WorldWideScience

Sample records for dynamic response simulations

  1. 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...

  2. Simulation of the dynamic response of radioactive material shipping package - railcar systems during coupling operations

    International Nuclear Information System (INIS)

    Fields, S.R.

    1981-12-01

    The basic equations of the computer model CARDS (Cask-Railcar Dynamic Simulator), developed for the U.S. Nuclear Regulatory Commission to simulate the dynamic behavior of radioactive material shipping package - railcar systems, are presented. A companion model, CARRS (Casks Railcar Response Spectrum Generator), that generates system response as frequency response spectra is also presented in terms of its basic equations

  3. Simulation of the dynamic response of radioactive material shipping package-railcar systems during coupling operations

    International Nuclear Information System (INIS)

    Fields, S.R.

    1983-10-01

    The basic equations of the computer model CARDS (Cask-Railcar Dynamic Simulator), developed for the US Nuclear Regulatory Commission to simulate the dynamic behavior of radioactive material shipping package - railcar systems, are presented. A companion model, CARRS (Cask Railcar Response Spectrum Generator), that generates system response as frequency response spectra is also presented in terms of its basic equations. 1 reference, 18 figures

  4. 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

  5. New Insight in Understanding the mechanical responses of polymer glasses using molecular dynamic simulation

    Science.gov (United States)

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

    The Kremer-Grest bead-spring model has been the standard model in molecular dynamics simulation of polymer glasses. However, due to current computational limitations in accessing relevant time scales in polymer glasses in a reasonable amount of CPU time, simulation of mechanical response of polymer glasses in molecular dynamic simulations requires a much higher quenching rate and deformation rate than used in experiments. Despite several orders of magnitude difference in time scale between simulation and experiment, previous studies have shown that simulations can produce meaningful results that can be directly compared with experimental results. In this work we show that by tuning the quenching rate and deformation rate relative to the segmental relaxation times, a reasonable mechanical response shows up in the glassy state. Specifically, we show a younger glass prepared with a faster quenching rate shows glassy responses only when the imposed deformation rate is proportionally higher. the National Science Foundation (DMR-1444859 and DMR-1609977).

  6. Dynamic simulation of perturbation responses in a closed-loop virtual arm model.

    Science.gov (United States)

    Du, Yu-Fan; He, Xin; Lan, Ning

    2010-01-01

    A closed-loop virtual arm (VA) model has been developed in SIMULINK environment by adding spinal reflex circuits and propriospinal neural networks to the open-loop VA model developed in early study [1]. An improved virtual muscle model (VM4.0) is used to speed up simulation and to generate more precise recruitment of muscle force at low levels of muscle activation. Time delays in the reflex loops are determined by their synaptic connections and afferent transmission back to the spinal cord. Reflex gains are properly selected so that closed-loop responses are stable. With the closed-loop VA model, we are developing an approach to evaluate system behaviors by dynamic simulation of perturbation responses. Joint stiffness is calculated based on simulated perturbation responses by a least-squares algorithm in MATLAB. This method of dynamic simulation will be essential for further evaluation of feedforward and reflex control of arm movement and position.

  7. 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

  8. Molecular dynamics simulation of potentiometric sensor response: the effect of biomolecules, surface morphology and surface charge.

    Science.gov (United States)

    Lowe, B M; Skylaris, C-K; Green, N G; Shibuta, Y; Sakata, T

    2018-05-10

    The silica-water interface is critical to many modern technologies in chemical engineering and biosensing. One technology used commonly in biosensors, the potentiometric sensor, operates by measuring the changes in electric potential due to changes in the interfacial electric field. Predictive modelling of this response caused by surface binding of biomolecules remains highly challenging. In this work, through the most extensive molecular dynamics simulation of the silica-water interfacial potential and electric field to date, we report a novel prediction and explanation of the effects of nano-morphology on sensor response. Amorphous silica demonstrated a larger potentiometric response than an equivalent crystalline silica model due to increased sodium adsorption, in agreement with experiments showing improved sensor response with nano-texturing. We provide proof-of-concept that molecular dynamics can be used as a complementary tool for potentiometric biosensor response prediction. Effects that are conventionally neglected, such as surface morphology, water polarisation, biomolecule dynamics and finite-size effects, are explicitly modelled.

  9. Molecular dynamics simulation of the response of bi-disperse polyelectrolyte brushes to external electric fields

    International Nuclear Information System (INIS)

    Zhang Fen; Ding Huan-Da; Duan Chao; Tong Chao-Hui; Zhao Shuang-Liang

    2017-01-01

    Langevin dynamics simulations have been performed to investigate the response of bi-disperse and strong polyacid chains grafted on an electrode to electric fields generated by opposite surface charges on the polyelectrolyte (PE)-grafted electrode and a second parallel electrode. Simulation results clearly show that, under a negative external electric field, the longer grafted PE chains are more strongly stretched than the shorter ones in terms of the relative change in their respective brush heights. Whereas under a positive external electric field, the grafted shorter chains collapse more significantly than the longer ones. It was found that, under a positive external electric field, the magnitude of the total electric force acting on one shorter PE chain is larger than that on one longer PE chain, or vice versa. The effects of smeared and discrete charge distributions of grafted PE chains on the response of PE brushes to external electric fields were also examined. (paper)

  10. Interplay of single particle and collective response in molecular dynamics simulation of dusty plasma system

    Science.gov (United States)

    Maity, Srimanta; Das, Amita; Kumar, Sandeep; Tiwari, Sanat Kumar

    2018-04-01

    The collective response of the plasma medium is well known and has been explored extensively in the context of dusty plasma medium. On the other hand, the individual particle response associated with the collisional character giving rise to the dissipative phenomena has not been explored adequately. In this paper, two-dimensional molecular dynamics simulation of dust particles interacting via Yukawa potential has been considered. It has been shown that disturbances induced in a dust crystal elicit both collective and single particle responses. Generation of a few particles moving at speeds considerably higher than acoustic and/or shock speed (excited by the external disturbance) is observed. This is an indication of a single particle response. Furthermore, as these individual energetic particles propagate, the dust crystal is observed to crack along their path. Initially when the energy is high, these particles generate secondary energetic particles by the collisional scattering process. However, ultimately as these particles slow down they excite a collective response in the dust medium at secondary locations in a region which is undisturbed by the primary external disturbance. The condition when the cracking of the crystal stops and collective excitations get initiated has been identified quantitatively. The trailing collective primary disturbances would thus often encounter a disturbed medium with secondary and tertiary collective perturbations, thereby suffering significant modification in its propagation. It is thus clear that there is an interesting interplay (other than mere dissipation) between the single particle and collective response which governs the dynamics of any disturbance introduced in the medium.

