean biology to changing physical conditions. We make three major findings. First, oxygen, carbon, alkalinity, and phosphate fields are more sensitive to changes in the ocean's physical state. Only nitrate is more sensitive to changes in biological processes, and we suggest that assessment protocols for ocean biogeochemical models formally include the marine nitrogen cycle to assess their performance. Second, we show that dynamic variations in the production, remineralization, and stoichiometry of organic matter in response to changing environmental conditions benefit the simulation of ocean biogeochemistry. Third, dynamic biological functioning reduces the sensitivity of biogeochemical properties to physical change. Carbon and nitrogen inventories were 50% and 20% less sensitive to physical changes, respectively, in simulations that incorporated dynamic biological functioning. These results highlight the importance of a dynamic biology for ocean properties and climate.

  12. Approximation of quantum observables by molecular dynamics simulations

    KAUST Repository

    Sandberg, Mattias

    2016-01-01

    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.

  13. 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.

  14. 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...

  15. Dynamic simulation of steam generator failures

    Energy Technology Data Exchange (ETDEWEB)

    Meister, G [Institut fuer Nukleare Sicherheitsforschung, Kernforschungsanlage Juelich GmbH, Juelich (Germany)

    1988-07-01

    A computer program will be described which is capable to simulate severe transients in a gas heated steam generator. Such transients may arise in the safety analysis of accidents resulting from failures in the heat removal system of an HTGR power plant. Important failure modes which have to be considered are ruptures of one or more steam generator tubes leading to water or steam ejection into the primary system or anomalous operating conditions which my cause damage due to excessive thermal stress. Examples are the complete dryout as a consequence of feedwater interrupt in connection with continuing gas heating and the reflooding of the secondary channel with cold feedwater after dryout. The steam generator program which is capable to simulate accidents of this type is written as a module which can be implemented into a program system fur the simulation of the total heat rejection system. It based on an advanced mathematical model for the two phase flow taking deviations from thermal equilibrium into account. Mass, energy and momentum balances for the primary and secondary fluid and the heat diffusion equations for the heat exchanging wall form a system of coupled differential equations which is solved numerically by an algorithm which is stiffly stable and suppresses effectively oscillations of numerical origin. Results of the simulation of transients of the type mentioned above will be presented and discussed. (author)

  16. Dynamic simulation of steam generator failures

    International Nuclear Information System (INIS)

    Meister, G.

    1988-01-01

    A computer program will be described which is capable to simulate severe transients in a gas heated steam generator. Such transients may arise in the safety analysis of accidents resulting from failures in the heat removal system of an HTGR power plant. Important failure modes which have to be considered are ruptures of one or more steam generator tubes leading to water or steam ejection into the primary system or anomalous operating conditions which my cause damage due to excessive thermal stress. Examples are the complete dryout as a consequence of feedwater interrupt in connection with continuing gas heating and the reflooding of the secondary channel with cold feedwater after dryout. The steam generator program which is capable to simulate accidents of this type is written as a module which can be implemented into a program system fur the simulation of the total heat rejection system. It based on an advanced mathematical model for the two phase flow taking deviations from thermal equilibrium into account. Mass, energy and momentum balances for the primary and secondary fluid and the heat diffusion equations for the heat exchanging wall form a system of coupled differential equations which is solved numerically by an algorithm which is stiffly stable and suppresses effectively oscillations of numerical origin. Results of the simulation of transients of the type mentioned above will be presented and discussed. (author)

  17. Analytical system dynamics modeling and simulation

    CERN Document Server

    Fabien, Brian C

    2008-01-01

    This book offering a modeling technique based on Lagrange's energy method includes 125 worked examples. Using this technique enables one to model and simulate systems as diverse as a six-link, closed-loop mechanism or a transistor power amplifier.

  18. Dynamic Interactions for Network Visualization and Simulation

    Science.gov (United States)

    2009-03-01

    projects.htm, Site accessed January 5, 2009. 12. John S. Weir, Major, USAF, Mediated User-Simulator Interactive Command with Visualization ( MUSIC -V). Master’s...Computing Sciences in Colleges, December 2005). 14. Enrique Campos -Nanez, “nscript user manual,” Department of System Engineer- ing University of

  19. Symposium on computational fluid dynamics: technology and applications

    International Nuclear Information System (INIS)

    1988-01-01

    A symposium on the technology and applications of computational fluid dynamics (CFD) was held in Pretoria from 21-23 Nov 1988. The following aspects were covered: multilevel adaptive methods and multigrid solvers in CFD, a symbolic processing approach to CFD, interplay between CFD and analytical approximations, CFD on a transfer array, the application of CFD in high speed aerodynamics, numerical simulation of laminar blood flow, two-phase flow modelling in nuclear accident analysis, and the finite difference scheme for the numerical solution of fluid flow

  20. 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).

  1. Application of Nuclear Application Programs to APR1400 Simulator

    International Nuclear Information System (INIS)

    Hwang, Do Hyun; Lee, Myeong Soo; Hong, Jin Hyuk

    2012-01-01

    Advanced Power Reactor 1400MWe (APR1400) simulator has been developed and installed at Kori Training Center for operators of ShinKori no.3, 4 nuclear power plant by Korea Hydro and Nuclear Power,s Central Research Institute (KHNP CRI). NAPS (Nuclear Application Programs) is a computerbased system which provides operators with past and real-time information for monitoring and controlling NSSS (Nuclear Steam Supply System), BOP (Balance Of Plant) and Electric system. NAPS consists of several programs such as COLSS (Core Operating Limit Supervisory System), SPADES+ (Safety Parameter Display and Evaluation System), CEA (Control Element Assembly) Application Program, and so on. Each program makes calculations based on its own algorithm and provides information available for operation. In order to use NAPS programs with a simulator even though they are being used in a real plant, they should be modified to add several simulation functions such as reset, snap, run/freeze and backtrack required by ANSI/ANS-3.5 to the original NAPS functionality. On top of that, interfacing programs should be developed for the data communication between respective NAPS programs and simulator sever. The purpose of this paper is to provide the overall architecture of the communication system between NAPS and simulator model, and to describe the method to apply NAPS to APR1400 simulator

  2. 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...... for the limit of stability h ⩽ 2/ω. Simulations of the Lennard-Jones system and the viscous Kob-Andersen system show that one can use the limit of stability of the shadow energy or the stability criterion for a harmonic mode on the spectrum of instantaneous frequencies to determine the limit of stability of MD...

  3. Molecular dynamics simulation of a chemical reaction

    International Nuclear Information System (INIS)

    Gorecki, J.; Gryko, J.

    1988-06-01

    Molecular dynamics is used to study the chemical reaction A+A→B+B. It is shown that the reaction rate constant follows the Arrhenius law both for Lennard-Jones and hard sphere interaction potentials between substrate particles. A. For the denser systems the reaction rate is proportional to the value of the radial distribution function at the contact point of two hard spheres. 10 refs, 4 figs

  4. Review of Dynamic Modeling and Simulation of Large Scale Belt Conveyor System

    Science.gov (United States)

    He, Qing; Li, Hong

    Belt conveyor is one of the most important devices to transport bulk-solid material for long distance. Dynamic analysis is the key to decide whether the design is rational in technique, safe and reliable in running, feasible in economy. It is very important to study dynamic properties, improve efficiency and productivity, guarantee conveyor safe, reliable and stable running. The dynamic researches and applications of large scale belt conveyor are discussed. The main research topics, the state-of-the-art of dynamic researches on belt conveyor are analyzed. The main future works focus on dynamic analysis, modeling and simulation of main components and whole system, nonlinear modeling, simulation and vibration analysis of large scale conveyor system.

  5. Rupture Dynamics and Seismic Radiation on Rough Faults for Simulation-Based PSHA

    Science.gov (United States)

    Mai, P. M.; Galis, M.; Thingbaijam, K. K. S.; Vyas, J. C.; Dunham, E. M.

    2017-12-01

    Simulation-based ground-motion predictions may augment PSHA studies in data-poor regions or provide additional shaking estimations, incl. seismic waveforms, for critical facilities. Validation and calibration of such simulation approaches, based on observations and GMPE's, is important for engineering applications, while seismologists push to include the precise physics of the earthquake rupture process and seismic wave propagation in 3D heterogeneous Earth. Geological faults comprise both large-scale segmentation and small-scale roughness that determine the dynamics of the earthquake rupture process and its radiated seismic wavefield. We investigate how different parameterizations of fractal fault roughness affect the rupture evolution and resulting near-fault ground motions. Rupture incoherence induced by fault roughness generates realistic ω-2 decay for high-frequency displacement amplitude spectra. Waveform characteristics and GMPE-based comparisons corroborate that these rough-fault rupture simulations generate realistic synthetic seismogram for subsequent engineering application. Since dynamic rupture simulations are computationally expensive, we develop kinematic approximations that emulate the observed dynamics. Simplifying the rough-fault geometry, we find that perturbations in local moment tensor orientation are important, while perturbations in local source location are not. Thus, a planar fault can be assumed if the local strike, dip, and rake are maintained. The dynamic rake angle variations are anti-correlated with local dip angles. Based on a dynamically consistent Yoffe source-time function, we show that the seismic wavefield of the approximated kinematic rupture well reproduces the seismic radiation of the full dynamic source process. Our findings provide an innovative pseudo-dynamic source characterization that captures fault roughness effects on rupture dynamics. Including the correlations between kinematic source parameters, we present a new

  6. Development of radiation risk assessment simulator using system dynamics methodology

    International Nuclear Information System (INIS)

    Kang, Kyung Min; Jae, Moosung

    2008-01-01

    The potential magnitudes of radionuclide releases under severe accident loadings and offsite consequences as well as the overall risk (the product of accident frequencies and consequences) are analyzed and evaluated quantitatively in this study. The system dynamics methodology has been applied to predict the time-dependent behaviors such as feedback and dependency as well as to model uncertain behavior of complex physical system. It is used to construct the transfer mechanisms of time dependent radioactivity concentration and to evaluate them. Dynamic variations of radio activities are simulated by considering several effects such as deposition, weathering, washout, re-suspension, root uptake, translocation, leaching, senescence, intake, and excretion of soil. The time-dependent radio-ecological model applicable to Korean specific environment has been developed in order to assess the radiological consequences following the short-term deposition of radio-nuclides during severe accidents nuclear power plant. An ingestion food chain model can estimate time dependent radioactivity concentrations in foodstuffs. And it is also shown that the system dynamics approach is useful for analyzing the phenomenon of the complex system as well as the behavior of structure values with respect to time. The output of this model (Bq ingested per Bq m - 2 deposited) may be multiplied by the deposition and a dose conversion factor (Gy Bq -1 ) to yield organ-specific doses. The model may be run deterministically to yield a single estimate or stochastic distributions by 'Monte-Carlo' calculation that reflects uncertainty of parameter and model uncertainties. The results of this study may contribute to identifying the relative importance of various parameters occurred in consequence analysis, as well as to assessing risk reduction effects in accident management. (author)

  7. Classical molecular dynamics simulation of electronically non-adiabatic processes.

    Science.gov (United States)

    Miller, William H; Cotton, Stephen J

    2016-12-22

    Both classical and quantum mechanics (as well as hybrids thereof, i.e., semiclassical approaches) find widespread use in simulating dynamical processes in molecular systems. For large chemical systems, however, which involve potential energy surfaces (PES) of general/arbitrary form, it is usually the case that only classical molecular dynamics (MD) approaches are feasible, and their use is thus ubiquitous nowadays, at least for chemical processes involving dynamics on a single PES (i.e., within a single Born-Oppenheimer electronic state). This paper reviews recent developments in an approach which extends standard classical MD methods to the treatment of electronically non-adiabatic processes, i.e., those that involve transitions between different electronic states. The approach treats nuclear and electronic degrees of freedom (DOF) equivalently (i.e., by classical mechanics, thereby retaining the simplicity of standard MD), and provides "quantization" of the electronic states through a symmetrical quasi-classical (SQC) windowing model. The approach is seen to be capable of treating extreme regimes of strong and weak coupling between the electronic states, as well as accurately describing coherence effects in the electronic DOF (including the de-coherence of such effects caused by coupling to the nuclear DOF). A survey of recent applications is presented to illustrate the performance of the approach. Also described is a newly developed variation on the original SQC model (found universally superior to the original) and a general extension of the SQC model to obtain the full electronic density matrix (at no additional cost/complexity).

  8. Application perspectives of simulation techniques CFD in nuclear power plants

    International Nuclear Information System (INIS)

    Galindo G, I. F.

    2013-10-01

    The scenarios simulation in nuclear power plants is usually carried out with system codes that are based on concentrated parameters networks. However situations exist in some components where the flow is predominantly 3-D, as they are the natural circulation, mixed and stratification phenomena. The simulation techniques of computational fluid dynamics (CFD) have the potential to simulate these flows numerically. The use of CFD simulations embraces many branches of the engineering and continues growing, however, in relation to its application with respect to the problems related with the safety in nuclear power plants, has a smaller development, although is accelerating quickly and is expected that in the future they play a more emphasized paper in the analyses. A main obstacle to be able to achieve a general acceptance of the CFD is that the simulations should have very complete validation studies, sometimes not available. In this article a general panorama of the state of the methods application CFD in nuclear power plants is presented and the problem associated to its routine application and acceptance, including the view point of the regulatory authorities. Application examples are revised in those that the CFD offers real benefits and are also presented two illustrative study cases of the application of CFD techniques. The case of a water recipient with a heat source in its interior, similar to spent fuel pool of a nuclear power plant is presented firstly; and later the case of the Boron dilution of a water volume that enters to a nuclear reactor is presented. We can conclude that the CFD technology represents a very important opportunity to improve the phenomena understanding with a strong component 3-D and to contribute in the uncertainty reduction. (Author)

  9. Regression testing Ajax applications : Coping with dynamism

    NARCIS (Netherlands)

    Roest, D.; Mesbah, A.; Van Deursen, A.

    2009-01-01

    Note: This paper is a pre-print of: Danny Roest, Ali Mesbah and Arie van Deursen. Regression Testing AJAX Applications: Coping with Dynamism. In Proceedings of the 3rd International Conference on Software Testing, Verification and Validation (ICST’10), Paris, France. IEEE Computer Society, 2010.

  10. Chain networking revealed by molecular dynamics simulation

    Science.gov (United States)

    Zheng, Yexin; Tsige, Mesfin; Wang, Shi-Qing

    Based on Kremer-Grest model for entangled polymer melts, we demonstrate how the response of a polymer glass depends critically on the chain length. After quenching two melts of very different chain lengths (350 beads per chain and 30 beads per chain) into deeply glassy states, we subject them to uniaxial extension. Our MD simulations show that the glass of long chains undergoes stable necking after yielding whereas the system of short chains is unable to neck and breaks up after strain localization. During ductile extension of the polymer glass made of long chain significant chain tension builds up in the load-bearing strands (LBSs). Further analysis is expected to reveal evidence of activation of the primary structure during post-yield extension. These results lend support to the recent molecular model 1 and are the simulations to demonstrate the role of chain networking. This work is supported, in part, by a NSF Grant (DMR-EAGER-1444859)

  11. Electrical Dynamic Simulation Activities in Forsmark NPP

    International Nuclear Information System (INIS)

    Lamell, Per

    2015-01-01

    The original power system analysis was done in the seventies in former ASEA AB software. For approximate twenty years no major new studies was done because of limited numbers of renewal projects. In the end of the nineties the plant started to update the selectivity planning and study of the loading of the safety bus-bars. The simulation and start of the development of simulation models was done in a tool named Simpow. Simpow was also an ASEA/ABB AB software developed from the program used in the seventies. To continue to work with Simpow was a decision made after doing an extensive review of on the marked available commercially software. Also at that time we start to do our first attempt building electrical simulation models of unit 1 and 2 according to the original documentation. The development of models for the unit 1, 2 and 3 became more intensive some years after the millennium. Partly because of event July 25, 2006 and also because of the renewal of unit 1 and 2 and had subsequently been initiated for unit 3 also. Today we have initiated a conversion of our models to a new program called PowerFactory. That due to the withdrawal of support and development on SIMPOW a couple of years ago. To development relevance, accuracy and detail, models are an important issue for FKA (Forsmark Kraftgrupp AB). The model is initially created according to the plant documentation and also including requested information from the original supplier. Continued development and updates of the model is done according to the data received from the contractors via the demands according to requirements in our technical documents on different electrical components in renewal projects. The development of the model is driven by known weaknesses, depending of the type of studies and necessary data related to events. An important part that will be described is to have a verified simulation tool and validated models. An example is that the models have been validated by making start and

  12. Nonlinear mirror mode dynamics: Simulations and modeling

    Czech Academy of Sciences Publication Activity Database

    Califano, F.; Hellinger, Petr; Kuznetsov, E.; Passot, T.; Sulem, P. L.; Trávníček, Pavel

    2008-01-01

    Roč. 113, - (2008), A08219/1-A08219/20 ISSN 0148-0227 R&D Projects: GA AV ČR IAA300420702; GA AV ČR IAA300420602 Grant - others:PECS(CZ) 98024 Institutional research plan: CEZ:AV0Z30420517 Keywords : mirror instability * nonlinear evolution * numerical simulations * magnetic holes * mirror structures * kinetic plasma instabilities Subject RIV: BL - Plasma and Gas Discharge Physics Impact factor: 3.147, year: 2008

  13. 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.

  14. 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.

  15. Autonomous dynamic decision making in a nuclear fuel cycle simulator

    International Nuclear Information System (INIS)

    Pelakauskas, Martynas; Auzans, Aris; Schneider, Erich A.; Tkaczyk, Alan H.

    2013-01-01

    Highlights: • Objective criteria based decision making in a nuclear fuel cycle simulator. • Simulation driven by an evolving performance metric. • Implementation of the model in a nuclear fuel cycle simulator. • Verification of dynamic decision making based on uranium price evolution. -- Abstract: Growing energy demand and the push to move toward carbon-free ways of electricity generation have renewed the world's interest in nuclear energy. Due to the high technical and economic uncertainties related to nuclear energy, simulation tools have become a necessity in order to plan and evaluate possible nuclear fuel cycles (NFCs). Most of the NFC simulators today work by running the simulation with a user-defined set of facility build orders and preferences. While this allows for a simple way to change the simulation conditions, it may not always lead to optimal results and strongly relies on the user defining the correct parameters. This study looks into the possibility of using the expected cost of electricity (CoE) as the driving build decision variable instead of relying on user-defined build orders. This is a first step toward a more general decision making strategy in dynamic fuel cycle simulation. For this purpose, additional modules were implemented in an NFC simulator, VEGAS, with the consumption dependent price of uranium as a time-varying NFC cost component that drives the cost competitiveness of available NFC options. The model was demonstrated to verify the correct operation of a CoE-driven NFC simulator

  16. Molecular dynamics simulation studies of tailored nanostructured polymers

    Science.gov (United States)

    Liu, Lixin

    With recent advancements in the synthesis and characterization of polymeric materials, scientists are able to create multi-scale novel polymers with various cases of chemical functionalities, diversified topologies, as well as cross-linking networks. Due to those remarkable achievements, there are a broad range of possible applications of smart polymers in catalysis, in environmental remediation, and especially in drug-delivery. Because of rising interest in developing therapeutic drug binding to specific treating target, polymer chemists are in particular interests in design and engineering the drug delivery materials to be not only bio-compatible, but also to be capable of self-assembly at various in-vivo physiological stimulus. Both experimental and theoretical work indicate that the thermodynamic properties relating to the hydrophobic effect play an important role in determining self-assembly process. At the same time, computational simulation and modeling are powerful instruments to contribute to microscopic thermodynamics' understanding toward self-assembly phenomenon. Along with statistical approaches, constructing empirical model based on simulation results would also help predict for further development of tailored nano-structured materials. My Research mainly focused on investigating physical and chemical characteristics of polymer materials through molecular dynamics simulation and probing the fundamental thermodynamic driving force of self-assembly behavior. We tried to surmount technological obstacles in computational chemistry and build an efficient scheme to identify the physical and chemical Feature of molecules, to reproduce underlying properties, to understand the origin of thermodynamic signatures, and to speed up current trial and error process in screening new materials.

  17. High performance computer code for molecular dynamics simulations

    International Nuclear Information System (INIS)

    Levay, I.; Toekesi, K.

    2007-01-01

    Complete text of publication follows. Molecular Dynamics (MD) simulation is a widely used technique for modeling complicated physical phenomena. Since 2005 we are developing a MD simulations code for PC computers. The computer code is written in C++ object oriented programming language. The aim of our work is twofold: a) to develop a fast computer code for the study of random walk of guest atoms in Be crystal, b) 3 dimensional (3D) visualization of the particles motion. In this case we mimic the motion of the guest atoms in the crystal (diffusion-type motion), and the motion of atoms in the crystallattice (crystal deformation). Nowadays, it is common to use Graphics Devices in intensive computational problems. There are several ways to use this extreme processing performance, but never before was so easy to programming these devices as now. The CUDA (Compute Unified Device) Architecture introduced by nVidia Corporation in 2007 is a very useful for every processor hungry application. A Unified-architecture GPU include 96-128, or more stream processors, so the raw calculation performance is 576(!) GFLOPS. It is ten times faster, than the fastest dual Core CPU [Fig.1]. Our improved MD simulation software uses this new technology, which speed up our software and the code run 10 times faster in the critical calculation code segment. Although the GPU is a very powerful tool, it has a strongly paralleled structure. It means, that we have to create an algorithm, which works on several processors without deadlock. Our code currently uses 256 threads, shared and constant on-chip memory, instead of global memory, which is 100 times slower than others. It is possible to implement the total algorithm on GPU, therefore we do not need to download and upload the data in every iteration. On behalf of maximal throughput, every thread run with the same instructions

  18. Large-scale molecular dynamics simulations of self-assembling systems.

    Science.gov (United States)

    Klein, Michael L; Shinoda, Wataru

    2008-08-08

    Relentless increases in the size and performance of multiprocessor computers, coupled with new algorithms and methods, have led to novel applications of simulations across chemistry. This Perspective focuses on the use of classical molecular dynamics and so-called coarse-grain models to explore phenomena involving self-assembly in complex fluids and biological systems.

  19. 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

  20. Development of tight-binding, chemical-reaction-dynamics simulator for combinatorial computational chemistry

    International Nuclear Information System (INIS)

    Kubo, Momoji; Ando, Minako; Sakahara, Satoshi; Jung, Changho; Seki, Kotaro; Kusagaya, Tomonori; Endou, Akira; Takami, Seiichi; Imamura, Akira; Miyamoto, Akira

    2004-01-01

    Recently, we have proposed a new concept called 'combinatorial computational chemistry' to realize a theoretical, high-throughput screening of catalysts and materials. We have already applied our combinatorial, computational-chemistry approach, mainly based on static first-principles calculations, to various catalysts and materials systems and its applicability to the catalysts and materials design was strongly confirmed. In order to realize more effective and efficient combinatorial, computational-chemistry screening, a high-speed, chemical-reaction-dynamics simulator based on quantum-chemical, molecular-dynamics method is essential. However, to the best of our knowledge, there is no chemical-reaction-dynamics simulator, which has an enough high-speed ability to perform a high-throughput screening. In the present study, we have succeeded in the development of a chemical-reaction-dynamics simulator based on our original, tight-binding, quantum-chemical, molecular-dynamics method, which is more than 5000 times faster than the regular first-principles, molecular-dynamics method. Moreover, its applicability and effectiveness to the atomistic clarification of the methanol-synthesis dynamics at reaction temperature were demonstrated

  1. GRODY - GAMMA RAY OBSERVATORY DYNAMICS SIMULATOR IN ADA

    Science.gov (United States)

    Stark, M.

    1994-01-01

    Analysts use a dynamics simulator to test the attitude control system algorithms used by a satellite. The simulator must simulate the hardware, dynamics, and environment of the particular spacecraft and provide user services which enable the analyst to conduct experiments. Researchers at Goddard's Flight Dynamics Division developed GRODY alongside GROSS (GSC-13147), a FORTRAN simulator which performs the same functions, in a case study to assess the feasibility and effectiveness of the Ada programming language for flight dynamics software development. They used popular object-oriented design techniques to link the simulator's design with its function. GRODY is designed for analysts familiar with spacecraft attitude analysis. The program supports maneuver planning as well as analytical testing and evaluation of the attitude determination and control system used on board the Gamma Ray Observatory (GRO) satellite. GRODY simulates the GRO on-board computer and Control Processor Electronics. The analyst/user sets up and controls the simulation. GRODY allows the analyst to check and update parameter values and ground commands, obtain simulation status displays, interrupt the simulation, analyze previous runs, and obtain printed output of simulation runs. The video terminal screen display allows visibility of command sequences, full-screen display and modification of parameters using input fields, and verification of all input data. Data input available for modification includes alignment and performance parameters for all attitude hardware, simulation control parameters which determine simulation scheduling and simulator output, initial conditions, and on-board computer commands. GRODY generates eight types of output: simulation results data set, analysis report, parameter report, simulation report, status display, plots, diagnostic output (which helps the user trace any problems that have occurred during a simulation), and a permanent log of all runs and errors. The

  2. 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.

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

    International Nuclear Information System (INIS)

    Gottwald, Fabian; Karsten, Sven; 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 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. 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.

  5. Generalized reconfigurable memristive dynamical system (MDS) for neuromorphic applications.

    Science.gov (United States)

    Bavandpour, Mohammad; Soleimani, Hamid; Linares-Barranco, Bernabé; Abbott, Derek; Chua, Leon O

    2015-01-01

    This study firstly presents (i) a novel general cellular mapping scheme for two dimensional neuromorphic dynamical systems such as bio-inspired neuron models, and (ii) an efficient mixed analog-digital circuit, which can be conveniently implemented on a hybrid memristor-crossbar/CMOS platform, for hardware implementation of the scheme. This approach employs 4n memristors and no switch for implementing an n-cell system in comparison with 2n (2) memristors and 2n switches of a Cellular Memristive Dynamical System (CMDS). Moreover, this approach allows for dynamical variables with both analog and one-hot digital values opening a wide range of choices for interconnections and networking schemes. Dynamical response analyses show that this circuit exhibits various responses based on the underlying bifurcation scenarios which determine the main characteristics of the neuromorphic dynamical systems. Due to high programmability of the circuit, it can be applied to a variety of learning systems, real-time applications, and analytically indescribable dynamical systems. We simulate the FitzHugh-Nagumo (FHN), Adaptive Exponential (AdEx) integrate and fire, and Izhikevich neuron models on our platform, and investigate the dynamical behaviors of these circuits as case studies. Moreover, error analysis shows that our approach is suitably accurate. We also develop a simple hardware prototype for experimental demonstration of our approach.

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

    Directory of Open Access Journals (Sweden)

    Roberto Pili

    2017-04-01

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

  7. Coupling fast fluid dynamics and multizone airflow models in Modelica Buildings library to simulate the dynamics of HVAC systems

    Energy Technology Data Exchange (ETDEWEB)

    Tian, Wei [Univ. of Miami, FL (United States). Dept. of Civil, Architectural and Environmental Engineering; Sevilla, Thomas Alonso [Univ. of Miami, FL (United States). Dept. of Civil, Architectural and Environmental Engineering; Zuo, Wangda [Univ. of Miami, FL (United States). Dept. of Civil, Architectural and Environmental Engineering; Sohn, Michael D. [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Energy Analysis and Environmental Impacts Div.

    2017-06-08

    Historically, multizone models are widely used in building airflow and energy performance simulations due to their fast computing speed. However, multizone models assume that the air in a room is well mixed, consequently limiting their application. In specific rooms where this assumption fails, the use of computational fluid dynamics (CFD) models may be an alternative option. Previous research has mainly focused on coupling CFD models and multizone models to study airflow in large spaces. While significant, most of these analyses did not consider the coupled simulation of the building airflow with the building's Heating, Ventilation, and Air-Conditioning (HVAC) systems. This paper tries to fill the gap by integrating the models for HVAC systems with coupled multizone and CFD simulations for airflows, using the Modelica simul ation platform. To improve the computational efficiency, we incorporated a simplified CFD model named fast fluid dynamics (FFD). We first introduce the data synchronization strategy and implementation in Modelica. Then, we verify the implementation using two case studies involving an isothermal and a non-isothermal flow by comparing model simulations to experiment data. Afterward, we study another three cases that are deemed more realistic. This is done by attaching a variable air volume (VAV) terminal box and a VAV system to previous flows to assess the capability of the models in studying the dynamic control of HVAC systems. Finally, we discuss further research needs on the coupled simulation using the models.

  8. Molecular dynamics simulations of nanobubbles and nanodrops

    NARCIS (Netherlands)

    Maheshwari, Shantanu

    2018-01-01

    Understanding of bubbles and drops at the nanoscale is of primary importance to many technological applications. Although lot of theoretical understanding has been developed in the last few decades for larger size bubbles and drops, fundamental understanding of nanobubbles and nanodrops in some

  9. 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.

  10. Characterizing dynamic behavior of carbon dioxide nano-jets using molecular dynamics simulation

    Science.gov (United States)

    Huang, Pei-Hsing; Chou, Chuen-Shii; Hung, Shang-Chao; Jhan, Jhih-Wei

    2017-12-01

    This paper reports on the use of molecular dynamics (MD) simulations to elucidate the dynamic behavior of CO2 through a Graphene/Au(111) nano-injector. We investigated the effects of jet diameter ( d), system temperature ( T), and the extrusion velocity ( v) of a graphite piston plate on the jet pattern, system pressure ( P), and the number of molecules ( N m) in the outflow. Simulation results show that the combined effects of high v and small d induced a larger jet angle, resulting in an increase in the number of CO2 molecules attached to the surface of the outlet. Increasing d enhanced the formation of the T-junction molecular geometry of CO2 molecules, due to the effects of electrostatic attraction between C (0.5888 e) and O (- 0.2944 e) of CO2, which caused the formation of larger agglomerations of CO2 molecules in the vicinity of the nano-injector orifice in the final extrusion stage. The increase in P within the cylinder of the nano-injector was more pronounced during middle and final stages of extrusion, compared with the effects observed during the initial stages. Despite the fact that N m increased noticeably with an increase in T, the value of N m at d = 1.5 nm and T ≥ 300 K greatly exceeded that at d = 1.0 nm and T = 500 K, regardless of the value of v. The numerical simulations presented in this study could be helpful in the design of nano-injectors for a diversity of applications associated with engineering systems and biomedicine at the nano-scale.

  11. Partial multicanonical algorithm for molecular dynamics and Monte Carlo simulations.

    Science.gov (United States)

    Okumura, Hisashi

    2008-09-28

    Partial multicanonical algorithm is proposed for molecular dynamics and Monte Carlo simulations. The partial multicanonical simulation samples a wide range of a part of the potential-energy terms, which is necessary to sample the conformational space widely, whereas a wide range of total potential energy is sampled in the multicanonical algorithm. Thus, one can concentrate the effort to determine the weight factor only on the important energy terms in the partial multicanonical simulation. The partial multicanonical, multicanonical, and canonical molecular dynamics algorithms were applied to an alanine dipeptide in explicit water solvent. The canonical simulation sampled the states of P(II), C(5), alpha(R), and alpha(P). The multicanonical simulation covered the alpha(L) state as well as these states. The partial multicanonical simulation also sampled the C(7) (ax) state in addition to the states that were sampled by the multicanonical simulation. In the partial multicanonical simulation, furthermore, backbone dihedral angles phi and psi rotated more frequently than those in the multicanonical and canonical simulations. These results mean that the partial multicanonical algorithm has a higher sampling efficiency than the multicanonical and canonical algorithms.

  12. Application of the PRBS/FFT technique to digital simulations

    International Nuclear Information System (INIS)

    Hinds, H.W.

    1977-01-01

    This paper describes a method for obtaining a small-signal frequency response from a digital dynamic simulation. It employs a modified form of the PRBS/FFT technique, whereby a system is perturbed by a pseudo-random binary sequence and its response is analyzed using a fast Fourier transform-based program. Two applications of the technique are described; one involves a set of two coupled, second-order, ordinary differential equations; the other is a set of non-linear partial differential equations describing the thermohydraulic behaviour of water boiling in a fuel channel. (author)

  13. An intelligent dynamic simulation environment: An object-oriented approach

    International Nuclear Information System (INIS)

    Robinson, J.T.; Kisner, R.A.

    1988-01-01

    This paper presents a prototype simulation environment for nuclear power plants which illustrates the application of object-oriented programming to process simulation. Systems are modeled using this technique as a collection of objects which communicate via message passing. The environment allows users to build simulation models by selecting iconic representations of plant components from a menu and connecting them with the aid of a mouse. Models can be modified graphically at any time, even as the simulation is running, and the results observed immediately via real-time graphics. This prototype illustrates the use of object-oriented programming to create a highly interactive and automated simulation environment. 9 refs., 4 figs

  14. N-MODY: A Code for Collisionless N-body Simulations in Modified Newtonian Dynamics

    Science.gov (United States)

    Londrillo, Pasquale; Nipoti, Carlo

    2011-02-01

    N-MODY is a parallel particle-mesh code for collisionless N-body simulations in modified Newtonian dynamics (MOND). N-MODY is based on a numerical potential solver in spherical coordinates that solves the non-linear MOND field equation, and is ideally suited to simulate isolated stellar systems. N-MODY can be used also to compute the MOND potential of arbitrary static density distributions. A few applications of N-MODY indicate that some astrophysically relevant dynamical processes are profoundly different in MOND and in Newtonian gravity with dark matter.