  11. Computational Fluid Dynamics Simulation of Combustion Instability in Solid Rocket Motor : Implementation of Pressure Coupled Response Function

    OpenAIRE

    S. Saha; D. Chakraborty

    2016-01-01

    Combustion instability in solid propellant rocket motor is numerically simulated by implementing propellant response function with quasi steady homogeneous one dimensional formulation. The convolution integral of propellant response with pressure history is implemented through a user defined function in commercial computational fluid dynamics software. The methodology is validated against literature reported motor test and other simulation results. Computed amplitude of pressure fluctuations ...

  12. Exploring travelers' behavior in response to dynamic message signs (DMS) using a driving simulator.

    Science.gov (United States)

    2013-10-01

    This research studies the effectiveness of a dynamic message sign (DMS) using a driving : simulator. Over 100 subjects from different socio-economic and age groups were recruited to : drive the simulator under different traffic and driving conditions...

  13. Exploring travelers' behavior in response to dynamic message signs (DMS) using a driving simulator : final report.

    Science.gov (United States)

    2013-10-01

    This research studies the effectiveness of a dynamic message sign (DMS) using a driving : simulator. Over 100 subjects from different socio-economic and age groups were recruited to : drive the simulator under different traffic and driving conditions...

  14. Simulation of dynamic response of nuclear power plant based on user-defined model in PSASP

    International Nuclear Information System (INIS)

    Zhao Jie; Liu Dichen; Xiong Li; Chen Qi; Du Zhi; Lei Qingsheng

    2010-01-01

    Based on the energy transformation regularity in physical process of pressurized water reactors (PWR), PWR NPP models are established in PSASP (Power System Analysis Software Package), which are applicable for calculating the dynamic process of PWR NPP and power system transient stabilization. The power dynamic characteristics of PWR NPP is simulated and analyzed, including the PWR self-stability, self-regulation and power step responses under power regulation system. The results indicate that the PWR NPP can afford certain exterior disturbances and 10%P n step under temperature negative feedbacks. The regulate speed of PWR power can reach 5%P n /min under the power regulation system, which meets the requirement of peak regulation in Power Grid. (authors)

  15. Numerical Simulation of Shock Response and Dynamic Fracture of a Concrete Dam Subjected to Impact Load

    Directory of Open Access Journals (Sweden)

    Lu Lu

    2016-01-01

    Full Text Available The shock response and dynamic fracture of concrete gravity dams under impact load are the key problems to evaluate the antiknock safety of the dam. This study aims at understanding the effects of impact shock on the elastic response and dynamic fracture of concrete gravity dams. Firstly, this paper uses acceleration records of a concrete gravity dam under impact to establish the correct way to determine the concrete gravity dam of the fundamental frequency and present cut sheets multi-degree-of-freedom dynamic modeling. Under strong impact loading, the constitutive relation of concrete gravity dam and the highest frequency of the impact are uncertain. So, the main advantage of this method is avoiding the use of elastic modulus in the calculation. The result indicates that the calculation method is a reliable computational method for concrete gravity dams subjected to impact. Subsequently, the failure process of dam models was numerically simulated based on ABAQUS commercial codes. Finally, this paper puts forward suggestions for future research based on the results of the analysis.

  16. Computational Model and Numerical Simulation for Submerged Mooring Monitoring Platform’s Dynamical Response

    Directory of Open Access Journals (Sweden)

    He Kongde

    2015-01-01

    Full Text Available Computational model and numerical simulation for submerged mooring monitoring platform were formulated aimed at the dynamical response by the action of flow force, which based on Hopkinson impact load theory, taken into account the catenoid effect of mooring cable and revised the difference of tension and tangential direction action force by equivalent modulus of elasticity. Solved the equation by hydraulics theory and structural mechanics theory of oceaneering, studied the response of buoy on flow force. The validity of model were checked and the results were in good agreement; the result show the buoy will engender biggish heave and swaying displacement, but the swaying displacement got stable quickly and the heaven displacement cause vibration for the vortex-induced action by the flow.

  17. Reactive Molecular Dynamics Simulations to Understand Mechanical Response of Thaumasite under Temperature and Strain Rate Effects.

    Science.gov (United States)

    Hajilar, Shahin; Shafei, Behrouz; Cheng, Tao; Jaramillo-Botero, Andres

    2017-06-22

    Understanding the structural, thermal, and mechanical properties of thaumasite is of great interest to the cement industry, mainly because it is the phase responsible for the aging and deterioration of civil infrastructures made of cementitious materials attacked by external sources of sulfate. Despite the importance, effects of temperature and strain rate on the mechanical response of thaumasite had remained unexplored prior to the current study, in which the mechanical properties of thaumasite are fully characterized using the reactive molecular dynamics (RMD) method. With employing a first-principles based reactive force field, the RMD simulations enable the description of bond dissociation and formation under realistic conditions. From the stress-strain curves of thaumasite generated in the x, y, and z directions, the tensile strength, Young's modulus, and fracture strain are determined for the three orthogonal directions. During the course of each simulation, the chemical bonds undergoing tensile deformations are monitored to reveal the bonds responsible for the mechanical strength of thaumasite. The temperature increase is found to accelerate the bond breaking rate and consequently the degradation of mechanical properties of thaumasite, while the strain rate only leads to a slight enhancement of them for the ranges considered in this study.