  15. DYNSIR; A dynamic simulator for the chemical process

    International Nuclear Information System (INIS)

    Park, Hyun Soo; Yoo, Jae Hyung; Byeon, Kee Hoh; Park, Jeong Hwa; Park, Seong Won

    1990-03-01

    A program code for dynamic simulation of arbitrary chemical process, called DYNSIR, is developed. The code can simulate rather arbitrary arrangements of individual chemical processing units whose models are described by ordinary differential equations. The code structure to handle input/output, memory and data management, numerical interactive or predetermined changes in parameter values during the simulation. Individual model is easy to maintain since the modular approach is used. The integration routine is highly effective because of the development of algorithm for modular integration method using the cubic spline. DYNSIR's data structures are not the index but the pointer structure. This pointer structure allows the dynamic memory allocation for the memory management. The dynamic memory allocation methods is to minimize the amount of memories and to overcome the limitation of the number of variables to be used. Finally, it includes various functions, such as the input preprocessor, the effective error processing, and plotting and reporting routines. (author)

  16. Theory and application of quantum molecular dynamics

    CERN Document Server

    Zeng Hui Zhang, John

    1999-01-01

    This book provides a detailed presentation of modern quantum theories for treating the reaction dynamics of small molecular systems. Its main focus is on the recent development of successful quantum dynamics theories and computational methods for studying the molecular reactive scattering process, with specific applications given in detail for a number of benchmark chemical reaction systems in the gas phase and the gas surface. In contrast to traditional books on collision in physics focusing on abstract theory for nonreactive scattering, this book deals with both the development and the appli

  17. The Development and Comparison of Molecular Dynamics Simulation and Monte Carlo Simulation

    Science.gov (United States)

    Chen, Jundong

    2018-03-01

    Molecular dynamics is an integrated technology that combines physics, mathematics and chemistry. Molecular dynamics method is a computer simulation experimental method, which is a powerful tool for studying condensed matter system. This technique not only can get the trajectory of the atom, but can also observe the microscopic details of the atomic motion. By studying the numerical integration algorithm in molecular dynamics simulation, we can not only analyze the microstructure, the motion of particles and the image of macroscopic relationship between them and the material, but can also study the relationship between the interaction and the macroscopic properties more conveniently. The Monte Carlo Simulation, similar to the molecular dynamics, is a tool for studying the micro-molecular and particle nature. In this paper, the theoretical background of computer numerical simulation is introduced, and the specific methods of numerical integration are summarized, including Verlet method, Leap-frog method and Velocity Verlet method. At the same time, the method and principle of Monte Carlo Simulation are introduced. Finally, similarities and differences of Monte Carlo Simulation and the molecular dynamics simulation are discussed.

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

    DEFF Research Database (Denmark)

    Papaleo, Elena

    2015-01-01

    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...... 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...... 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....

  19. Online Synchrophasor-Based Dynamic State Estimation using Real-Time Digital Simulator

    DEFF Research Database (Denmark)

    Khazraj, Hesam; Adewole, Adeyemi Charles; Udaya, Annakkage

    2018-01-01

    Dynamic state estimation is a very important control center application used in the dynamic monitoring of state variables. This paper presents and validates a time-synchronized phasor measurement unit (PMU)-based for dynamic state estimation by unscented Kalman filter (UKF) method using the real-...... using the RTDS (real-time digital simulator). The dynamic state variables of multi-machine systems are monitored and measured for the study on the transient behavior of power systems.......Dynamic state estimation is a very important control center application used in the dynamic monitoring of state variables. This paper presents and validates a time-synchronized phasor measurement unit (PMU)-based for dynamic state estimation by unscented Kalman filter (UKF) method using the real......-time digital simulator (RTDS). The dynamic state variables of the system are the rotor angle and speed of the generators. The performance of the UKF method is tested with PMU measurements as inputs using the IEEE 14-bus test system. This test system was modeled in the RSCAD software and tested in real time...

  20. Computational Particle Dynamic Simulations on Multicore Processors (CPDMu) Final Report Phase I

    Energy Technology Data Exchange (ETDEWEB)

    Schmalz, Mark S

    2011-07-24

    Statement of Problem - Department of Energy has many legacy codes for simulation of computational particle dynamics and computational fluid dynamics applications that are designed to run on sequential processors and are not easily parallelized. Emerging high-performance computing architectures employ massively parallel multicore architectures (e.g., graphics processing units) to increase throughput. Parallelization of legacy simulation codes is a high priority, to achieve compatibility, efficiency, accuracy, and extensibility. General Statement of Solution - A legacy simulation application designed for implementation on mainly-sequential processors has been represented as a graph G. Mathematical transformations, applied to G, produce a graph representation {und G} for a high-performance architecture. Key computational and data movement kernels of the application were analyzed/optimized for parallel execution using the mapping G {yields} {und G}, which can be performed semi-automatically. This approach is widely applicable to many types of high-performance computing systems, such as graphics processing units or clusters comprised of nodes that contain one or more such units. Phase I Accomplishments - Phase I research decomposed/profiled computational particle dynamics simulation code for rocket fuel combustion into low and high computational cost regions (respectively, mainly sequential and mainly parallel kernels), with analysis of space and time complexity. Using the research team's expertise in algorithm-to-architecture mappings, the high-cost kernels were transformed, parallelized, and implemented on Nvidia Fermi GPUs. Measured speedups (GPU with respect to single-core CPU) were approximately 20-32X for realistic model parameters, without final optimization. Error analysis showed no loss of computational accuracy. Commercial Applications and Other Benefits - The proposed research will constitute a breakthrough in solution of problems related to efficient

  1. Molecular Dynamic Simulations of Nanostructured Ceramic Materials on Parallel Computers

    International Nuclear Information System (INIS)

    Vashishta, Priya; Kalia, Rajiv

    2005-01-01

    Large-scale molecular-dynamics (MD) simulations have been performed to gain insight into: (1) sintering, structure, and mechanical behavior of nanophase SiC and SiO2; (2) effects of dynamic charge transfers on the sintering of nanophase TiO2; (3) high-pressure structural transformation in bulk SiC and GaAs nanocrystals; (4) nanoindentation in Si3N4; and (5) lattice mismatched InAs/GaAs nanomesas. In addition, we have designed a multiscale simulation approach that seamlessly embeds MD and quantum-mechanical (QM) simulations in a continuum simulation. The above research activities have involved strong interactions with researchers at various universities, government laboratories, and industries. 33 papers have been published and 22 talks have been given based on the work described in this report

  2. Molecular Dynamics Simulations of displacement cascades in metallic systems

    International Nuclear Information System (INIS)

    Doan, N.V.; Tietze, H.

    1995-01-01

    We use Molecular Dynamics Computer Simulations to investigate defect production induced by energetic displacement cascades up to 10 keV in pure metals (Cu, Ni) and in ordered intermetallic alloys NiAl, Ni 3 Al. Various model potentials were employed to describe the many-body nature of the interactions: the RGL (Rosato-Guillope-Legrand) model was used in pure Cu and Ni simulations; the modified version of the Vitek, Ackland and Cserti potentials (due to Gao, Bacon and Ackland) in Ni 3 Al and the EAM potentials of Foiles and Daw modified by Rubini and Ballone in NiAl, Ni 3 Al were used in alloy simulations. Atomic mixing and disordering were studied into details owing to imaging techniques and determined at different phases of the cascades. Some mixing mechanisms were identified. Our results were compared with existing data and those obtained by similar Molecular Dynamics Simulations available in the literature. (orig.)

  3. Stochastic Simulation of Cardiac Ventricular Myocyte Calcium Dynamics and Waves

    OpenAIRE

    Tuan, Hoang-Trong Minh; Williams, George S. B.; Chikando, Aristide C.; Sobie, Eric A.; Lederer, W. Jonathan; Jafri, M. Saleet

    2011-01-01

    A three dimensional model of calcium dynamics in the rat ventricular myocyte was developed to study the mechanism of calcium homeostasis and pathological calcium dynamics during calcium overload. The model contains 20,000 calcium release units (CRUs) each containing 49 ryanodine receptors. The model simulates calcium sparks with a realistic spontaneous calcium spark rate. It suggests that in addition to the calcium spark-based leak, there is an invisible calcium leak caused by the stochastic ...

  4. The simulation research for the dynamic performance of integrated PWR

    International Nuclear Information System (INIS)

    Yuan Jiandong; Xia Guoqing; Fu Mingyu

    2005-01-01

    The mathematical model of the reactor core of integrated PWR has been studied and simplified properly. With the lumped parameter method, authors have established the mathematical model of the reactor core, including the neutron dynamic equation, the feedback reactivities model and the thermo-hydraulic model of the reactor. Based on the above equations and models, the incremental transfer functions of the reactor core model have been built. By simulation experimentation, authors have compared the dynamic characteristics of the integrated PWR with the traditional dispersed PWR. The simulation results show that the mathematical models and equations are correct. (authors)

  5. Coalescence of silver unidimensional structures by molecular dynamics simulation

    International Nuclear Information System (INIS)

    Perez A, M.; Gutierrez W, C.E.; Mondragon, G.; Arenas, J.

    2007-01-01

    The study of nanoparticles coalescence and silver nano rods phenomena by means of molecular dynamics simulation under the thermodynamic laws is reported. In this work we focus ourselves to see the conditions under which the one can be given one dimension growth of silver nano rods for the coalescence phenomenon among two nano rods or one nano rod and one particle; what allows us to study those structural, dynamic and morphological properties of the silver nano rods to different thermodynamic conditions. The simulations are carried out using the Sutton-Chen potentials of interaction of many bodies that allow to obtain appropriate results with the real physical systems. (Author)

  6. Beam dynamics simulation in the X-ray Compton source

    Energy Technology Data Exchange (ETDEWEB)

    Gladkikh, P.; Karnaukhov, I.; Telegin, Yu.; Shcherbakov, A. E-mail: shcherbakov@kipt.kharkov.ua; Zelinsky, A

    2002-05-01

    At the National Science Center 'Kharkov Institute of Physics and Technology' the X-ray source based on Compton scattering has been developed. The computer code for simulation of electron beam dynamics with taking into account the Compton scattering effect based on Monte Carlo method is described in this report. The first results of computer simulation of beam dynamics with electron-photon interaction, parameters of electron and photon beams are presented. Calculations were carried out with the lattice of synchrotron light source SRS-800 Ukrainian Synchrotron Center.

  7. Beam dynamics simulation in the X-ray Compton source

    International Nuclear Information System (INIS)

    Gladkikh, P.; Karnaukhov, I.; Telegin, Yu.; Shcherbakov, A.; Zelinsky, A.

    2002-01-01

    At the National Science Center 'Kharkov Institute of Physics and Technology' the X-ray source based on Compton scattering has been developed. The computer code for simulation of electron beam dynamics with taking into account the Compton scattering effect based on Monte Carlo method is described in this report. The first results of computer simulation of beam dynamics with electron-photon interaction, parameters of electron and photon beams are presented. Calculations were carried out with the lattice of synchrotron light source SRS-800 Ukrainian Synchrotron Center

  8. Beam dynamics simulation in the X-ray Compton source

    CERN Document Server

    Gladkikh, P; Telegin, Yu P; Shcherbakov, A; Zelinsky, A

    2002-01-01

    At the National Science Center 'Kharkov Institute of Physics and Technology' the X-ray source based on Compton scattering has been developed. The computer code for simulation of electron beam dynamics with taking into account the Compton scattering effect based on Monte Carlo method is described in this report. The first results of computer simulation of beam dynamics with electron-photon interaction, parameters of electron and photon beams are presented. Calculations were carried out with the lattice of synchrotron light source SRS-800 Ukrainian Synchrotron Center.

  9. 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

  10. Lessons Learned From Dynamic Simulations of Advanced Fuel Cycles

    International Nuclear Information System (INIS)

    Piet, Steven J.; Dixon, Brent W.; Jacobson, Jacob J.; Matthern, Gretchen E.; Shropshire, David E.

    2009-01-01

    Years of performing dynamic simulations of advanced nuclear fuel cycle options provide insights into how they could work and how one might transition from the current once-through fuel cycle. This paper summarizes those insights from the context of the 2005 objectives and goals of the Advanced Fuel Cycle Initiative (AFCI). Our intent is not to compare options, assess options versus those objectives and goals, nor recommend changes to those objectives and goals. Rather, we organize what we have learned from dynamic simulations in the context of the AFCI objectives for waste management, proliferation resistance, uranium utilization, and economics. Thus, we do not merely describe 'lessons learned' from dynamic simulations but attempt to answer the 'so what' question by using this context. The analyses have been performed using the Verifiable Fuel Cycle Simulation of Nuclear Fuel Cycle Dynamics (VISION). We observe that the 2005 objectives and goals do not address many of the inherently dynamic discriminators among advanced fuel cycle options and transitions thereof

  11. Dynamic simulation of the NET In-Vessel Handling Unit

    International Nuclear Information System (INIS)

    Reim, J.

    1991-01-01

    During the conceptual design phase of the Next European Torus (NET) a large remote maintenance transporter system, the In-Vessel Handling Unit (IVHU), is being developed. It consists of an articulated boom with four rotational joints, which is mounted on a carrier outside the vessel. This boom will be able to carry master-slave manipulators or special work units. The engineering design is supported by dynamic computations. Main topics of the dynamic simulation are the evaluation of IVHU performance, selection and optimisation of the actuator design and of the control algorithms. This simulation task requires full three-dimensional modelling regarding structural elasticity and non-linear actuator dynamics. The Multibody dynamics of the transporter system are modelled with a commerical analysis package. Elastic links and a precise dynamic actuator model are introduced by applied forces, spring elements and differential equations. The actuator model comprises electric motors, gears and linear control algorithms. Non-linear effects which have an influence on control stability and accuracy are taken into account. Most important effects are backlash and static friction. The simulations concentrate on test and optimisation of the control layout and performance studies for critical remote handling tasks. Simulations for control layout and critical remote maintenance tasks correspond to the design objectives of the transporter system. (orig.)

  12. 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.

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

    DEFF Research Database (Denmark)

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

    1998-01-01

    This paper presents the results of an ongoing project, dealing with design and implementation of a simulation toolbox based on object oriented modelling techniques. The paper describes an experimental implementation of parts of such a toolbox in C++, and discusses the experiences drawn from that ...... that process. Essential to the work is the focus on simulation of complex dynamical systems, from modelling the single components/subsystems to building complete systemssuch a toolbox in C++, and discusses the experiences drawn from that process....

  14. A System Structure for a VHTR-SI Process Dynamic Simulation Code

    International Nuclear Information System (INIS)

    Chang, Jiwoon; Shin, Youngjoon; Kim, Jihwan; Lee, Kiyoung; Lee, Wonjae; Chang, Jonghwa; Youn, Cheung

    2008-01-01

    The VHTR-SI process dynamic simulation code embedded in a mathematical solution engine is an application software system that simulates the dynamic behavior of the VHTR-SI process. Also, the software system supports a user friendly graphical user interface (GUI) for user input/out. Structured analysis techniques were developed in the late 1970s by Yourdon, DeMarco, Gane and Sarson for applying a systematic approach to a systems analysis. It included the use of data flow diagrams and data modeling and fostered the use of an implementation-independent graphical notation for a documentation. In this paper, we present a system structure for a VHRT-SI process dynamic simulation code by using the methodologies of structured analysis

  15. 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.

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

    Directory of Open Access Journals (Sweden)

    Elena ePapaleo

    2015-05-01

    Full Text Available 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.

  17. Dynamic simulation for hot gas cleanup

    Energy Technology Data Exchange (ETDEWEB)

    Zeppi, C.; Berg, H.; Vitolo, S.; Tartarelli, R.; Tonini, D.; Zaccagnini, M. (ENEL CRTN, Pisa (Italy))

    1993-01-01

    Removal of sulfur compounds from hot coal gas is a necessary step during power generation operations. Metal oxides such as zinc ferrite, zinc titanate and tin oxide have been identified as promising adsorbent materials. A mathematical model capable of describing the sulfidation phase in fixed-, moving- and fluidized-bed reactors has been developed. Equations selected are sufficiently simple and numerical solutions can be obtained in a reasonable time using available computer equipment. At the same time the equations produce satisfactory agreement with experimental results. This paper presents kinetic models of spherical sorbent-particles applicable to all reactor configurations and a mathematical model limited to the moving-bed reactor. 10 refs., 5 figs.

  18. Applications of 2D helical vortex dynamics

    DEFF Research Database (Denmark)

    Okulov, Valery; Sørensen, Jens Nørkær

    2010-01-01

    In the paper, we show how the assumption of helical symmetry in the context of 2D helical vortices can be exploited to analyse and to model various cases of rotating flows. From theory, examples of three basic applications of 2D dynamics of helical vortices embedded in flows with helical symmetry...... of the vorticity field are addressed. These included some of the problems related to vortex breakdown, instability of far wakes behind rotors and vortex theory of ideal rotors....

  19. Dynamic social community detection and its applications.

    Directory of Open Access Journals (Sweden)

    Nam P Nguyen

    Full Text Available Community structure is one of the most commonly observed features of Online Social Networks (OSNs in reality. The knowledge of this feature is of great advantage: it not only provides helpful insights into developing more efficient social-aware solutions but also promises a wide range of applications enabled by social and mobile networking, such as routing strategies in Mobile Ad Hoc Networks (MANETs and worm containment in OSNs. Unfortunately, understanding this structure is very challenging, especially in dynamic social networks where social interactions are evolving rapidly. Our work focuses on the following questions: How can we efficiently identify communities in dynamic social networks? How can we adaptively update the network community structure based on its history instead of recomputing from scratch? To this end, we present Quick Community Adaptation (QCA, an adaptive modularity-based framework for not only discovering but also tracing the evolution of network communities in dynamic OSNs. QCA is very fast and efficient in the sense that it adaptively updates and discovers the new community structure based on its history together with the network changes only. This flexible approach makes QCA an ideal framework applicable for analyzing large-scale dynamic social networks due to its lightweight computing-resource requirement. To illustrate the effectiveness of our framework, we extensively test QCA on both synthesized and real-world social networks including Enron, arXiv e-print citation, and Facebook networks. Finally, we demonstrate the applicability of QCA in real applications: (1 A social-aware message forwarding strategy in MANETs, and (2 worm propagation containment in OSNs. Competitive results in comparison with other methods reveal that social-based techniques employing QCA as a community detection core outperform current available methods.

  20. Dynamic social community detection and its applications.

    Science.gov (United States)

    Nguyen, Nam P; Dinh, Thang N; Shen, Yilin; Thai, My T

    2014-01-01

    Community structure is one of the most commonly observed features of Online Social Networks (OSNs) in reality. The knowledge of this feature is of great advantage: it not only provides helpful insights into developing more efficient social-aware solutions but also promises a wide range of applications enabled by social and mobile networking, such as routing strategies in Mobile Ad Hoc Networks (MANETs) and worm containment in OSNs. Unfortunately, understanding this structure is very challenging, especially in dynamic social networks where social interactions are evolving rapidly. Our work focuses on the following questions: How can we efficiently identify communities in dynamic social networks? How can we adaptively update the network community structure based on its history instead of recomputing from scratch? To this end, we present Quick Community Adaptation (QCA), an adaptive modularity-based framework for not only discovering but also tracing the evolution of network communities in dynamic OSNs. QCA is very fast and efficient in the sense that it adaptively updates and discovers the new community structure based on its history together with the network changes only. This flexible approach makes QCA an ideal framework applicable for analyzing large-scale dynamic social networks due to its lightweight computing-resource requirement. To illustrate the effectiveness of our framework, we extensively test QCA on both synthesized and real-world social networks including Enron, arXiv e-print citation, and Facebook networks. Finally, we demonstrate the applicability of QCA in real applications: (1) A social-aware message forwarding strategy in MANETs, and (2) worm propagation containment in OSNs. Competitive results in comparison with other methods reveal that social-based techniques employing QCA as a community detection core outperform current available methods.

  1. Extended Lagrangian Born-Oppenheimer molecular dynamics simulations of the shock-induced chemistry of phenylacetylene

    Energy Technology Data Exchange (ETDEWEB)

    Cawkwell, M. J., E-mail: cawkwell@lanl.gov; Niklasson, Anders M. N. [Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States); Dattelbaum, Dana M. [Weapons Experiments Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)

    2015-02-14

    The initial chemical events that occur during the shock compression of liquid phenylacetylene have been investigated using self-consistent tight binding molecular dynamics simulations. The extended Lagrangian Born-Oppenheimer molecular dynamics formalism enabled us to compute microcanonical trajectories with precise conservation of the total energy. Our simulations revealed that the first density-increasing step under shock compression arises from the polymerization of phenylacetylene molecules at the acetylene moiety. The application of electronic structure-based molecular dynamics with long-term conservation of the total energy enabled us to identify electronic signatures of reactivity via monitoring changes in the HOMO-LUMO gap, and to capture directly adiabatic shock heating, transient non-equilibrium states, and changes in temperature arising from exothermic chemistry in classical molecular dynamics trajectories.

  2. Extended Lagrangian Born-Oppenheimer molecular dynamics simulations of the shock-induced chemistry of phenylacetylene.

    Science.gov (United States)

    Cawkwell, M J; Niklasson, Anders M N; Dattelbaum, Dana M

    2015-02-14

    The initial chemical events that occur during the shock compression of liquid phenylacetylene have been investigated using self-consistent tight binding molecular dynamics simulations. The extended Lagrangian Born-Oppenheimer molecular dynamics formalism enabled us to compute microcanonical trajectories with precise conservation of the total energy. Our simulations revealed that the first density-increasing step under shock compression arises from the polymerization of phenylacetylene molecules at the acetylene moiety. The application of electronic structure-based molecular dynamics with long-term conservation of the total energy enabled us to identify electronic signatures of reactivity via monitoring changes in the HOMO-LUMO gap, and to capture directly adiabatic shock heating, transient non-equilibrium states, and changes in temperature arising from exothermic chemistry in classical molecular dynamics trajectories.

  3. 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

  4. Thermal transport in semicrystalline polyethylene by molecular dynamics simulation

    Science.gov (United States)

    Lu, Tingyu; Kim, Kyunghoon; Li, Xiaobo; Zhou, Jun; Chen, Gang; Liu, Jun

    2018-01-01

    Recent research has highlighted the potential to achieve high-thermal-conductivity polymers by aligning their molecular chains. Combined with other merits, such as low-cost, corrosion resistance, and light weight, such polymers are attractive for heat transfer applications. Due to their quasi-one-dimensional structural nature, the understanding on the thermal transport in those ultra-drawn semicrystalline polymer fibers or films is still lacking. In this paper, we built the ideal repeating units of semicrystalline polyethylene and studied their dependence of thermal conductivity on different crystallinity and interlamellar topology using the molecular dynamics simulations. We found that the conventional models, such as the Choy-Young's model, the series model, and Takayanagi's model, cannot accurately predict the thermal conductivity of the quasi-one-dimensional semicrystalline polyethylene. A modified Takayanagi's model was proposed to explain the dependence of thermal conductivity on the bridge number at intermediate and high crystallinity. We also analyzed the heat transfer pathways and demonstrated the substantial role of interlamellar bridges in the thermal transport in the semicrystalline polyethylene. Our work could contribute to the understanding of the structure-property relationship in semicrystalline polymers and shed some light on the development of plastic heat sinks and thermal management in flexible electronics.

  5. Particle beam dynamics simulations using the POOMA framework

    International Nuclear Information System (INIS)

    Humphrey, W.; Ryne, R.; Cleland, T.; Cummings, J.; Habib, S.; Mark, G.; Ji Qiang

    1998-01-01

    A program for simulation of the dynamics of high intensity charged particle beams in linear particle accelerators has been developed in C++ using the POOMA Framework, for use on serial and parallel architectures. The code models the trajectories of charged particles through a sequence of different accelerator beamline elements such as drift chambers, quadrupole magnets, or RF cavities. An FFT-based particle-in-cell algorithm is used to solve the Poisson equation that models the Coulomb interactions of the particles. The code employs an object-oriented design with software abstractions for the particle beam, accelerator beamline, and beamline elements, using C++ templates to efficiently support both 2D and 3D capabilities in the same code base. The POOMA Framework, which encapsulates much of the effort required for parallel execution, provides particle and field classes, particle-field interaction capabilities, and parallel FFT algorithms. The performance of this application running serially and in parallel is compared to an existing HPF implementation, with the POOMA version seen to run four times faster than the HPF code

  6. Darlington tritium removal facility and station upgrading plant dynamic process simulation

    International Nuclear Information System (INIS)

    Busigin, A.; Williams, G. I. D.; Wong, T. C. W.; Kulczynski, D.; Reid, A.

    2008-01-01

    Ontario Power Generation Nuclear (OPGN) has a 4 x 880 MWe CANDU nuclear station at its Darlington Nuclear Div. located in Bowmanville. The station has been operating a Tritium Removal Facility (TRF) and a D 2 O station Upgrading Plant (SUP) since 1989. Both facilities were designed with a Distributed Control System (DCS) and programmable logic controllers (PLC) for process control. This control system was replaced with a DCS only, in 1998. A dynamic plant simulator was developed for the Darlington TRF (DTRF) and the SUP, as part of the computer control system replacement. The simulator was used to test the new software, required to eliminate the PLCs. The simulator is now used for operator training and testing of process control software changes prior to field installation. Dynamic simulation will be essential for the ITER isotope separation system, where the process is more dynamic than the relatively steady-state DTRF process. This paper describes the development and application of the DTRF and SUP dynamic simulator, its benefits, architecture, and the operational experience with the simulator. (authors)

  7. Concentration gradient driven molecular dynamics: a new method for simulations of membrane permeation and separation.

    Science.gov (United States)

    Ozcan, Aydin; Perego, Claudio; Salvalaglio, Matteo; Parrinello, Michele; Yazaydin, Ozgur

    2017-05-01

    In this study, we introduce a new non-equilibrium molecular dynamics simulation method to perform simulations of concentration driven membrane permeation processes. The methodology is based on the application of a non-conservative bias force controlling the concentration of species at the inlet and outlet of a membrane. We demonstrate our method for pure methane, ethane and ethylene permeation and for ethane/ethylene separation through a flexible ZIF-8 membrane. Results show that a stationary concentration gradient is maintained across the membrane, realistically simulating an out-of-equilibrium diffusive process, and the computed permeabilities and selectivity are in good agreement with experimental results.

  8. Molecular Dynamics Simulation of Spontaneous Imbibition in Nanopores and Recovery of Asphaltenic Crude Oils Using Surfactants for EOR Applications Simulations de dynamique moléculaire d’imbibition spontanée dans des nanopores et pour la récupération d’huiles brutes asphalténiques en utilisant des agents tensioactifs pour des applications d’EOR

    Directory of Open Access Journals (Sweden)

    Stukan M.R.

    2012-12-01

    Full Text Available We present Molecular Dynamics (MD simulations of the imbibition process in nanopores in case of two different mechanisms of the wettability modification. We compare the imbibition of an aqueous surfactant solution into an oil-wet pore driven by surfactant adsorption onto the oil-wet rock surface (coating mechanism and the imbibition of an aqueous surfactants solution driven by surfactants removing the contaminant molecules from the originally water-wet surface (cleaning mechanism. Our results show qualitative difference in the imbibition dynamics in these two cases and indicate that MD simulation is a useful tool to investigate details of the imbibition mechanisms at the pore scale with direct implications for Enhanced Oil Recovery (EOR operations. Nous presentons des simulations de Dynamique Moleculaire (DM du processus d’imbibition dans des nanopores dans le cas de deux mecanismes differents de modification de mouillabilite. Nous comparons l’imbibition d’une solution aqueuse d’agent tensioactif dans un pore mouille d’huile entrainee par une adsorption d’agent tensioactif sur la surface de roche mouillee d’huile (mecanisme de revetement et l’imbibition d’une solution aqueuse d’agent tensioactif entrainee par des agents tensioactifs eliminant les molecules contaminantes de la surface originellement mouillee d’eau (mecanisme de nettoyage. Nos resultats montrent une difference qualitative en matiere de dynamique d’imbibition dans ces deux cas et indiquent que la simulation de DM constitue un outil utile pour etudier les mecanismes d’imbibition a l’echelle des pores avec des implications directes pour des operations de recuperation renforcee d’huile (EOR, Enhanced Oil Recovery.

  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...... density and low temperature. Further simulations for high temperature and low density show that the non-slip boundary condition traditionally used in the macroscopic equation is greatly compromised when the fluid–wall interactions are the same as the fluid–fluid interactions. Simulations of a system...

  10. A statistical-dynamical downscaling procedure for global climate simulations

    International Nuclear Information System (INIS)

    Frey-Buness, A.; Heimann, D.; Sausen, R.; Schumann, U.

    1994-01-01

    A statistical-dynamical downscaling procedure for global climate simulations is described. The procedure is based on the assumption that any regional climate is associated with a specific frequency distribution of classified large-scale weather situations. The frequency distributions are derived from multi-year episodes of low resolution global climate simulations. Highly resolved regional distributions of wind and temperature are calculated with a regional model for each class of large-scale weather situation. They are statistically evaluated by weighting them with the according climate-specific frequency. The procedure is exemplarily applied to the Alpine region for a global climate simulation of the present climate. (orig.)

  11. Dynamic simulation of a steam generator by neural networks

    International Nuclear Information System (INIS)

    Masini, R.; Padovani, E.; Ricotti, M.E.; Zio, E.

    1999-01-01

    Numerical simulation by computers of the dynamic evolution of complex systems and components is a fundamental phase of any modern engineering design activity. This is of particular importance for risk-based design projects which require that the system behavior be analyzed under several and often extreme conditions. The traditional methods of simulation typically entail long, iterative, processes which lead to large simulation times, often exceeding the transients real time. Artificial neural networks (ANNs) may be exploited in this context, their advantages residing mainly in the speed of computation, in the capability of generalizing from few examples, in the robustness to noisy and partially incomplete data and in the capability of performing empirical input-output mapping without complete knowledge of the underlying physics. In this paper we present a novel approach to dynamic simulation by ANNs based on a superposition scheme in which a set of networks are individually trained, each one to respond to a different input forcing function. The dynamic simulation of a steam generator is considered as an example to show the potentialities of this tool and to point out the difficulties and crucial issues which typically arise when attempting to establish an efficient neural network simulator. The structure of the networks system is such to feedback, at each time step, a portion of the past evolution of the transient and this allows a good reproduction of also non-linear dynamic behaviors. A nice characteristic of the approach is that the modularization of the training reduces substantially its burden and gives this neural simulation tool a nice feature of transportability. (orig.)

  12. Simulation Analysis of Helicopter Ground Resonance Nonlinear Dynamics

    Science.gov (United States)

    Zhu, Yan; Lu, Yu-hui; Ling, Ai-min

    2017-07-01

    In order to accurately predict the dynamic instability of helicopter ground resonance, a modeling and simulation method of helicopter ground resonance considering nonlinear dynamic characteristics of components (rotor lead-lag damper, landing gear wheel and absorber) is presented. The numerical integral method is used to calculate the transient responses of the body and rotor, simulating some disturbance. To obtain quantitative instabilities, Fast Fourier Transform (FFT) is conducted to estimate the modal frequencies, and the mobile rectangular window method is employed in the predictions of the modal damping in terms of the response time history. Simulation results show that ground resonance simulation test can exactly lead up the blade lead-lag regressing mode frequency, and the modal damping obtained according to attenuation curves are close to the test results. The simulation test results are in accordance with the actual accident situation, and prove the correctness of the simulation method. This analysis method used for ground resonance simulation test can give out the results according with real helicopter engineering tests.

  13. 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

  14. 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

  15. 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...

  16. Accurate simulation dynamics of microscopic filaments using "caterpillar" Oseen hydrodynamics

    NARCIS (Netherlands)

    Bailey, A.G.; Lowe, C.P.; Pagonabarraga, I.; Cosentino Lagomarsino, M.

    2009-01-01

    Microscopic semiflexible filaments suspended in a viscous fluid are widely encountered in biophysical problems. The classic example is the flagella used by microorganisms to generate propulsion. Simulating the dynamics of these filaments numerically is complicated because of the coupling between the

  17. Effects of transition on wind tunnel simulation of vehicel dynamics

    Science.gov (United States)

    Ericsson, L. E.

    Among the many problems the test engineer faces when trying to simulate full-scale vehicle dynamics in a wind tunnel test is the fact that the test usually will be performed at Reynolds numbers far below those existing on the full-scale vehicle. It is found that a severe scaling problem may exist even in the case of attached flow. The strong coupling existing between boundary layer transition and vehicle motion can cause the wind tunnel results to be very misleading, in some cases dangerously so. For example, the subscale test could fail to show a dynamic stability problem existing in full-scale flight, or, conversely, show one that does not exist. When flow separation occurs together with boundary layer transition, the scaling problem becomes more complicated, and the potential for dangerously misleading subscale test results increases. The existing literature is reviewed to provide examples of the different types of dynamic simulation problems that the test engineer is likely to face. It should be emphasized that the difficulties presented by transition effects in the case of wind tunnel simulation of vehicle dynamics apply to the same extent to numeric simulation methods.

  18. 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

  19. 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…

  20. Simulation of the substrate cavity dynamics of quercetinase

    NARCIS (Netherlands)

    van den Bosch, M; Swart, M; van Gunsteren, WF; Canters, GW

    2004-01-01

    Molecular dynamics (MD) simulations have been performed on quercetin 2,3 dioxygenase (2,3QD) to study the mobility and flexibility of the substrate cavity. 2,3QD is the only firmly established Cu-containing dioxygenase known so far. It catalyses the breakage of the O-heterocycle of flavonols. The

  1. Microsecond atomic-scale molecular dynamics simulations of polyimides

    NARCIS (Netherlands)

    Lyulin, S.V.; Gurtovenko, A.A.; Larin, S.V.; Nazarychev, V.M.; Lyulin, A.V.