  18. Molecular Dynamics Simulation and Statistics Analysis Reveals the Defense Response Mechanism in Plants

    Science.gov (United States)

    Liu, Zhichao; Zhao, Yunjie; Zeng, Chen; Computational Biophysics Lab Team

    As the main protein of the bacterial flagella, flagellin plays an important role in perception and defense response. The newly discovered locus, FLS2, is ubiquitously expressed. FLS2 encodes a putative receptor kinase and shares many homologies with some plant resistance genes and even with some components of immune system of mammals and insects. In Arabidopsis, FLS2 perception is achieved by the recognition of epitope flg22, which induces FLS2 heteromerization with BAK1 and finally the plant immunity. Here we use both analytical methods such as Direct Coupling Analysis (DCA) and Molecular Dynamics (MD) Simulations to get a better understanding of the defense mechanism of FLS2. This may facilitate a redesign of flg22 or de-novo design for desired specificity and potency to extend the immune properties of FLS2 to other important crops and vegetables.

  19. Ice Storage Air-Conditioning System Simulation with Dynamic Electricity Pricing: A Demand Response Study

    Directory of Open Access Journals (Sweden)

    Chi-Chun Lo

    2016-02-01

    Full Text Available This paper presents an optimal dispatch model of an ice storage air-conditioning system for participants to quickly and accurately perform energy saving and demand response, and to avoid the over contact with electricity price peak. The schedule planning for an ice storage air-conditioning system of demand response is mainly to transfer energy consumption from the peak load to the partial-peak or off-peak load. Least Squares Regression (LSR is used to obtain the polynomial function for the cooling capacity and the cost of power consumption with a real ice storage air-conditioning system. Based on the dynamic electricity pricing, the requirements of cooling loads, and all technical constraints, the dispatch model of the ice-storage air-conditioning system is formulated to minimize the operation cost. The Improved Ripple Bee Swarm Optimization (IRBSO algorithm is proposed to solve the dispatch model of the ice storage air-conditioning system in a daily schedule on summer. Simulation results indicate that reasonable solutions provide a practical and flexible framework allowing the demand response of ice storage air-conditioning systems to demonstrate the optimization of its energy savings and operational efficiency and offering greater energy efficiency.

  20. Microsecond molecular dynamics simulations of intrinsically disordered proteins involved in the oxidative stress response.

    Directory of Open Access Journals (Sweden)

    Elio A Cino

    Full Text Available Intrinsically disordered proteins (IDPs are abundant in cells and have central roles in protein-protein interaction networks. Interactions between the IDP Prothymosin alpha (ProTα and the Neh2 domain of Nuclear factor erythroid 2-related factor 2 (Nrf2, with a common binding partner, Kelch-like ECH-associated protein 1(Keap1, are essential for regulating cellular response to oxidative stress. Misregulation of this pathway can lead to neurodegenerative diseases, premature aging and cancer. In order to understand the mechanisms these two disordered proteins employ to bind to Keap1, we performed extensive 0.5-1.0 microsecond atomistic molecular dynamics (MD simulations and isothermal titration calorimetry experiments to investigate the structure/dynamics of free-state ProTα and Neh2 and their thermodynamics of bindings. The results show that in their free states, both ProTα and Neh2 have propensities to form bound-state-like β-turn structures but to different extents. We also found that, for both proteins, residues outside the Keap1-binding motifs may play important roles in stabilizing the bound-state-like structures. Based on our findings, we propose that the binding of disordered ProTα and Neh2 to Keap1 occurs synergistically via preformed structural elements (PSEs and coupled folding and binding, with a heavy bias towards PSEs, particularly for Neh2. Our results provide insights into the molecular mechanisms Neh2 and ProTα bind to Keap1, information that is useful for developing therapeutics to enhance the oxidative stress response.

  1. Experimental analysis and simulation of the dynamic response of a propeller pitch change actuator

    OpenAIRE

    LECLERCQ, Maxime; MALBURET, François; VERON, Philippe

    2012-01-01

    This paper focuses specifically on the control of the propeller pitch change mechanisms and their associated dynamics. The subject of this article is restricted to the mechanisms using a hydraulic single acting actuator. They function asymmetrically and are subject to important varying external loads under the full flight envelope. This phenomenon has an impact on their dynamic response.The question of the dynamics of these systems is rarely dealt with because, usually for aircraft applicatio...

  2. 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.

  3. A simulation study of active feedback supression of dynamic response in helicopter rotor blades

    Science.gov (United States)

    Kana, D. D.; Bessey, R. L.; Dodge, F. T.

    1975-01-01

    A parameter study is presented for active feedback control applied to a helicopter rotor blade during forward flight. The study was performed on an electromechanical apparatus which included a mechanical model rotor blade and electronic analog simulation of interaction between blade deflections and aerodynamic loading. Blade response parameters were obtained for simulated vortex impinging at the blade tip at one pulse per revolution, and for a pulse which traveled from the blade tip toward its root. Results show that the response in a 1 - 10-per-rev frequency band is diminished by the feedback action, but at the same time responses at frequencies above 10-per-rev become increasingly more prominent with increased feedback amplitude, and can even lead to instability at certain levels. It appears that the latter behavior results from limitations of the laboratory simulation apparatus, rather than genuine potential behavior for a prototype helicopter.

  4. Artificial Neural Networks for Nonlinear Dynamic Response Simulation in Mechanical Systems

    DEFF Research Database (Denmark)

    Christiansen, Niels Hørbye; Høgsberg, Jan Becker; Winther, Ole

    2011-01-01

    It is shown how artificial neural networks can be trained to predict dynamic response of a simple nonlinear structure. Data generated using a nonlinear finite element model of a simplified wind turbine is used to train a one layer artificial neural network. When trained properly the network is ab...... to perform accurate response prediction much faster than the corresponding finite element model. Initial result indicate a reduction in cpu time by two orders of magnitude....

  5. 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)

  6. Simulated dynamic response of a multi-stage compressor with variable molecular weight flow medium

    Science.gov (United States)

    Babcock, Dale A.

    1995-01-01

    A mathematical model of a multi-stage compressor with variable molecular weight flow medium is derived. The modeled system consists of a five stage, six cylinder, double acting, piston type compressor. Each stage is followed by a water cooled heat exchanger which serves to transfer the heat of compression from the gas. A high molecular weight gas (CFC-12) mixed with air in varying proportions is introduced to the suction of the compressor. Condensation of the heavy gas may occur in the upper stage heat exchangers. The state equations for the system are integrated using the Advanced Continuous Simulation Language (ACSL) for determining the system's dynamic and steady state characteristics under varying operating conditions.