    2013-01-01

    We employ microsecond atomic-scale molecular dynamics simulations to get insight into the structural and thermal properties of heat-resistant bulk polyimides. As electrostatic interactions are essential for the polyimides considered, we propose a two-step equilibration protocol that includes long

  2. Simulating an arbitrary number of flavors of dynamical overlap fermions

    International Nuclear Information System (INIS)

    DeGrand, T.; Schaefer, S.

    2006-05-01

    We present a set of related Hybrid Monte Carlo methods to simulate an arbitrary number of dynamical overlap fermions. Each fermion is represented by a chiral pseudo-fermion field. The new algorithm reduces critical slowing down in the chiral limit and for sectors of nontrivial topology. (Orig.)

  3. 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

  4. Molecular dynamics simulations and free energy profile of ...

    Indian Academy of Sciences (India)

    aDepartment of Chemical Engineering, bDepartment of Chemistry, Amirkabir University of Technology,. 15875-4413 ... Lipid bilayers; Paracetamol; free energy; molecular dynamics simulation; membrane. 1. ..... bilayer is less favourable due to the hydrophobic nature .... Orsi M and Essex J W 2010 Soft Matter 6 3797. 54.

  5. 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

  6. Dynamical simulation of heavy ion collisions; VUU and QMD method

    International Nuclear Information System (INIS)

    Niita, Koji

    1992-01-01

    We review two simulation methods based on the Vlasov-Uehling-Uhlenbeck (VUU) equation and Quantum Molecular Dynamics (QMD), which are the most widely accepted theoretical framework for the description of intermediate-energy heavy-ion reactions. We show some results of the calculations and compare them with the experimental data. (author)

  7. 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.

  8. A new simulation algorithm for lattice QCD with dynamical quarks

    CERN Document Server

    Bunk, B.; Jegerlehner, B.; Luscher, M.; Simma, H.; Sommer, R.; Bunk, B; Jansen, K; Jegerlehner, B; Luscher, M; Simma, H

    1994-01-01

    A previously introduced multi-boson technique for the simulation of QCD with dynamical quarks is described and some results of first test runs on a 6^3\\times12 lattice with Wilson quarks and gauge group SU(2) are reported.

  9. 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.

  10. Combining molecular dynamics with mesoscopic Green’s function reaction dynamics simulations

    Energy Technology Data Exchange (ETDEWEB)

    Vijaykumar, Adithya, E-mail: vijaykumar@amolf.nl [FOM Institute AMOLF, Science Park 104, 1098 XG Amsterdam (Netherlands); van ’t Hoff Institute for Molecular Sciences, University of Amsterdam, P.O. Box 94157, 1090 GD Amsterdam (Netherlands); Bolhuis, Peter G. [van ’t Hoff Institute for Molecular Sciences, University of Amsterdam, P.O. Box 94157, 1090 GD Amsterdam (Netherlands); Rein ten Wolde, Pieter, E-mail: p.t.wolde@amolf.nl [FOM Institute AMOLF, Science Park 104, 1098 XG Amsterdam (Netherlands)

    2015-12-07

    In many reaction-diffusion processes, ranging from biochemical networks, catalysis, to complex self-assembly, the spatial distribution of the reactants and the stochastic character of their interactions are crucial for the macroscopic behavior. The recently developed mesoscopic Green’s Function Reaction Dynamics (GFRD) method enables efficient simulation at the particle level provided the microscopic dynamics can be integrated out. Yet, many processes exhibit non-trivial microscopic dynamics that can qualitatively change the macroscopic behavior, calling for an atomistic, microscopic description. We propose a novel approach that combines GFRD for simulating the system at the mesoscopic scale where particles are far apart, with a microscopic technique such as Langevin dynamics or Molecular Dynamics (MD), for simulating the system at the microscopic scale where reactants are in close proximity. This scheme defines the regions where the particles are close together and simulated with high microscopic resolution and those where they are far apart and simulated with lower mesoscopic resolution, adaptively on the fly. The new multi-scale scheme, called MD-GFRD, is generic and can be used to efficiently simulate reaction-diffusion systems at the particle level.

  11. Combining molecular dynamics with mesoscopic Green’s function reaction dynamics simulations

    International Nuclear Information System (INIS)

    Vijaykumar, Adithya; Bolhuis, Peter G.; Rein ten Wolde, Pieter

    2015-01-01

    In many reaction-diffusion processes, ranging from biochemical networks, catalysis, to complex self-assembly, the spatial distribution of the reactants and the stochastic character of their interactions are crucial for the macroscopic behavior. The recently developed mesoscopic Green’s Function Reaction Dynamics (GFRD) method enables efficient simulation at the particle level provided the microscopic dynamics can be integrated out. Yet, many processes exhibit non-trivial microscopic dynamics that can qualitatively change the macroscopic behavior, calling for an atomistic, microscopic description. We propose a novel approach that combines GFRD for simulating the system at the mesoscopic scale where particles are far apart, with a microscopic technique such as Langevin dynamics or Molecular Dynamics (MD), for simulating the system at the microscopic scale where reactants are in close proximity. This scheme defines the regions where the particles are close together and simulated with high microscopic resolution and those where they are far apart and simulated with lower mesoscopic resolution, adaptively on the fly. The new multi-scale scheme, called MD-GFRD, is generic and can be used to efficiently simulate reaction-diffusion systems at the particle level

  12. Fast Dynamic Simulation-Based Small Signal Stability Assessment and Control

    Energy Technology Data Exchange (ETDEWEB)

    Acharya, Naresh [General Electric Company, Fairfield, CT (United States); Baone, Chaitanya [General Electric Company, Fairfield, CT (United States); Veda, Santosh [General Electric Company, Fairfield, CT (United States); Dai, Jing [General Electric Company, Fairfield, CT (United States); Chaudhuri, Nilanjan [General Electric Company, Fairfield, CT (United States); Leonardi, Bruno [General Electric Company, Fairfield, CT (United States); Sanches-Gasca, Juan [General Electric Company, Fairfield, CT (United States); Diao, Ruisheng [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Wu, Di [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Huang, Zhenyu [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Zhang, Yu [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Jin, Shuangshuang [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Zheng, Bin [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Chen, Yousu [Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

    2014-12-31

    Power grid planning and operation decisions are made based on simulation of the dynamic behavior of the system. Enabling substantial energy savings while increasing the reliability of the aging North American power grid through improved utilization of existing transmission assets hinges on the adoption of wide-area measurement systems (WAMS) for power system stabilization. However, adoption of WAMS alone will not suffice if the power system is to reach its full entitlement in stability and reliability. It is necessary to enhance predictability with "faster than real-time" dynamic simulations that will enable the dynamic stability margins, proactive real-time control, and improve grid resiliency to fast time-scale phenomena such as cascading network failures. Present-day dynamic simulations are performed only during offline planning studies, considering only worst case conditions such as summer peak, winter peak days, etc. With widespread deployment of renewable generation, controllable loads, energy storage devices and plug-in hybrid electric vehicles expected in the near future and greater integration of cyber infrastructure (communications, computation and control), monitoring and controlling the dynamic performance of the grid in real-time would become increasingly important. The state-of-the-art dynamic simulation tools have limited computational speed and are not suitable for real-time applications, given the large set of contingency conditions to be evaluated. These tools are optimized for best performance of single-processor computers, but the simulation is still several times slower than real-time due to its computational complexity. With recent significant advances in numerical methods and computational hardware, the expectations have been rising towards more efficient and faster techniques to be implemented in power system simulators. This is a natural expectation, given that the core solution algorithms of most commercial simulators were developed

  13. SIMULATE-3 K coupled code applications

    Energy Technology Data Exchange (ETDEWEB)

    Joensson, Christian [Studsvik Scandpower AB, Vaesteraas (Sweden); Grandi, Gerardo; Judd, Jerry [Studsvik Scandpower Inc., Idaho Falls, ID (United States)

    2017-07-15

    This paper describes the coupled code system TRACE/SIMULATE-3 K/VIPRE and the application of this code system to the OECD PWR Main Steam Line Break. A short description is given for the application of the coupled system to analyze DNBR and the flexibility the system creates for the user. This includes the possibility to compare and evaluate the result with the TRACE/SIMULATE-3K (S3K) coupled code, the S3K standalone code (core calculation) as well as performing single-channel calculations with S3K and VIPRE. This is the typical separate-effect-analyses required for advanced calculations in order to develop methodologies to be used for safety analyses in general. The models and methods of the code systems are presented. The outline represents the analysis approach starting with the coupled code system, reactor and core model calculation (TRACE/S3K). This is followed by a more detailed core evaluation (S3K standalone) and finally a very detailed thermal-hydraulic investigation of the hot pin condition (VIPRE).

  14. Applications of dynamical systems in biology and medicine

    CERN Document Server

    Radunskaya, Ami

    2015-01-01

    This volume highlights problems from a range of biological and medical applications that can be interpreted as questions about system behavior or control.  Topics include drug resistance in cancer and malaria, biological fluid dynamics, auto-regulation in the kidney, anti-coagulation therapy, evolutionary diversification and photo-transduction.  Mathematical techniques used to describe and investigate these biological and medical problems include ordinary, partial and stochastic differentiation equations, hybrid discrete-continuous approaches, as well as 2 and 3D numerical simulation. .

  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. Liquid-vapor coexistence by molecular dynamics simulation

    International Nuclear Information System (INIS)

    Baranyai, Andras; Cummings, Peter T.

    2000-01-01

    We present a simple and consistent molecular dynamics algorithm for determining the equilibrium properties of a bulk liquid and its coexisting vapor phase. The simulation follows the dynamics of the two systems simultaneously while maintaining the volume and the number of particles of the composite system fixed. The thermostat can constrain either the total energy or the temperature at a desired value. Division of the extensive properties between the two phases is governed by the difference of the corresponding intensive state variables. Particle numbers are continuous variables and vary only in virtual sense, i.e., the real sizes of the two systems are the same and do not change during the course of the simulation. Calculation of the chemical potential is separate from the dynamics; thus, one can replace the particle exchange step with other method if it improves the efficiency of the code. (c) 2000 American Institute of Physics

  17. On the characteristics of a numerical fluid dynamics simulator

    International Nuclear Information System (INIS)

    Winkler, K.H.A.; Norman, M.L.; Norton, J.L.

    1986-01-01

    John von Neumann envisioned scientists and mathematicians analyzing and controlling their numerical experiments on nonlinear dynamic systems interactively. The authors describe their concept of a real-time Numerical Fluid Dynamics Simulator NFDS. The authors envision the NFDS to be composed of simulation processors, data storage devices, and image processing devices of extremely high power and capacity, interconnected by very high throughput communication channels. They present individual component performance requirements for both real-time and playback operating modes of the NFDS, using problems of current interest in fluid dynamics as examples. Scaling relations are derived showing the dependence of system requirements on the dimensionality and complexity of the numerical model. The authors conclude by extending their analysis to the system requirements posed in modeling the more involved physics of radiation hydrodynamics

  18. Beam dynamics simulation of W-band photo injector

    International Nuclear Information System (INIS)

    Zhu Xiongwei

    2002-01-01

    The authors present a beam dynamics simulation study on 1.6 cell, high gradient W-Band photocathode RF gun which is capable of generating and accelerating 300 pC electron bunch. The design system is made up of 91.392 GHz photocathode RF gun and 91.392 GHz travelling wave linac cells. Based on the numerical simulation using SUPERFISH and PARMELA and the conventional RF linac scaling law, the design will produce 300 pC at 1.74 MeV with bunch length 0.72 ps and normalized transverse emittance 0.55 mm mrad. The authors study the beam dynamics in high frequency and high gradient; due to the high gradient, the ponderomotive effect plays an important role in beam dynamics; the authors found the ponderomotive effect still exist with only the fundamental space harmonics (synchrotron mode) due to the coupling of the transverse and longitudinal motion

  19. Multiscale simulations of patchy particle systems combining Molecular Dynamics, Path Sampling and Green's Function Reaction Dynamics

    Science.gov (United States)

    Bolhuis, Peter

    Important reaction-diffusion processes, such as biochemical networks in living cells, or self-assembling soft matter, span many orders in length and time scales. In these systems, the reactants' spatial dynamics at mesoscopic length and time scales of microns and seconds is coupled to the reactions between the molecules at microscopic length and time scales of nanometers and milliseconds. This wide range of length and time scales makes these systems notoriously difficult to simulate. While mean-field rate equations cannot describe such processes, the mesoscopic Green's Function Reaction Dynamics (GFRD) method enables efficient simulation at the particle level provided the microscopic dynamics can be integrated out. Yet, many processes exhibit non-trivial microscopic dynamics that can qualitatively change the macroscopic behavior, calling for an atomistic, microscopic description. The recently developed multiscale Molecular Dynamics Green's Function Reaction Dynamics (MD-GFRD) approach combines GFRD for simulating the system at the mesocopic scale where particles are far apart, with microscopic Molecular (or Brownian) Dynamics, for simulating the system at the microscopic scale where reactants are in close proximity. The association and dissociation of particles are treated with rare event path sampling techniques. I will illustrate the efficiency of this method for patchy particle systems. Replacing the microscopic regime with a Markov State Model avoids the microscopic regime completely. The MSM is then pre-computed using advanced path-sampling techniques such as multistate transition interface sampling. I illustrate this approach on patchy particle systems that show multiple modes of binding. MD-GFRD is generic, and can be used to efficiently simulate reaction-diffusion systems at the particle level, including the orientational dynamics, opening up the possibility for large-scale simulations of e.g. protein signaling networks.

  20. Nonequilibrium molecular dynamics theory, algorithms and applications

    CERN Document Server

    Todd, Billy D

    2017-01-01

    Written by two specialists with over twenty-five years of experience in the field, this valuable text presents a wide range of topics within the growing field of nonequilibrium molecular dynamics (NEMD). It introduces theories which are fundamental to the field - namely, nonequilibrium statistical mechanics and nonequilibrium thermodynamics - and provides state-of-the-art algorithms and advice for designing reliable NEMD code, as well as examining applications for both atomic and molecular fluids. It discusses homogenous and inhomogenous flows and pays considerable attention to highly confined fluids, such as nanofluidics. In addition to statistical mechanics and thermodynamics, the book covers the themes of temperature and thermodynamic fluxes and their computation, the theory and algorithms for homogenous shear and elongational flows, response theory and its applications, heat and mass transport algorithms, applications in molecular rheology, highly confined fluids (nanofluidics), the phenomenon of slip and...

  1. 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.

  2. Molecular Dynamics Simulations of Water Droplets On Hydrophilic Silica Surfaces

    DEFF Research Database (Denmark)

    Zambrano, Harvey A; Walther, Jens Honore; Jaffe, Richard L.

    2009-01-01

    and DNA microarrays technologies.Although extensive experimental, theoretical and computational work has been devoted to study the nature of the interaction between silica and water, at the molecular level a complete understanding of silica-water systems has not been reached. Contact angle computations...... dynamics (MD) simulations of a hydrophilic air-water-silica system using the MD package FASTTUBE. We employ quantum chemistry calculation to obtain air-silica interaction parameters for the simulations. Our simulations are based in the following force fields: i) The silica-silica interaction is based...... of water droplets on silica surfaces offers a useful fundamental and quantitative measurement in order to study chemical and physical properties of water-silica systems. For hydrophobic systems the static and dynamic properties of the fluid-solid interface are influenced by the presence of air. Hence...

  3. Simulation of the Dynamic Inefficiency of the CMS Pixel Detector

    CERN Document Server

    INSPIRE-00380273

    2015-05-07

    The Pixel Detector is the innermost part of the CMS Tracker. It therefore has to prevail in the harshest environment in terms of particle fluence and radiation. There are several mechanisms that may decrease the efficiency of the detector. These are mainly caused by data acquisition (DAQ) problems and/or Single Event Upsets (SEU). Any remaining efficiency loss is referred to as the dynamic inefficiency. It is caused by various mechanisms inside the Readout Chip (ROC) and depends strongly on the data occupancy. In the 2012 data, at high values of instantaneous luminosity the inefficiency reached 2\\% (in the region closest to the interaction point) which is not negligible. In the 2015 run higher instantaneous luminosity is expected, which will result in lower efficiencies; therefore this effect needs to be understood and simulated. A data-driven method has been developed to simulate dynamic inefficiency, which has been shown to successfully simulate the effects.

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

    International Nuclear Information System (INIS)

    Wei Gu; Garcia, A.E.; Schoenborn, B.P.

    1994-01-01

    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

  5. Haptization of molecular dynamics simulation with thermal display

    International Nuclear Information System (INIS)

    Tamura, Yuichi; Fujiwara, Susumu; Nakamura, Hiroaki

    2010-01-01

    Thermal display, which is a type of haptic display, is effective in providing intuitive information of temperature. However, in many studies, the user has assumed a sitting position during the use of these devices. In contrast, the user generally watches 3D objects while standing and walking around in large-scale virtual reality system, In addition, in scientific visualization, the response time is very important for observing physical phenomena, especially for dynamic numerical simulation. One solution is to provide two types of thermal information: information about the rate of thermal change and information about the actual temperature. We propose a thermal display with two Peltier elements which can show above two pairs of information and the result (for example energy and temperature, as thermal information) of numerical simulation. Finally, we represent an example of visualizing and haptizing the result of molecular dynamics simulation. (author)

  6. 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.

  7. Molecular dynamics simulations of a lithium/sodium carbonate mixture.

    Science.gov (United States)

    Ottochian, Alistar; Ricca, Chiara; Labat, Frederic; Adamo, Carlo

    2016-03-01

    The diffusion and ionic conductivity of Li x Na1-x CO3 salt mixtures were studied by means of Molecular Dynamics (MD) simulations, using the Janssen and Tissen model (Janssen and Tissen, Mol Simul 5:83-98; 1990). These salts have received particular attention due to their central role in fuel cells technology, and reliable numerical methods that could perform as important interpretative tool of experimental data are thus required but still lacking. The chosen computational model nicely reproduces the main structural behaviour of the pure Li2CO3, Na2CO3 and K2CO3 carbonates, but also of their Li/K and Li/Na mixtures. However, it fails to accurately describe dynamic properties such as activation energies of diffusion and conduction processes, outlining the need to develop more accurate models for the simulation of molten salt carbonates.

  8. 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.

  9. Why we simulate negated information: a dynamic pragmatic account.

    Science.gov (United States)

    Tian, Ye; Breheny, Richard; Ferguson, Heather J

    2010-12-01

    A well-established finding in the simulation literature is that participants simulate the positive argument of negation soon after reading a negative sentence, prior to simulating a scene consistent with the negated sentence (Kaup, Ludtke, & Zwaan, 2006; Kaup, Yaxley, Madden, Zwaan, & Ludtke, 2007). One interpretation of this finding is that negation requires two steps to process: first represent what is being negated then "reject" that in favour of a representation of a negation-consistent state of affairs (Kaup et al., 2007). In this paper we argue that this finding with negative sentences could be a by-product of the dynamic way that language is interpreted relative to a common ground and not the way that negation is represented. We present a study based on Kaup et al. (2007) that tests the competing accounts. Our results suggest that some negative sentences are not processed in two steps, but provide support for the alternative, dynamic account.

  10. Application of cellular automata approach for cloud simulation and rendering

    Energy Technology Data Exchange (ETDEWEB)

    Christopher Immanuel, W. [Department of Physics, Vel Tech High Tech Dr. Rangarajan Dr. Sakunthala Engineering College, Tamil Nadu, Chennai 600 062 (India); Paul Mary Deborrah, S. [Research Department of Physics, The American College, Tamil Nadu, Madurai 625 002 (India); Samuel Selvaraj, R. [Research Department of Physics, Presidency College, Tamil Nadu, Chennai 600 005 (India)

    2014-03-15

    Current techniques for creating clouds in games and other real time applications produce static, homogenous clouds. These clouds, while viable for real time applications, do not exhibit an organic feel that clouds in nature exhibit. These clouds, when viewed over a time period, were able to deform their initial shape and move in a more organic and dynamic way. With cloud shape technology we should be able in the future to extend to create even more cloud shapes in real time with more forces. Clouds are an essential part of any computer model of a landscape or an animation of an outdoor scene. A realistic animation of clouds is also important for creating scenes for flight simulators, movies, games, and other. Our goal was to create a realistic animation of clouds.

  11. Application of cellular automata approach for cloud simulation and rendering

    International Nuclear Information System (INIS)

    Christopher Immanuel, W.; Paul Mary Deborrah, S.; Samuel Selvaraj, R.

    2014-01-01

    Current techniques for creating clouds in games and other real time applications produce static, homogenous clouds. These clouds, while viable for real time applications, do not exhibit an organic feel that clouds in nature exhibit. These clouds, when viewed over a time period, were able to deform their initial shape and move in a more organic and dynamic way. With cloud shape technology we should be able in the future to extend to create even more cloud shapes in real time with more forces. Clouds are an essential part of any computer model of a landscape or an animation of an outdoor scene. A realistic animation of clouds is also important for creating scenes for flight simulators, movies, games, and other. Our goal was to create a realistic animation of clouds

  12. Probing the limits of metal plasticity with molecular dynamics simulations

    Science.gov (United States)

    Zepeda-Ruiz, Luis A.; Stukowski, Alexander; Oppelstrup, Tomas; Bulatov, Vasily V.

    2017-10-01

    Ordinarily, the strength and plasticity properties of a metal are defined by dislocations--line defects in the crystal lattice whose motion results in material slippage along lattice planes. Dislocation dynamics models are usually used as mesoscale proxies for true atomistic dynamics, which are computationally expensive to perform routinely. However, atomistic simulations accurately capture every possible mechanism of material response, resolving every ``jiggle and wiggle'' of atomic motion, whereas dislocation dynamics models do not. Here we present fully dynamic atomistic simulations of bulk single-crystal plasticity in the body-centred-cubic metal tantalum. Our goal is to quantify the conditions under which the limits of dislocation-mediated plasticity are reached and to understand what happens to the metal beyond any such limit. In our simulations, the metal is compressed at ultrahigh strain rates along its [001] crystal axis under conditions of constant pressure, temperature and strain rate. To address the complexity of crystal plasticity processes on the length scales (85-340 nm) and timescales (1 ns-1μs) that we examine, we use recently developed methods of in situ computational microscopy to recast the enormous amount of transient trajectory data generated in our simulations into a form that can be analysed by a human. Our simulations predict that, on reaching certain limiting conditions of strain, dislocations alone can no longer relieve mechanical loads; instead, another mechanism, known as deformation twinning (the sudden re-orientation of the crystal lattice), takes over as the dominant mode of dynamic response. Below this limit, the metal assumes a strain-path-independent steady state of plastic flow in which the flow stress and the dislocation density remain constant as long as the conditions of straining thereafter remain unchanged. In this distinct state, tantalum flows like a viscous fluid while retaining its crystal lattice and remaining a strong

  13. Simulation language of DSNP: dynamic simulator for nuclear power-plants

    International Nuclear Information System (INIS)

    Saphier, D.

    1978-09-01

    The Dynamic Simulator for Nuclear Power-plants (DSNP) is a system of programs and data sets by which a nuclear power plant or part thereof can be simulated at different levels of sophistication. The acronym DSNP is used interchangeably for the DSNP language, for the DSNP precompiler, for the DSNP libraries, and for the DSNP document generator. The DSNP language is a set of simple block oriented statements, which together with the appropriate data, comprise a simulation of a nuclear power plant. The majority of the DSNP statements will result in the inclusion of a simulated physical module into the program. FORTRAN statements can be inserted with no restrictions among DSNP statements

  14. Rarefield gas dynamics fundamentals, simulations and micro flows

    CERN Document Server

    Shen, Ching

    2006-01-01

    This book elucidates the methods of molecular gas dynamics or rarefied gas dynamics which treat the problems of gas flows when the discrete molecular effects of the gas prevail under the circumstances of low density, the emphasis being on the basis of the methods, the direct simulation Monte Carlo method applied to the simulation of non-equilibrium effects and the frontier subjects related to low speed microscale rarefied gas flows. It provides a solid basis for the study of molecular gas dynamics for senior students and graduates in the aerospace and mechanical engineering departments of universities and colleges. It gives a general acquaintance of modern developments of rarefied gas dynamics in various regimes and leads to the frontier topics of non-equilibrium rarefied gas dynamics and low speed microscale gas dynamics. It will be also of benefit to the scientific and technical researchers engaged in aerospace high altitude aerodynamic force and heating design and in the research on gas flow in MEMS.

  15. Dynamical systems with applications using Maple

    CERN Document Server

    Lynch, Stephen

    2001-01-01

    "The text treats a remarkable spectrum of topics and has a little for everyone. It can serve as an introduction to many of the topics of dynamical systems, and will help even the most jaded reader, such as this reviewer, enjoy some of the interactive aspects of studying dynamics using Maple." —UK Nonlinear News (Review of First Edition) "The book will be useful for all kinds of dynamical systems courses…. [It] shows the power of using a computer algebra program to study dynamical systems, and, by giving so many worked examples, provides ample opportunity for experiments. … [It] is well written and a pleasure to read, which is helped by its attention to historical background." —Mathematical Reviews (Review of First Edition) Since the first edition of this book was published in 2001, Maple™ has evolved from Maple V into Maple 13. Accordingly, this new edition has been thoroughly updated and expanded to include more applications, examples, and exercises, all with solutions; two new chapters on neural n...

  16. 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.

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

    International Nuclear Information System (INIS)

    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

  18. Fast Simulation of Dynamic Ultrasound Images Using the GPU.

    Science.gov (United States)

    Storve, Sigurd; Torp, Hans

    2017-10-01

    Simulated ultrasound data is a valuable tool for development and validation of quantitative image analysis methods in echocardiography. Unfortunately, simulation time can become prohibitive for phantoms consisting of a large number of point scatterers. The COLE algorithm by Gao et al. is a fast convolution-based simulator that trades simulation accuracy for improved speed. We present highly efficient parallelized CPU and GPU implementations of the COLE algorithm with an emphasis on dynamic simulations involving moving point scatterers. We argue that it is crucial to minimize the amount of data transfers from the CPU to achieve good performance on the GPU. We achieve this by storing the complete trajectories of the dynamic point scatterers as spline curves in the GPU memory. This leads to good efficiency when simulating sequences consisting of a large number of frames, such as B-mode and tissue Doppler data for a full cardiac cycle. In addition, we propose a phase-based subsample delay technique that efficiently eliminates flickering artifacts seen in B-mode sequences when COLE is used without enough temporal oversampling. To assess the performance, we used a laptop computer and a desktop computer, each equipped with a multicore Intel CPU and an NVIDIA GPU. Running the simulator on a high-end TITAN X GPU, we observed two orders of magnitude speedup compared to the parallel CPU version, three orders of magnitude speedup compared to simulation times reported by Gao et al. in their paper on COLE, and a speedup of 27000 times compared to the multithreaded version of Field II, using numbers reported in a paper by Jensen. We hope that by releasing the simulator as an open-source project we will encourage its use and further development.

  19. 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. Copyright © 2016 Elsevier Ltd. All rights reserved.

  20. Simulation of noisy dynamical system by Deep Learning

    Science.gov (United States)

    Yeo, Kyongmin

    2017-11-01

    Deep learning has attracted huge attention due to its powerful representation capability. However, most of the studies on deep learning have been focused on visual analytics or language modeling and the capability of the deep learning in modeling dynamical systems is not well understood. In this study, we use a recurrent neural network to model noisy nonlinear dynamical systems. In particular, we use a long short-term memory (LSTM) network, which constructs internal nonlinear dynamics systems. We propose a cross-entropy loss with spatial ridge regularization to learn a non-stationary conditional probability distribution from a noisy nonlinear dynamical system. A Monte Carlo procedure to perform time-marching simulations by using the LSTM is presented. The behavior of the LSTM is studied by using noisy, forced Van der Pol oscillator and Ikeda equation.

  1. 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.

  2. Efficient Neural Network Modeling for Flight and Space Dynamics Simulation

    Directory of Open Access Journals (Sweden)

    Ayman Hamdy Kassem

    2011-01-01

    Full Text Available This paper represents an efficient technique for neural network modeling of flight and space dynamics simulation. The technique will free the neural network designer from guessing the size and structure for the required neural network model and will help to minimize the number of neurons. For linear flight/space dynamics systems, the technique can find the network weights and biases directly by solving a system of linear equations without the need for training. Nonlinear flight dynamic systems can be easily modeled by training its linearized models keeping the same network structure. The training is fast, as it uses the linear system knowledge to speed up the training process. The technique is tested on different flight/space dynamic models and showed promising results.

  3. Dynamical systems with applications using Mathematica

    CERN Document Server

    Lynch, Stephen

    2017-01-01

    This textbook, now in its second edition, provides a broad introduction to the theory and practice of both continuous and discrete dynamical systems with the aid of the Mathematica software suite. Taking a hands-on approach, the reader is guided from basic concepts to modern research topics. Emphasized throughout are numerous applications to biology, chemical kinetics, economics, electronics, epidemiology, nonlinear optics, mechanics, population dynamics, and neural networks. The book begins with an efficient tutorial introduction to Mathematica, enabling new users to become familiar with the program, while providing a good reference source for experts. Working Mathematica notebooks will be available at: http://library.wolfram.com/infocenter/Books/9563/ The author has focused on breadth of coverage rather than fine detail, with theorems and proofs being kept to a minimum, though references are included for the inquisitive reader. The book is intended for senior undergraduate and graduate students as well as w...

  4. Extracting Markov Models of Peptide Conformational Dynamics from Simulation Data.

    Science.gov (United States)

    Schultheis, Verena; Hirschberger, Thomas; Carstens, Heiko; Tavan, Paul

    2005-07-01

    A high-dimensional time series obtained by simulating a complex and stochastic dynamical system (like a peptide in solution) may code an underlying multiple-state Markov process. We present a computational approach to most plausibly identify and reconstruct this process from the simulated trajectory. Using a mixture of normal distributions we first construct a maximum likelihood estimate of the point density associated with this time series and thus obtain a density-oriented partition of the data space. This discretization allows us to estimate the transfer operator as a matrix of moderate dimension at sufficient statistics. A nonlinear dynamics involving that matrix and, alternatively, a deterministic coarse-graining procedure are employed to construct respective hierarchies of Markov models, from which the model most plausibly mapping the generating stochastic process is selected by consideration of certain observables. Within both procedures the data are classified in terms of prototypical points, the conformations, marking the various Markov states. As a typical example, the approach is applied to analyze the conformational dynamics of a tripeptide in solution. The corresponding high-dimensional time series has been obtained from an extended molecular dynamics simulation.

  5. High-frequency intrinsic dynamics of the electrocaloric effect from direct atomistic simulations

    Science.gov (United States)

    Lisenkov, S.; Ponomareva, I.

    2018-05-01

    We propose a computational methodology capable of harvesting isothermal heat and entropy change in molecular dynamics simulations. The methodology is applied to study high-frequency dynamics of the electrocaloric effect (ECE) in ferroelectric PbTiO3. ECE is associated with a reversible change in temperature under adiabatic application of electric field or with a reversible change in entropy under isothermal application of the electric field. Accurate assessment of electrocaloric performance requires the knowledge of three quantities: isothermal heat, isothermal entropy change, and adiabatic temperature change. Our methodology allows computations of all these quantities directly, that is, without restoring to the reversible thermodynamical models. Consequently, it captures both reversible and irreversible effects, which is critical for ECE simulations. The approach is well suited to address the dynamics of the ECE, which so far remains underexplored. We report the following basic features of the intrinsic dynamics of ECE: (i) the ECE is independent of the electric field frequency, rate of application, or field profile; (ii) the effect persists up to the frequencies associated with the onset of dielectric losses and deteriorates from there due to the creation of irreversible entropy; and (iii) in the vicinity of the phase transition and in the paraelectric phase the onset of irreversible dynamics occurs at lower frequency as compared to the ferroelectric phase. The latter is attributed to lower intrinsic soft-mode frequencies and and larger losses in the paraelectric phase.

  6. Application of the dynamic characterization of metals in automotive industry

    Science.gov (United States)

    D'Aiuto, Fabio; De Caro, Daniele; Federici, Claudio; Tedesco, Michele M.; Ziggiotti, Alessandro; Cadoni, Ezio

    2015-09-01

    This paper presents the experimental methodology used by R&D EMEA - Global Materials Labs Department to test metals at high strain rate of 500 s-1. The implementation of dynamic results in commercial FEM Software LS - DYNA for crash simulation are presented. The effects of the strain rate on the tensile properties of metals, used in automotive field, are evaluated using results obtained from a direct tension split Hopkinson bar, built in collaboration with the University of Applied Sciences of Southern Switzerland DynaMat Lab. Finally the complete mechanical characterization of the Magnesium alloy AZ31B is presented, from static up to dynamic tests, showing its applications in FCA (Fiat Chrysler Automobiles), problems and future developments.

  7. Dynamics and Chemistry in Jovian Atmospheres: 2D Hydrodynamical Simulations

    Science.gov (United States)

    Bordwell, B. R.; Brown, B. P.; Oishi, J.

    2016-12-01

    A key component of our understanding of the formation and evolution of planetary systems is chemical composition. Problematically, however, in the atmospheres of cooler gas giants, dynamics on the same timescale as chemical reactions pull molecular abundances out of thermochemical equilibrium. These disequilibrium abundances are treated using what is known as the "quench" approximation, based upon the mixing length theory of convection. The validity of this approximation is questionable, though, as the atmospheres of gas giants encompass two distinct dynamic regimes: convective and radiative. To resolve this issue, we conduct 2D hydrodynamical simulations using the state-of-the-art pseudospectral simulation framework Dedalus. In these simulations, we solve the fully compressible equations of fluid motion in a local slab geometry that mimics the structure of a planetary atmosphere (convective zone underlying a radiative zone). Through the inclusion of passive tracers, we explore the transport properties of both regimes, and assess the validity of the classical eddy diffusion parameterization. With the addition of active tracers, we examine the interactions between dynamical and chemical processes, and generate prescriptions for the observational community. By providing insight into mixing and feedback mechanisms in Jovian atmospheres, this research lays a solid foundation for future global simulations and the construction of physically-sound models for current and future observations.