  7. Shear response of grain boundaries with metastable structures by molecular dynamics simulations

    Science.gov (United States)

    Zhang, Liang; Lu, Cheng; Shibuta, Yasushi

    2018-04-01

    Grain boundaries (GBs) can play a role as the favored locations to annihilate point defects, such as interstitial atoms and vacancies. It is thus highly probable that different boundary structures can be simultaneously present in equilibrium with each other in the same GB, and thus the GB achieves a metastable state. However, the structural transition and deformation mechanism of such GBs are currently not well understood. In this work, molecular dynamics simulations were carried out to study the multiple structures of a Σ5(310)/[001] GB in bicrystal Al and to investigate the effect of structural multiplicity on the mechanical and kinetic properties of such a GB. Different GB structures were obtained by changing the starting atomic configuration of the bicrystal model, and the GB structures had significantly different atomic density. For the Σ5(310) GB with metastable structures, GB sliding was the dominant mechanism at a low temperature (T = 10 K) under shear stress. The sliding mechanism resulted from the uncoordinated transformation of the inhomogeneous structural units. The nucleation of voids was observed during GB sliding at the low temperature, and the voids subsequently evolved to a nanocrack at the boundary plane. Increasing the temperature can induce the structural transition of local GB structures and can change their overall kinetic properties. GB migration with occasional GB sliding dominated the deformation mechanism at elevated temperatures (T = 300 and 600 K), and the migration process of the metastable GB structures is closely related to the thermally assisted diffusion mechanism.

  8. Increasing biological diversity in a dynamic vegetation model and consequences for simulated response to climate change

    Science.gov (United States)

    Keribin, R. M.; Friend, A. D.; Purves, D.; Smith, M. J.

    2013-12-01

    Vegetation, from tropical rainforests to the tundra, is the basis of the world food chain but is also a key component of the Earth system, with biophysical and biogeochemical impacts on the global climate, and Dynamic Global Vegetation Models (DGVMs) are an important integrative tool for understanding its responses to climate change. DGVMs up to now have treated only a small number of plant types representing broad divisions in vegetation worldwide (e.g. trees and grasses, broadleaf and needleleaf, deciduousness), but these categories ignore most of the variation that exists between plant species and between individuals within a species. Research in community ecology makes it clear however that these variations can affect large-scale ecosystem properties such as productivity and resilience to environmental changes. The current challenge is for DGVMs to account for fine-grained variations between plants and a few such models are being developed using newly-available plant trait databases such as the TRY database and insights from community ecology such as habitat filtering. Hybrid is an individual-based DGVM, first published in 1993, that models plant physiology in a mechanistic way. We modified Hybrid 8, the latest version of the model which uses surface physics taken from the GISS ModelE GCM, to include a mechanistic gap-model component with individual-based variation in tree wood density. This key plant trait is known to be strongly correlated with a trade-off between growth and mortality in the majority of forests worldwide, which allows for otherwise-similar individuals to have different life-history strategies. We investigate how the inclusion of continuous variation in wood density into the model affects the ecosystem's transient dynamics under climate change.

  9. 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

  10. Analysis of the dynamic response of a double rupture disc assembly to simulated sodium-water reaction pressure pulses

    International Nuclear Information System (INIS)

    Leonard, J.R.

    1980-03-01

    A series of double rupture disc experiments were conducted in 1979 to evaluate the dynamic response characteristics of this pressure relief apparatus. The tests were performed in a facility with water simulating sodium and rising pressure pulses representative of the pressure increase resulting from a water/steam leak from a steam generator into sodium in the intermediate heat transport system of a breeder reactor power plant. Maximum source pressures ranged in magnitude from 50 psi to 800 psi. Dynamic response characteristics of each of the two rupture discs were similar to those observed in larger scale sodium-water experiments conducted in the Series I and Series II Large Leak Test Program at the Energy Technology Engineering Center. The SRI double rupture disc dynamic behavior was found to be consistent and amendable to modelling in the TRANSWRAP II computer code. A series of correlations which represent rupture disc buckling parameters were developed for use in the TRANSWRAP II code. The semi-empirical modeling of the rupture discs in the TRANSWRAP II code showed very good agreement with the experimental results

  11. The effect of emotional responses on endogenous dynamics of activity-travel behavior: numerical simulation results

    NARCIS (Netherlands)

    Psarra, I.; Arentze, T.A.; Timmermans, H.J.P.

    2014-01-01

    The current study aims at developing a model of endogenous dynamics of activity-travel behavior. Endogenous dynamics are induced by stress, which is regarded as dissatisfaction with current habits. It is assumed that people try to alleviate stress by hierarchically trying short-term and then

  12. Exploring travelers' behavior in response to dynamic message signs (DMS) using a driving simulator : [research summary].

    Science.gov (United States)

    2013-10-16

    The Maryland State Highway Administration (SHA) uses dynamic message signs : (DMS) for traffic and incident management and for providing travel time information. : Previous research in Maryland has shown that a DMS can be an accurate, effective, and ...

  13. Development of Multi-Physics Dynamics Models for High-Frequency Large-Amplitude Structural Response Simulation

    Science.gov (United States)

    Derkevorkian, Armen; Peterson, Lee; Kolaini, Ali R.; Hendricks, Terry J.; Nesmith, Bill J.

    2016-01-01

    An analytic approach is demonstrated to reveal potential pyroshock -driven dynamic effects causing power losses in the Thermo -Electric (TE) module bars of the Mars Science Laboratory (MSL) Multi -Mission Radioisotope Thermoelectric Generator (MMRTG). This study utilizes high- fidelity finite element analysis with SIERRA/PRESTO codes to estimate wave propagation effects due to large -amplitude suddenly -applied pyro shock loads in the MMRTG. A high fidelity model of the TE module bar was created with approximately 30 million degrees -of-freedom (DOF). First, a quasi -static preload was applied on top of the TE module bar, then transient tri- axial acceleration inputs were simultaneously applied on the preloaded module. The applied input acceleration signals were measured during MMRTG shock qualification tests performed at the Jet Propulsion Laboratory. An explicit finite element solver in the SIERRA/PRESTO computational environment, along with a 3000 processor parallel super -computing framework at NASA -AMES, was used for the simulation. The simulation results were investigated both qualitatively and quantitatively. The predicted shock wave propagation results provide detailed structural responses throughout the TE module bar, and key insights into the dynamic response (i.e., loads, displacements, accelerations) of critical internal spring/piston compression systems, TE materials, and internal component interfaces in the MMRTG TE module bar. They also provide confidence on the viability of this high -fidelity modeling scheme to accurately predict shock wave propagation patterns within complex structures. This analytic approach is envisioned for modeling shock sensitive hardware susceptible to intense shock environments positioned near shock separation devices in modern space vehicles and systems.

  14. The shear response of copper bicrystals with Σ11 symmetric and asymmetric tilt grain boundaries by molecular dynamics simulation

    Science.gov (United States)

    Zhang, Liang; Lu, Cheng; Tieu, Kiet; Zhao, Xing; Pei, Linqing

    2015-04-01

    Grain boundaries (GBs) are important microstructure features and can significantly affect the properties of nanocrystalline materials. Molecular dynamics simulation was carried out in this study to investigate the shear response and deformation mechanisms of symmetric and asymmetric Σ11 tilt GBs in copper bicrystals. Different deformation mechanisms were reported, depending on GB inclination angles and equilibrium GB structures, including GB migration coupled to shear deformation, GB sliding caused by local atomic shuffling, and dislocation nucleation from GB. The simulation showed that migrating Σ11(1 1 3) GB under shear can be regarded as sliding of GB dislocations and their combination along the boundary plane. A non-planar structure with dissociated intrinsic stacking faults was prevalent in Σ11 asymmetric GBs of Cu. This type of structure can significantly increase the ductility of bicrystal models under shear deformation. A grain boundary can be a source of dislocation and migrate itself at different stress levels. The intrinsic free volume involved in the grain boundary area was correlated with dislocation nucleation and GB sliding, while the dislocation nucleation mechanism can be different for a grain boundary due to its different equilibrium structures.Grain boundaries (GBs) are important microstructure features and can significantly affect the properties of nanocrystalline materials. Molecular dynamics simulation was carried out in this study to investigate the shear response and deformation mechanisms of symmetric and asymmetric Σ11 tilt GBs in copper bicrystals. Different deformation mechanisms were reported, depending on GB inclination angles and equilibrium GB structures, including GB migration coupled to shear deformation, GB sliding caused by local atomic shuffling, and dislocation nucleation from GB. The simulation showed that migrating Σ11(1 1 3) GB under shear can be regarded as sliding of GB dislocations and their combination along the

  15. Numerical simulation for dynamic response of interactive system between soil and RC duct-type structures in nuclear power plants

    International Nuclear Information System (INIS)

    Minh, Nguyen Nguyen; Aoyagi, Yukio; Kanazu, Tsutomu; Ohtomo, Keizo; Matsumoto, Yasuaki

    2000-01-01

    Dynamic numerical simulation of a coupled soil-structure system by non-linear finite element method is presented. The target structure is the underground duct-type structure for emergency services in nuclear power plants. By appropriately modeling, including refinements in dynamic soil model and introduction of interface element, etc., the simulated results are in a very good agreement with the experimental results in terms of dynamic amplitudes and damaging process. A simple mesh generation program specific for the system with optimization concern is made. Some issues on computational aspects are then addressed. (author)

  16. The storm time ring current dynamics and response to CMEs and CIRs using Van Allen Probes observations and CIMI simulations

    Science.gov (United States)

    Mouikis, Christopher; Bingham, Samuel; Kistler, Lynn; Spence, Harlan; Gkioulidou, Matina

    2017-04-01

    The ring current responds differently to the different solar and interplanetary storm drivers such as coronal mass injections, (CME's), and co-rotating interaction regions (CIR's). Using Van Allen Probes observations, we develop an empirical ring current model of the ring current pressure, the pressure anisotropy and the current density development during the storm phases for both types of storm drivers and for all MLTs inside L 6. Delineating the differences in the ring current development between these two drivers will aid our understanding of the ring current dynamics. We find that during the storm main phase most of the ring current pressure in the pre-midnight inner magnetosphere is contributed by particles on open drift paths that cause the development of a strong partial ring current that causes most of the main phase Dst drop. These particles can reach as deep as L 2 and their pressure compares to the local magnetic field pressure as deep as L 3. During the recovery phase, if these particles are not lost at the magnetopause, will become trapped and will contribute to the symmetric ring current. However, the largest difference between the CME and CIR ring current responses during the storm main and early recovery phases is caused by how the 15 - 60 keV O+ responds to these drivers. This empirical model is compared to the results of CIMI simulations of a CMEs and a CIRs where the model input is comprised of the superposed epoch solar wind conditions of the storms that comprise the empirical model. Different inner magnetosphere boundary conditions are tested in order to match the empirical model results. Comparing the model and simulation results improves our understanding of the ring current dynamics as part of the highly coupled inner magnetosphere system. In addition, within the framework of this empirical model, the prediction of the EMIC wave generation linear theory is tested using the observed plasma parameters and comparing with the observations of

  17. 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 third in a series of five papers describing the IDAC (Information, Decision, and Action in Crew context) model for human reliability analysis. An example application of this modeling technique is also discussed in this series. The model is developed to probabilistically predict the responses of the nuclear power plant control room operating crew in accident conditions. The operator response spectrum includes cognitive, emotional, and physical activities during the course of an accident. This paper discusses the modeling components and their process rules. An operator's problem-solving process is divided into three types: information pre-processing (I), diagnosis and decision-making (D), and action execution (A). Explicit and context-dependent behavior rules for each type of operator are developed in the form of tables, and logical or mathematical relations. These regulate the process and activities of each of the three types of response. The behavior rules are developed for three generic types of operator: Decision Maker, Action Taker, and Consultant. This paper also provides a simple approach to calculating normalized probabilities of alternative behaviors given a context

  18. Computational Studies of the Active and Inactive Regulatory Domains of Response Regulator PhoP Using Molecular Dynamics Simulations.