  8. Molecular quantum dynamics. From theory to applications

    International Nuclear Information System (INIS)

    Gatti, Fabien

    2014-01-01

    An educational and accessible introduction to the field of molecular quantum dynamics. Illustrates the importance of the topic for broad areas of science: from astrophysics and the physics of the atmosphere, over elementary processes in chemistry, to biological processes. Presents chosen examples of striking applications, highlighting success stories, summarized by the internationally renowned experts. Including a foreword by Lorenz Cederbaum (University Heidelberg, Germany). This book focuses on current applications of molecular quantum dynamics. Examples from all main subjects in the field, presented by the internationally renowned experts, illustrate the importance of the domain. Recent success in helping to understand experimental observations in fields like heterogeneous catalysis, photochemistry, reactive scattering, optical spectroscopy, or femto- and attosecond chemistry and spectroscopy underline that nuclear quantum mechanical effects affect many areas of chemical and physical research. In contrast to standard quantum chemistry calculations, where the nuclei are treated classically, molecular quantum dynamics can cover quantum mechanical effects in their motion. Many examples, ranging from fundamental to applied problems, are known today that are impacted by nuclear quantum mechanical effects, including phenomena like tunneling, zero point energy effects, or non-adiabatic transitions. Being important to correctly understand many observations in chemical, organic and biological systems, or for the understanding of molecular spectroscopy, the range of applications covered in this book comprises broad areas of science: from astrophysics and the physics and chemistry of the atmosphere, over elementary processes in chemistry, to biological processes (such as the first steps of photosynthesis or vision). Nevertheless, many researchers refrain from entering this domain. The book ''Molecular Quantum Dynamics'' offers them an accessible introduction. Although the

  9. Molecular quantum dynamics. From theory to applications

    Energy Technology Data Exchange (ETDEWEB)

    Gatti, Fabien (ed.) [Montpellier 2 Univ. (France). Inst. Charles Gerhardt - CNRS 5253

    2014-09-01

    An educational and accessible introduction to the field of molecular quantum dynamics. Illustrates the importance of the topic for broad areas of science: from astrophysics and the physics of the atmosphere, over elementary processes in chemistry, to biological processes. Presents chosen examples of striking applications, highlighting success stories, summarized by the internationally renowned experts. Including a foreword by Lorenz Cederbaum (University Heidelberg, Germany). This book focuses on current applications of molecular quantum dynamics. Examples from all main subjects in the field, presented by the internationally renowned experts, illustrate the importance of the domain. Recent success in helping to understand experimental observations in fields like heterogeneous catalysis, photochemistry, reactive scattering, optical spectroscopy, or femto- and attosecond chemistry and spectroscopy underline that nuclear quantum mechanical effects affect many areas of chemical and physical research. In contrast to standard quantum chemistry calculations, where the nuclei are treated classically, molecular quantum dynamics can cover quantum mechanical effects in their motion. Many examples, ranging from fundamental to applied problems, are known today that are impacted by nuclear quantum mechanical effects, including phenomena like tunneling, zero point energy effects, or non-adiabatic transitions. Being important to correctly understand many observations in chemical, organic and biological systems, or for the understanding of molecular spectroscopy, the range of applications covered in this book comprises broad areas of science: from astrophysics and the physics and chemistry of the atmosphere, over elementary processes in chemistry, to biological processes (such as the first steps of photosynthesis or vision). Nevertheless, many researchers refrain from entering this domain. The book ''Molecular Quantum Dynamics'' offers them an accessible

  10. Integration of Continuous-Time Dynamics in a Spiking Neural Network Simulator

    Directory of Open Access Journals (Sweden)

    Jan Hahne

    2017-05-01

    Full Text Available Contemporary modeling approaches to the dynamics of neural networks include two important classes of models: biologically grounded spiking neuron models and functionally inspired rate-based units. We present a unified simulation framework that supports the combination of the two for multi-scale modeling, enables the quantitative validation of mean-field approaches by spiking network simulations, and provides an increase in reliability by usage of the same simulation code and the same network model specifications for both model classes. While most spiking simulations rely on the communication of discrete events, rate models require time-continuous interactions between neurons. Exploiting the conceptual similarity to the inclusion of gap junctions in spiking network simulations, we arrive at a reference implementation of instantaneous and delayed interactions between rate-based models in a spiking network simulator. The separation of rate dynamics from the general connection and communication infrastructure ensures flexibility of the framework. In addition to the standard implementation we present an iterative approach based on waveform-relaxation techniques to reduce communication and increase performance for large-scale simulations of rate-based models with instantaneous interactions. Finally we demonstrate the broad applicability of the framework by considering various examples from the literature, ranging from random networks to neural-field models. The study provides the prerequisite for interactions between rate-based and spiking models in a joint simulation.

  11. Integration of Continuous-Time Dynamics in a Spiking Neural Network Simulator.

    Science.gov (United States)

    Hahne, Jan; Dahmen, David; Schuecker, Jannis; Frommer, Andreas; Bolten, Matthias; Helias, Moritz; Diesmann, Markus

    2017-01-01

    Contemporary modeling approaches to the dynamics of neural networks include two important classes of models: biologically grounded spiking neuron models and functionally inspired rate-based units. We present a unified simulation framework that supports the combination of the two for multi-scale modeling, enables the quantitative validation of mean-field approaches by spiking network simulations, and provides an increase in reliability by usage of the same simulation code and the same network model specifications for both model classes. While most spiking simulations rely on the communication of discrete events, rate models require time-continuous interactions between neurons. Exploiting the conceptual similarity to the inclusion of gap junctions in spiking network simulations, we arrive at a reference implementation of instantaneous and delayed interactions between rate-based models in a spiking network simulator. The separation of rate dynamics from the general connection and communication infrastructure ensures flexibility of the framework. In addition to the standard implementation we present an iterative approach based on waveform-relaxation techniques to reduce communication and increase performance for large-scale simulations of rate-based models with instantaneous interactions. Finally we demonstrate the broad applicability of the framework by considering various examples from the literature, ranging from random networks to neural-field models. The study provides the prerequisite for interactions between rate-based and spiking models in a joint simulation.

  12. Simulation of plume dynamics by the Lattice Boltzmann Method

    Science.gov (United States)

    Mora, Peter; Yuen, David A.

    2017-09-01

    The Lattice Boltzmann Method (LBM) is a semi-microscopic method to simulate fluid mechanics by modelling distributions of particles moving and colliding on a lattice. We present 2-D simulations using the LBM of a fluid in a rectangular box being heated from below, and cooled from above, with a Rayleigh of Ra = 108, similar to current estimates of the Earth's mantle, and a Prandtl number of 5000. At this Prandtl number, the flow is found to be in the non-inertial regime where the inertial terms denoted I ≪ 1. Hence, the simulations presented lie within the regime of relevance for geodynamical problems. We obtain narrow upwelling plumes with mushroom heads and chutes of downwelling fluid as expected of a flow in the non-inertial regime. The method developed demonstrates that the LBM has great potential for simulating thermal convection and plume dynamics relevant to geodynamics, albeit with some limitations.

  13. Molecular dynamics simulation of amplitude modulation atomic force microscopy

    International Nuclear Information System (INIS)

    Hu, Xiaoli; Martini, Ashlie; Egberts, Philip; Dong, Yalin

    2015-01-01

    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. (paper)

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

    Science.gov (United States)

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

    2005-01-01

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

  15. Insights into structural and dynamical features of water at halloysite interfaces probed by DFT and classical molecular dynamics simulations.

    Science.gov (United States)

    Presti, Davide; Pedone, Alfonso; Mancini, Giordano; Duce, Celia; Tiné, Maria Rosaria; Barone, Vincenzo

    2016-01-21

    Density functional theory calculations and classical molecular dynamics simulations have been used to investigate the structure and dynamics of water molecules on kaolinite surfaces and confined in the interlayer of a halloysite model of nanometric dimension. The first technique allowed us to accurately describe the structure of the tetrahedral-octahedral slab of kaolinite in vacuum and in interaction with water molecules and to assess the performance of two widely employed empirical force fields to model water/clay interfaces. Classical molecular dynamics simulations were used to study the hydrogen bond network structure and dynamics of water adsorbed on kaolinite surfaces and confined in the halloysite interlayer. The results are in nice agreement with the few experimental data available in the literature, showing a pronounced ordering and reduced mobility of water molecules at the hydrophilic octahedral surfaces of kaolinite and confined in the halloysite interlayer, with respect to water interacting with the hydrophobic tetrahedral surfaces and in the bulk. Finally, this investigation provides new atomistic insights into the structural and dynamical properties of water-clay interfaces, which are of fundamental importance for both natural processes and industrial applications.

  16. Statistical Measures to Quantify Similarity between Molecular Dynamics Simulation Trajectories

    Directory of Open Access Journals (Sweden)

    Jenny Farmer

    2017-11-01

    Full Text Available Molecular dynamics simulation is commonly employed to explore protein dynamics. Despite the disparate timescales between functional mechanisms and molecular dynamics (MD trajectories, functional differences are often inferred from differences in conformational ensembles between two proteins in structure-function studies that investigate the effect of mutations. A common measure to quantify differences in dynamics is the root mean square fluctuation (RMSF about the average position of residues defined by C α -atoms. Using six MD trajectories describing three native/mutant pairs of beta-lactamase, we make comparisons with additional measures that include Jensen-Shannon, modifications of Kullback-Leibler divergence, and local p-values from 1-sample Kolmogorov-Smirnov tests. These additional measures require knowing a probability density function, which we estimate by using a nonparametric maximum entropy method that quantifies rare events well. The same measures are applied to distance fluctuations between C α -atom pairs. Results from several implementations for quantitative comparison of a pair of MD trajectories are made based on fluctuations for on-residue and residue-residue local dynamics. We conclude that there is almost always a statistically significant difference between pairs of 100 ns all-atom simulations on moderate-sized proteins as evident from extraordinarily low p-values.

  17. Probabilistic simulation applications to reliability assessments

    International Nuclear Information System (INIS)

    Miller, Ian; Nutt, Mark W.; Hill, Ralph S. III

    2003-01-01

    Probabilistic risk/reliability (PRA) analyses for engineered systems are conventionally based on fault-tree methods. These methods are mature and efficient, and are well suited to systems consisting of interacting components with known, low probabilities of failure. Even complex systems, such as nuclear power plants or aircraft, are modeled by the careful application of these approaches. However, for systems that may evolve in complex and nonlinear ways, and where the performance of components may be a sensitive function of the history of their working environments, fault-tree methods can be very demanding. This paper proposes an alternative method of evaluating such systems, based on probabilistic simulation using intelligent software objects to represent the components of such systems. Using a Monte Carlo approach, simulation models can be constructed from relatively simple interacting objects that capture the essential behavior of the components that they represent. Such models are capable of reflecting the complex behaviors of the systems that they represent in a natural and realistic way. (author)

  18. Computer simulations of liquid crystals: Defects, deformations and dynamics

    Science.gov (United States)

    Billeter, Jeffrey Lee

    1999-11-01

    Computer simulations play an increasingly important role in investigating fundamental issues in the physics of liquid crystals. Presented here are the results of three projects which utilize the unique power of simulations to probe questions which neither theory nor experiment can adequately answer. Throughout, we use the (generalized) Gay-Berne model, a widely-used phenomenological potential which captures the essential features of the anisotropic mesogen shapes and interactions. First, we used a Molecular Dynamics simulation with 65536 Gay-Berne particles to study the behaviors of topological defects in a quench from the isotropic to the nematic phase. Twist disclination loops were the dominant defects, and we saw evidence for dynamical scaling. We observed the loops separating, combining and collapsing, and we also observed numerous non-singular type-1 lines which appeared to be intimately involved with many of the loop processes. Second, we used a Molecular Dynamics simulation of a sphere embedded in a system of 2048 Gay-Berne particles to study the effects of radial anchoring of the molecules at the sphere's surface. A saturn ring defect configuration was observed, and the ring caused a driven sphere (modelling the falling ball experiment) to experience an increased resistance as it moved through the nematic. Deviations from a linear relationship between the driving force and the terminal speed are attributed to distortions of the saturn ring which we observed. The existence of the saturn ring confirms theoretical predictions for small spheres. Finally, we constructed a model for wedge-shaped molecules and used a linear response approach in a Monte Carlo simulation to investigate the flexoelectric behavior of a system of 256 such wedges. Novel potential models as well as novel analytical and visualization techniques were developed for these projects. Once again, the emphasis throughout was to investigate questions which simulations alone can adequately answer.

  19. Dynamic Analysis of Mobile Device Applications

    Energy Technology Data Exchange (ETDEWEB)

    Corey Thuen

    2013-01-01

    The On-Device Dynamic Analysis of Mobile Applications (ODAMA) project was started in an effort to protect mobile devices used in Industrial Control Systems (ICS) from cyber attack. Because mobile devices hide as much of the “computer” as possible, the user’s ability to assess the software running on their system is limited. The research team chose Google’s Android platform for this initial research because it is open source and it would give us freedom in our approach, including the ability to modify the mobile device’s operating system itself. The research team concluded that a Privileged Application was the right approach, and the result was ODAMA. This project is an important piece of the work to secure the expanding use of mobile devices with our nation’s critical infrastructure.

  20. Quantum dynamical simulations of local field enhancement in metal nanoparticles.

    Science.gov (United States)

    Negre, Christian F A; Perassi, Eduardo M; Coronado, Eduardo A; Sánchez, Cristián G

    2013-03-27

    Field enhancements (Γ) around small Ag nanoparticles (NPs) are calculated using a quantum dynamical simulation formalism and the results are compared with electrodynamic simulations using the discrete dipole approximation (DDA) in order to address the important issue of the intrinsic atomistic structure of NPs. Quite remarkably, in both quantum and classical approaches the highest values of Γ are located in the same regions around single NPs. However, by introducing a complete atomistic description of the metallic NPs in optical simulations, a different pattern of the Γ distribution is obtained. Knowing the correct pattern of the Γ distribution around NPs is crucial for understanding the spectroscopic features of molecules inside hot spots. The enhancement produced by surface plasmon coupling is studied by using both approaches in NP dimers for different inter-particle distances. The results show that the trend of the variation of Γ versus inter-particle distance is different for classical and quantum simulations. This difference is explained in terms of a charge transfer mechanism that cannot be obtained with classical electrodynamics. Finally, time dependent distribution of the enhancement factor is simulated by introducing a time dependent field perturbation into the Hamiltonian, allowing an assessment of the localized surface plasmon resonance quantum dynamics.

  1. Using system dynamics simulation for assessment of hydropower system safety

    Science.gov (United States)

    King, L. M.; Simonovic, S. P.; Hartford, D. N. D.

    2017-08-01

    Hydropower infrastructure systems are complex, high consequence structures which must be operated safely to avoid catastrophic impacts to human life, the environment, and the economy. Dam safety practitioners must have an in-depth understanding of how these systems function under various operating conditions in order to ensure the appropriate measures are taken to reduce system vulnerability. Simulation of system operating conditions allows modelers to investigate system performance from the beginning of an undesirable event to full system recovery. System dynamics simulation facilitates the modeling of dynamic interactions among complex arrangements of system components, providing outputs of system performance that can be used to quantify safety. This paper presents the framework for a modeling approach that can be used to simulate a range of potential operating conditions for a hydropower infrastructure system. Details of the generic hydropower infrastructure system simulation model are provided. A case study is used to evaluate system outcomes in response to a particular earthquake scenario, with two system safety performance measures shown. Results indicate that the simulation model is able to estimate potential measures of system safety which relate to flow conveyance and flow retention. A comparison of operational and upgrade strategies is shown to demonstrate the utility of the model for comparing various operational response strategies, capital upgrade alternatives, and maintenance regimes. Results show that seismic upgrades to the spillway gates provide the largest improvement in system performance for the system and scenario of interest.

  2. The molecular dynamics simulation of ion-induced ripple growth

    International Nuclear Information System (INIS)

    Suele, P.; Heinig, K.-H.

    2009-01-01

    The wavelength-dependence of ion-sputtering induced growth of repetitive nanostructures, such as ripples has been studied by molecular dynamics (MD) simulations in Si. The early stage of the ion erosion driven development of ripples has been simulated on prepatterned Si stripes with a wavy surface. The time evolution of the height function and amplitude of the sinusoidal surface profile has been followed by simulated ion-sputtering. According to Bradley-Harper (BH) theory, we expect correlation between the wavelength of ripples and the stability of them. However, we find that in the small ripple wavelength (λ) regime BH theory fails to reproduce the results obtained by molecular dynamics. We find that at short wavelengths (λ 35 nm is stabilized in accordance with the available experimental results. According to the simulations, few hundreds of ion impacts in λ long and few nanometers wide Si ripples are sufficient for reaching saturation in surface growth for for λ>35 nm ripples. In another words, ripples in the long wavelength limit seems to be stable against ion-sputtering. A qualitative comparison of our simulation results with recent experimental data on nanopatterning under irradiation is attempted.