    Science.gov (United States)

    Qing, Xiao-Yu; Steenackers, Hans; Venken, Tom; De Maeyer, Marc; Voet, Arnout

    2017-11-01

    The response regulator PhoP is part of the PhoP/PhoQ two-component system, which is responsible for regulating the expression of multiple genes involved in controlling virulence, biofilm formation, and resistance to antimicrobial peptides. Therefore, modulating the transcriptional function of the PhoP protein is a promising strategy for developing new antimicrobial agents. There is evidence suggesting that phosphorylation-mediated dimerization in the regulatory domain of PhoP is essential for its transcriptional function. Disruption or stabilization of protein-protein interactions at the dimerization interface may inhibit or enhance the expression of PhoP-dependent genes. In this study, we performed molecular dynamics simulations on the active and inactive dimers and monomers of the PhoP regulatory domains, followed by pocket-detecting screenings and a quantitative hot-spot analysis in order to assess the druggability of the protein. Consistent with prior hypothesis, the calculation of the binding free energy shows that phosphorylation enhances dimerization of PhoP. Furthermore, we have identified two different putative binding sites at the dimerization active site (the α4-β5-α5 face) with energetic "hot-spot" areas, which could be used to search for modulators of protein-protein interactions. This study delivers insight into the dynamics and druggability of the dimerization interface of the PhoP regulatory domain, and may serve as a basis for the rational identification of new antimicrobial drugs. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  19. 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

  20. Using a Dynamic Global Vegetation Model to Simulate the Response of Vegetation to Warming at the Paleocene-Eocene Boundary

    Science.gov (United States)

    Shellito, C. J.; Sloan, L. C.

    2004-12-01

    A major turnover in benthic marine and terrestrial fauna marks the Initial Eocene Thermal Maximum (IETM) (~55Ma), a period of ~150 ky in which there was a rapid rise in deep sea and high latitude sea surface temperatures by 5-8C. Curiously, no major responses to this warming in the terrestrial floral record have been detected to date. Here, we present results from experiments examining the response of the global distribution of vegetation to changes in climate at the IETM using the NCAR Land Surface Model (LSM1.2) integrated with a dynamic global vegetation model (DGVM). DGVMs allow vegetation to respond to and interact with climate, and thus, provide a unique new method for addressing questions regarding feedbacks between the ecosystem and climate in Earth's past. However, there are a number of drawbacks to using these models that can affect interpretation of results. More specifically, these drawbacks involve uncertainties in the application of modern plant functional types to paleo-flora simulations, inaccuracies in the model climatology used to drive the DGVM, and lack of available detail regarding paleo-geography and paleo-soil type for use in model boundary conditions. For a better understanding of these drawbacks, we present results from a series of tests in the NCAR LSM-DGVM which examine (1) the effect of removing C4 grasses from the available plant functional types in the model; (2) model sensitivity to a change in soil texture; and (3), model sensitivity to a change in the value of pCO2 used in the photosynthetic rate equations. We consider our DGVM results for the IETM in light of output from these sensitivity experiments.

  1. 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.

  2. 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

  3. Effects of global climate change on the US forest sector: response functions derived from a dynamic resource and market simulator.

    Science.gov (United States)

    Bruce A. McCarl; Darius M. Adams; Ralph J. Alig; Diana Burton; Chi-Chung. Chen

    2000-01-01

    A multiperiod, regional, mathematical programming economic model is used to evaluate the potential economic impacts of global climatic change on the US forest sector. A wide range of scenarios for the biological response of forests to climate change are developed, ranging from small to large changes in forest growth rates. These scenarios are simulated in the economic...

  4. Simulating vegetation response to climate change in the Blue Mountains with MC2 dynamic global vegetation model

    Directory of Open Access Journals (Sweden)

    John B. Kim

    2018-04-01

    Full Text Available Warming temperatures are projected to greatly alter many forests in the Pacific Northwest. MC2 is a dynamic global vegetation model, a climate-aware, process-based, and gridded vegetation model. We calibrated and ran MC2 simulations for the Blue Mountains Ecoregion, Oregon, USA, at 30 arc-second spatial resolution. We calibrated MC2 using the best available spatial datasets from land managers. We ran future simulations using climate projections from four global circulation models (GCM under representative concentration pathway 8.5. Under this scenario, forest productivity is projected to increase as the growing season lengthens, and fire occurrence is projected to increase steeply throughout the century, with burned area peaking early- to mid-century. Subalpine forests are projected to disappear, and the coniferous forests to contract by 32.8%. Large portions of the dry and mesic forests are projected to convert to woodlands, unless precipitation were to increase. Low levels of change are projected for the Umatilla National Forest consistently across the four GCM’s. For the Wallowa-Whitman and the Malheur National Forest, forest conversions are projected to vary more across the four GCM-based simulations, reflecting high levels of uncertainty arising from climate. For simulations based on three of the four GCMs, sharply increased fire activity results in decreases in forest carbon stocks by the mid-century, and the fire activity catalyzes widespread biome shift across the study area. We document the full cycle of a structured approach to calibrating and running MC2 for transparency and to serve as a template for applications of MC2. Keywords: Climate change, Regional change, Simulation, Calibration, Forests, Fire, Dynamic global vegetation model

  5. A dynamic model of liquid containers (tanks) with legs and probability analysis of response to simulated earthquake

    International Nuclear Information System (INIS)

    Fujita, Takafumi; Shimosaka, Haruo

    1980-01-01

    This paper is described on the results of analysis of the response of liquid containers (tanks) to earthquakes. Sine wave oscillation was applied experimentally to model tanks with legs. A model with one degree of freedom is good enough for the analysis. To investigate the reason of this fact, the response multiplication factor of tank displacement was analysed. The shapes of the model tanks were rectangular and cylindrical. Analyses were made by a potential theory. The experimental studies show that the characteristics of attenuation of oscillation was non-linear. The model analysis of this non-linear attenuation was also performed. Good agreement between the experimental and the analytical results was recognized. The probability analysis of the response to earthquake with simulated shock waves was performed, using the above mentioned model, and good agreement between the experiment and the analysis was obtained. (Kato, T.)

  6. Instrumented anvil-on-rod impact experiments for validating constitutive strength model for simulating transient dynamic deformation response of metals

    International Nuclear Information System (INIS)

    Martin, M.; Shen, T.; Thadhani, N.N.

    2008-01-01

    Instrumented anvil-on-rod impact experiments were performed to access the applicability of this approach for validating a constitutive strength model for dynamic, transient-state deformation and elastic-plastic wave interactions in vanadium, 21-6-9 stainless steel, titanium, and Ti-6Al-4V. In addition to soft-catching the impacted rod-shaped samples, their transient deformation states were captured by high-speed imaging, and velocity interferometry was used to record the sample back (free) surface velocity and monitor elastic-plastic wave interactions. Simulations utilizing AUTODYN-2D hydrocode with Steinberg-Guinan constitutive equation were used to generate simulated free surface velocity traces and final/transient deformation profiles for comparisons with experiments. The simulations were observed to under-predict the radial strain for bcc vanadium and fcc steel, but over-predict the radial strain for hcp titanium and Ti-6Al-4V. The correlations illustrate the applicability of the instrumented anvil-on-rod impact test as a method for providing robust model validation based on the entire deformation event, and not just the final deformed state

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

    Science.gov (United States)

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

    2013-09-01

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

  8. Understanding the Effect of Gas Dynamics in Plasma Gun Performance for Simulating Fusion Wall Response to Disruption Events

    Science.gov (United States)

    Riedel, Will; Underwood, Thomas; Righetti, Fabio; Cappelli, Mark

    2017-10-01

    In this work, the suitability of a pulsed coaxial plasma accelerator to simulate the interaction of edge-localized modes with plasma first wall materials is investigated. Experimental measurements derived from a suite of diagnostics are presented that focus on both the properties of the plasma flow and the manner in which such jets couple with material interfaces. Specific emphasis is placed on quantifying the variation in these properties using tungsten tokens exposed to the plasma plume as the gun volume is progressively filled with more neutral gas. These results are mapped to the operational dynamics of the gun via a time-resolved Schlieren cinematic visualization of the density gradient within the flow. Resulting videos indicate the existence of two distinct modes with vastly different characteristic timescales, spatial evolution, and plasma properties. Time resolved quantification of the associated plasma heat flux for both modes, including a range spanning 150 MW m-2 - 10 GW m-2, is presented using both a fast thermocouple gauge and an IR camera. Both diagnostics in conjunction with a heat transfer model provide an accurate description of the energy transfer dynamics and operational characteristics of plasma guns. This work is supported by the U.S. Department of Energy Stewardship Science Academic Program.

  9. 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

  10. Insight the C-site pocket conformational changes responsible for sirtuin 2 activity using molecular dynamics simulations.

    Directory of Open Access Journals (Sweden)

    Sugunadevi Sakkiah

    Full Text Available Sirtuin belongs to a family of typical histone deacetylase which regulates the fundamental cellular biological processes including gene expression, genome stability, mitosis, nutrient metabolism, aging, mitochondrial function, and cell motility. Michael et. al. reported that B-site mutation (Q167A and H187A decreased the SIRT2 activity but still the structural changes were not reported. Hence, we performed 5 ns molecular dynamics (MD simulation on SIRT2 Apo-form and complexes with substrate/NAD(+ and inhibitor of wild type (WT, Q167A, and H187A. The results revealed that the assembly and disassembly of C-site induced by presence of substrate/NAD(+ and inhibitor, respectively. This assembly and disassembly was mainly due to the interaction between the substrate/NAD(+ and inhibitor and F96 and the distance between F96 and H187 which are present at the neck of the C-site. MD simulations suggest that the conformational change of L3 plays a major role in assembly and disassembly of C-site. Our current results strongly suggest that the distinct conformational change of L3 as well as the assembly and disassembly of C-site plays an important role in SIRT2 deacetylation function. Our study unveiled the structural changes of SIRT2 in presence of NAD(+ and inhibitor which should be helpful to improve the inhibitory potency of SIRT2.

  11. Uncertainty and Sensitivity of Neutron Kinetic Parameters in the Dynamic Response of a PWR Rod Ejection Accident Coupled Simulation

    Directory of Open Access Journals (Sweden)

    C. Mesado

    2012-01-01

    Full Text Available In nuclear safety analysis, it is very important to be able to simulate the different transients that can occur in a nuclear power plant with a very high accuracy. Although the best estimate codes can simulate the transients and provide realistic system responses, the use of nonexact models, together with assumptions and estimations, is a source of uncertainties which must be properly evaluated. This paper describes a Rod Ejection Accident (REA simulated using the coupled code RELAP5/PARCSv2.7 with a perturbation on the cross-sectional sets in order to determine the uncertainties in the macroscopic neutronic information. The procedure to perform the uncertainty and sensitivity (U&S analysis is a sampling-based method which is easy to implement and allows different procedures for the sensitivity analyses despite its high computational time. DAKOTA-Jaguar software package is the selected toolkit for the U&S analysis presented in this paper. The size of the sampling is determined by applying the Wilks’ formula for double tolerance limits with a 95% of uncertainty and with 95% of statistical confidence for the output variables. Each sample has a corresponding set of perturbations that will modify the cross-sectional sets used by PARCS. Finally, the intervals of tolerance of the output variables will be obtained by the use of nonparametric statistical methods.

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

    Directory of Open Access Journals (Sweden)

    Justin V. Remais

    2013-07-01

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

  13. Dynamic alarm response procedures

    International Nuclear Information System (INIS)

    Martin, J.; Gordon, P.; Fitch, K.

    2006-01-01

    The Dynamic Alarm Response Procedure (DARP) system provides a robust, Web-based alternative to existing hard-copy alarm response procedures. This paperless system improves performance by eliminating time wasted looking up paper procedures by number, looking up plant process values and equipment and component status at graphical display or panels, and maintenance of the procedures. Because it is a Web-based system, it is platform independent. DARP's can be served from any Web server that supports CGI scripting, such as Apache R , IIS R , TclHTTPD, and others. DARP pages can be viewed in any Web browser that supports Javascript and Scalable Vector Graphics (SVG), such as Netscape R , Microsoft Internet Explorer R , Mozilla Firefox R , Opera R , and others. (authors)

  14. Factors responsible for the aggregation behavior of hydrophobic polyelectrolyte PEA in aqueous solution studied by molecular dynamics simulations.