  3. A novel energy conversion based method for velocity correction in molecular dynamics simulations

    Energy Technology Data Exchange (ETDEWEB)

    Jin, Hanhui [School of Aeronautics and Astronautics, Zhejiang University, Hangzhou 310027 (China); Collaborative Innovation Center of Advanced Aero-Engine, Hangzhou 310027 (China); Liu, Ningning [School of Aeronautics and Astronautics, Zhejiang University, Hangzhou 310027 (China); Ku, Xiaoke, E-mail: xiaokeku@zju.edu.cn [School of Aeronautics and Astronautics, Zhejiang University, Hangzhou 310027 (China); Fan, Jianren [State Key Laboratory of Clean Energy Utilization, Zhejiang University, Hangzhou 310027 (China)

    2017-05-01

    Molecular dynamics (MD) simulation has become an important tool for studying micro- or nano-scale dynamics and the statistical properties of fluids and solids. In MD simulations, there are mainly two approaches: equilibrium and non-equilibrium molecular dynamics (EMD and NEMD). In this paper, a new energy conversion based correction (ECBC) method for MD is developed. Unlike the traditional systematic correction based on macroscopic parameters, the ECBC method is developed strictly based on the physical interaction processes between the pair of molecules or atoms. The developed ECBC method can apply to EMD and NEMD directly. While using MD with this method, the difference between the EMD and NEMD is eliminated, and no macroscopic parameters such as external imposed potentials or coefficients are needed. With this method, many limits of using MD are lifted. The application scope of MD is greatly extended.

  4. Cognitive modeling and dynamic probabilistic simulation of operating crew response to complex system accidents

    International Nuclear Information System (INIS)

    Chang, Y.H.J.; Mosleh, A.

    2007-01-01

    This is the last in a series of five papers that discuss the Information Decision and Action in Crew (IDAC) context for human reliability analysis (HRA) and example application. The model is developed to probabilistically predict the responses of the control room operating crew in nuclear power plants during an accident, for use in probabilistic risk assessments (PRA). The operator response spectrum includes cognitive, emotional, and physical activities during the course of an accident. This paper describes a dynamic PRA computer simulation program, accident dynamics simulator (ADS), developed in part to implement the IDAC model. This paper also provides a detailed example of implementing a simpler version of IDAC, compared with the IDAC model discussed in the first four papers of this series, to demonstrate the practicality of integrating a detailed cognitive HRA model within a dynamic PRA framework

  5. Structure, dynamics, and function of the monooxygenase P450 BM-3: insights from computer simulations studies

    International Nuclear Information System (INIS)

    Roccatano, Danilo

    2015-01-01

    The monooxygenase P450 BM-3 is a NADPH-dependent fatty acid hydroxylase enzyme isolated from soil bacterium Bacillus megaterium. As a pivotal member of cytochrome P450 superfamily, it has been intensely studied for the comprehension of structure–dynamics–function relationships in this class of enzymes. In addition, due to its peculiar properties, it is also a promising enzyme for biochemical and biomedical applications. However, despite the efforts, the full understanding of the enzyme structure and dynamics is not yet achieved. Computational studies, particularly molecular dynamics (MD) simulations, have importantly contributed to this endeavor by providing new insights at an atomic level regarding the correlations between structure, dynamics, and function of the protein. This topical review summarizes computational studies based on MD simulations of the cytochrome P450 BM-3 and gives an outlook on future directions. (topical review)

  6. A novel energy conversion based method for velocity correction in molecular dynamics simulations

    International Nuclear Information System (INIS)

    Jin, Hanhui; Liu, Ningning; Ku, Xiaoke; Fan, Jianren

    2017-01-01

    Molecular dynamics (MD) simulation has become an important tool for studying micro- or nano-scale dynamics and the statistical properties of fluids and solids. In MD simulations, there are mainly two approaches: equilibrium and non-equilibrium molecular dynamics (EMD and NEMD). In this paper, a new energy conversion based correction (ECBC) method for MD is developed. Unlike the traditional systematic correction based on macroscopic parameters, the ECBC method is developed strictly based on the physical interaction processes between the pair of molecules or atoms. The developed ECBC method can apply to EMD and NEMD directly. While using MD with this method, the difference between the EMD and NEMD is eliminated, and no macroscopic parameters such as external imposed potentials or coefficients are needed. With this method, many limits of using MD are lifted. The application scope of MD is greatly extended.

  7. The architecture of Newton, a general-purpose dynamics simulator

    Science.gov (United States)

    Cremer, James F.; Stewart, A. James

    1989-01-01

    The architecture for Newton, a general-purpose system for simulating the dynamics of complex physical objects, is described. The system automatically formulates and analyzes equations of motion, and performs automatic modification of this system equations when necessitated by changes in kinematic relationships between objects. Impact and temporary contact are handled, although only using simple models. User-directed influence of simulations is achieved using Newton's module, which can be used to experiment with the control of many-degree-of-freedom articulated objects.

  8. Computational fluid dynamics simulations of light water reactor flows

    International Nuclear Information System (INIS)

    Tzanos, C.P.; Weber, D.P.

    1999-01-01

    Advances in computational fluid dynamics (CFD), turbulence simulation, and parallel computing have made feasible the development of three-dimensional (3-D) single-phase and two-phase flow CFD codes that can simulate fluid flow and heat transfer in realistic reactor geometries with significantly reduced reliance, especially in single phase, on empirical correlations. The objective of this work was to assess the predictive power and computational efficiency of a CFD code in the analysis of a challenging single-phase light water reactor problem, as well as to identify areas where further improvements are needed

  9. Molecular Dynamics Simulation Studies of Caffeine Aggregation in Aqueous Solution

    OpenAIRE

    Tavagnacco, Letizia; Schnupf, Udo; Mason, Philip E.; Saboungi, Marie-Louise; Cesàro, Attilio; Brady, John W.

    2011-01-01

    Molecular dynamics simulations were carried out on a system of eight independent caffeine molecules in a periodic box of water at 300 K, representing a solution near the solubility limit for caffeine at room temperature, using a newly-developed CHARMM-type force field for caffeine in water. Simulations were also conducted for single caffeine molecules in water using two different water models (TIP3P and TIP4P). Water was found to structure in a complex fashion around the planar caffeine molec...

  10. 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.

  11. Applicability of transfer tensor method for open quantum system dynamics.

    Science.gov (United States)

    Gelzinis, Andrius; Rybakovas, Edvardas; Valkunas, Leonas

    2017-12-21

    Accurate simulations of open quantum system dynamics is a long standing issue in the field of chemical physics. Exact methods exist, but are costly, while perturbative methods are limited in their applicability. Recently a new black-box type method, called transfer tensor method (TTM), was proposed [J. Cerrillo and J. Cao, Phys. Rev. Lett. 112, 110401 (2014)]. It allows one to accurately simulate long time dynamics with a numerical cost of solving a time-convolution master equation, provided many initial system evolution trajectories are obtained from some exact method beforehand. The possible time-savings thus strongly depend on the ratio of total versus initial evolution lengths. In this work, we investigate the parameter regimes where an application of TTM would be most beneficial in terms of computational time. We identify several promising parameter regimes. Although some of them correspond to cases when perturbative theories could be expected to perform well, we find that the accuracy of such approaches depends on system parameters in a more complex way than it is commonly thought. We propose that the TTM should be applied whenever system evolution is expected to be long and accuracy of perturbative methods cannot be ensured or in cases when the system under consideration does not correspond to any single perturbative regime.

  12. Polymer deformation in Brownian ratchets: theory and molecular dynamics simulations.

    Science.gov (United States)

    Kenward, Martin; Slater, Gary W

    2008-11-01

    We examine polymers in the presence of an applied asymmetric sawtooth (ratchet) potential which is periodically switched on and off, using molecular dynamics (MD) simulations with an explicit Lennard-Jones solvent. We show that the distribution of the center of mass for a polymer in a ratchet is relatively wide for potential well depths U0 on the order of several kBT. The application of the ratchet potential also deforms the polymer chains. With increasing U0 the Flory exponent varies from that for a free three-dimensional (3D) chain, nu=35 (U0=0), to that corresponding to a 2D compressed (pancake-shaped) polymer with a value of nu=34 for moderate U0. This has the added effect of decreasing a polymer's diffusion coefficient from its 3D value D3D to that of a pancaked-shaped polymer moving parallel to its minor axis D2D. The result is that a polymer then has a time-dependent diffusion coefficient D(t) during the ratchet off time. We further show that this suggests a different method to operate a ratchet, where the off time of the ratchet, toff, is defined in terms of the relaxation time of the polymer, tauR. We also derive a modified version of the Bader ratchet model [Bader, Proc. Natl. Acad. Sci. U.S.A. 96, 13165 (1999)] which accounts for this deformation and we present a simple expression to describe the time dependent diffusion coefficient D(t). Using this model we then illustrate that polymer deformation can be used to modulate polymer migration in a ratchet potential.

  13. Analyzing machupo virus-receptor binding by molecular dynamics simulations

    Directory of Open Access Journals (Sweden)

    Austin G. Meyer

    2014-02-01

    Full Text Available In many biological applications, we would like to be able to computationally predict mutational effects on affinity in protein–protein interactions. However, many commonly used methods to predict these effects perform poorly in important test cases. In particular, the effects of multiple mutations, non alanine substitutions, and flexible loops are difficult to predict with available tools and protocols. We present here an existing method applied in a novel way to a new test case; we interrogate affinity differences resulting from mutations in a host–virus protein–protein interface. We use steered molecular dynamics (SMD to computationally pull the machupo virus (MACV spike glycoprotein (GP1 away from the human transferrin receptor (hTfR1. We then approximate affinity using the maximum applied force of separation and the area under the force-versus-distance curve. We find, even without the rigor and planning required for free energy calculations, that these quantities can provide novel biophysical insight into the GP1/hTfR1 interaction. First, with no prior knowledge of the system we can differentiate among wild type and mutant complexes. Moreover, we show that this simple SMD scheme correlates well with relative free energy differences computed via free energy perturbation. Second, although the static co-crystal structure shows two large hydrogen-bonding networks in the GP1/hTfR1 interface, our simulations indicate that one of them may not be important for tight binding. Third, one viral site known to be critical for infection may mark an important evolutionary suppressor site for infection-resistant hTfR1 mutants. Finally, our approach provides a framework to compare the effects of multiple mutations, individually and jointly, on protein–protein interactions.

  14. Analyzing machupo virus-receptor binding by molecular dynamics simulations

    Science.gov (United States)

    Sawyer, Sara L.; Ellington, Andrew D.; Wilke, Claus O.

    2014-01-01

    In many biological applications, we would like to be able to computationally predict mutational effects on affinity in protein–protein interactions. However, many commonly used methods to predict these effects perform poorly in important test cases. In particular, the effects of multiple mutations, non alanine substitutions, and flexible loops are difficult to predict with available tools and protocols. We present here an existing method applied in a novel way to a new test case; we interrogate affinity differences resulting from mutations in a host–virus protein–protein interface. We use steered molecular dynamics (SMD) to computationally pull the machupo virus (MACV) spike glycoprotein (GP1) away from the human transferrin receptor (hTfR1). We then approximate affinity using the maximum applied force of separation and the area under the force-versus-distance curve. We find, even without the rigor and planning required for free energy calculations, that these quantities can provide novel biophysical insight into the GP1/hTfR1 interaction. First, with no prior knowledge of the system we can differentiate among wild type and mutant complexes. Moreover, we show that this simple SMD scheme correlates well with relative free energy differences computed via free energy perturbation. Second, although the static co-crystal structure shows two large hydrogen-bonding networks in the GP1/hTfR1 interface, our simulations indicate that one of them may not be important for tight binding. Third, one viral site known to be critical for infection may mark an important evolutionary suppressor site for infection-resistant hTfR1 mutants. Finally, our approach provides a framework to compare the effects of multiple mutations, individually and jointly, on protein–protein interactions. PMID:24624315

  15. Monte Carlo simulation for radiographic applications

    International Nuclear Information System (INIS)

    Tillack, G.R.; Bellon, C.

    2003-01-01

    Standard radiography simulators are based on the attenuation law complemented by built-up-factors (BUF) to describe the interaction of radiation with material. The assumption of BUF implies that scattered radiation reduces only the contrast in radiographic images. This simplification holds for a wide range of applications like weld inspection as known from practical experience. But only a detailed description of the different underlying interaction mechanisms is capable to explain effects like mottling or others that every radiographer has experienced in practice. The application of Monte Carlo models is capable to handle primary and secondary interaction mechanisms contributing to the image formation process like photon interactions (absorption, incoherent and coherent scattering including electron-binding effects, pair production) and electron interactions (electron tracing including X-Ray fluorescence and Bremsstrahlung production). It opens up possibilities like the separation of influencing factors and the understanding of the functioning of intensifying screen used in film radiography. The paper discusses the opportunities in applying the Monte Carlo method to investigate special features in radiography in terms of selected examples. (orig.) [de

  16. Algorithm for simulation of quantum many-body dynamics using dynamical coarse-graining

    International Nuclear Information System (INIS)

    Khasin, M.; Kosloff, R.

    2010-01-01

    An algorithm for simulation of quantum many-body dynamics having su(2) spectrum-generating algebra is developed. The algorithm is based on the idea of dynamical coarse-graining. The original unitary dynamics of the target observables--the elements of the spectrum-generating algebra--is simulated by a surrogate open-system dynamics, which can be interpreted as weak measurement of the target observables, performed on the evolving system. The open-system state can be represented by a mixture of pure states, localized in the phase space. The localization reduces the scaling of the computational resources with the Hilbert-space dimension n by factor n 3/2 (ln n) -1 compared to conventional sparse-matrix methods. The guidelines for the choice of parameters for the simulation are presented and the scaling of the computational resources with the Hilbert-space dimension of the system is estimated. The algorithm is applied to the simulation of the dynamics of systems of 2x10 4 and 2x10 6 cold atoms in a double-well trap, described by the two-site Bose-Hubbard model.

  17. Molecular dynamics simulation of radiation damage cascades in diamond

    Energy Technology Data Exchange (ETDEWEB)

    Buchan, J. T. [Department of Physics and Astronomy, Curtin University, Perth, Western Australia 6845 (Australia); Robinson, M. [Nanochemistry Research Institute, Curtin University, Perth, Western Australia 6845 (Australia); Christie, H. J.; Roach, D. L.; Ross, D. K. [Physics and Materials Research Centre, School of Computing, Science and Engineering, University of Salford, Salford, Greater Manchester M5 4WT (United Kingdom); Marks, N. A. [Department of Physics and Astronomy, Curtin University, Perth, Western Australia 6845 (Australia); Nanochemistry Research Institute, Curtin University, Perth, Western Australia 6845 (Australia)

    2015-06-28

    Radiation damage cascades in diamond are studied by molecular dynamics simulations employing the Environment Dependent Interaction Potential for carbon. Primary knock-on atom (PKA) energies up to 2.5 keV are considered and a uniformly distributed set of 25 initial PKA directions provide robust statistics. The simulations reveal the atomistic origins of radiation-resistance in diamond and provide a comprehensive computational analysis of cascade evolution and dynamics. As for the case of graphite, the atomic trajectories are found to have a fractal-like character, thermal spikes are absent and only isolated point defects are generated. Quantitative analysis shows that the instantaneous maximum kinetic energy decays exponentially with time, and that the timescale of the ballistic phase has a power-law dependence on PKA energy. Defect recombination is efficient and independent of PKA energy, with only 50% of displacements resulting in defects, superior to graphite where the same quantity is nearly 75%.

  18. 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....... The systems dynamics model essentially provides other researchers with a clear demonstration of inputs, outputs and assumptions used in the calculations. I propose, that EROI studies are supplemented with such models for clarity....... along with publications where inputs and outputs from energy systems are shown, but that is seldom or ever the case. Doing so would allow other researchers to see if energy systems or studies are actually comparable and if inputs, outputs and assumptions are the same. In this study, I demonstrate how...

  19. Atomistic Molecular Dynamics Simulations of Mitochondrial DNA Polymerase γ

    DEFF Research Database (Denmark)

    Euro, Liliya; Haapanen, Outi; Róg, Tomasz

    2017-01-01

    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......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...... changes in the enzyme structure, including (1) completion of the DNA-binding channel via a dynamic subdomain, which in the apo form blocks the catalytic site, (2) stabilization of the structure through the distal accessory β-subunit, and (3) formation of a putative transient replisome-binding platform...

  20. Dynamic modeling and simulation of a real world billiard

    International Nuclear Information System (INIS)

    Hartl, Alexandre E.; Miller, Bruce N.; 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. -- Highlights: → We create a model of a gravitational billiard that includes rotation and dissipation. → Predictions of the model are compared with the experiments of Felt and Olafsen. → The simulations correctly predict the essential features of the experiments.