    Science.gov (United States)

    Sappidi, Praveenkumar; Natarajan, Upendra

    2017-08-01

    Self-association (i.e. interchain aggregation) behavior of atactic poly(ethacrylic acid) PEA in dilute aqueous solution as function of degree-of-neutralization by Na + counter-ions (i.e. charge fraction f) was investigated by molecular dynamics simulations. Aggregation is found to occur in the range 0≤f≤0.7 in agreement with experimental results compared at specified polymer concentration C p =0.36mol/l in dilute solution. The macromolecular solution was characterized and analysed for radius-of-gyration, torsion angle distribution, inter and intra-molecular hydrogen bonds, radial distribution functions of intermolecular and inter-atomic pairs, inter-chain contacts and solvation enthalpy. The PEA chains form aggregate through attractive inter-chain interaction via hydrogen bonding, in the range fenthalpy. The PEA solvation enthalpy becomes increasingly favorable with increase in f. The transition enthalpy change, in going from uncharged (acid) state to fully charged state (f=1) is unfavorable towards aggregate formation. Copyright © 2017 Elsevier Inc. All rights reserved.

  15. 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.

  16. 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)

  17. 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.

  18. 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)

  19. 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...

  20. 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)

  1. 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)

  2. Dynamic response of the thermometric net radiometer

    Science.gov (United States)

    J. D. Wilson; W. J. Massman; G. E. Swaters

    2009-01-01

    We computed the dynamic response of an idealized thermometric net radiometer, when driven by an oscillating net longwave radiation intended roughly to simulate rapid fluctuations of the radiative environment such as might be expected during field use of such devices. The study was motivated by curiosity as to whether non-linearity of the surface boundary conditions...

  3. Study of the effect of static/dynamic Coulomb friction variation at the tape-head interface of a spacecraft tape recorder by non-linear time response simulation

    Science.gov (United States)

    Mukhopadhyay, A. K.

    1978-01-01

    A description is presented of six simulation cases investigating the effect of the variation of static-dynamic Coulomb friction on servo system stability/performance. The upper and lower levels of dynamic Coulomb friction which allowed operation within requirements were determined roughly to be three times and 50% respectively of nominal values considered in a table. A useful application for the nonlinear time response simulation is the sensitivity analysis of final hardware design with respect to such system parameters as cannot be varied realistically or easily in the actual hardware. Parameters of the static/dynamic Coulomb friction fall in this category.

  4. 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...

  5. 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.

  6. Distributed Dynamic Condition Response Structures

    DEFF Research Database (Denmark)

    Hildebrandt, Thomas; Mukkamala, Raghava Rao

    We present distributed dynamic condition response structures as a declarative process model inspired by the workflow language employed by our industrial partner and conservatively generalizing labelled event structures. The model adds to event structures the possibility to 1) finitely specify...... as a labelled transition system. Exploration of the relationship between dynamic condition response structures and traditional models for concurrency, application to more complex scenarios, and further extensions of the model is left to future work....

  7. 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

  8. 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.

  9. Cognitive modeling and dynamic probabilistic simulation of operating crew response to complex system accidents. Part 4: IDAC causal model of operator problem-solving response

    Energy Technology Data Exchange (ETDEWEB)

    Chang, Y.H.J. [Center for Risk and Reliability, University of Maryland, College Park, MD 20742 (United States) and Paul Scherrer Institute, 5232 Villigen PSI (Switzerland)]. E-mail: yhc@umd.edu; Mosleh, A. [Center for Risk and Reliability, University of Maryland, College Park, MD 20742 (United States)

    2007-08-15

    This is the fourth in a series of five papers describing the Information, Decision, and Action in Crew context (IDAC) operator response model for human reliability analysis. An example application of this modeling technique is also discussed in this series. The model has been developed to probabilistically predicts the responses of a nuclear power plant control room operating crew in accident conditions. The operator response spectrum includes cognitive, emotional, and physical activities during the course of an accident. This paper assesses the effects of the performance-influencing factors (PIFs) affecting the operators' problem-solving responses including information pre-processing (I), diagnosis and decision making (D), and action execution (A). Literature support and justifications are provided for the assessment on the influences of PIFs.

  10. Cognitive modeling and dynamic probabilistic simulation of operating crew response to complex system accidents. Part 4: IDAC causal model of operator problem-solving response

    International Nuclear Information System (INIS)

    Chang, Y.H.J.; Mosleh, A.

    2007-01-01

    This is the fourth in a series of five papers describing the Information, Decision, and Action in Crew context (IDAC) operator response model for human reliability analysis. An example application of this modeling technique is also discussed in this series. The model has been developed to probabilistically predicts the responses of a nuclear power plant control room operating crew in accident conditions. The operator response spectrum includes cognitive, emotional, and physical activities during the course of an accident. This paper assesses the effects of the performance-influencing factors (PIFs) affecting the operators' problem-solving responses including information pre-processing (I), diagnosis and decision making (D), and action execution (A). Literature support and justifications are provided for the assessment on the influences of PIFs

  11. Disruptions, loads, and dynamic response of ITER

    International Nuclear Information System (INIS)

    Nelson, B.; Riemer, B.; Sayer, R.; Strickler, D.; Barabaschi, P.; Ioki, K.; Johnson, G.; Shimizu, K.; Williamson, D.

    1995-01-01

    Plasma disruptions and the resulting electromagnetic loads are critical to the design of the vacuum vessel and in-vessel components of the International Thermonuclear Experimental Reactor (ITER). This paper describes the status of plasma disruption simulations and related analysis, including the dynamic response of the vacuum vessel and in-vessel components, stresses and deflections in the vacuum vessel, and reaction loads in the support structures

  12. 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

  13. 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)

  14. 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

  15. Nested Dynamic Condition Response Graphs

    DEFF Research Database (Denmark)

    Hildebrandt, Thomas; Mukkamala, Raghava Rao; Slaats, Tijs

    2012-01-01

    We present an extension of the recently introduced declarative process model Dynamic Condition Response Graphs ( DCR Graphs) to allow nested subgraphs and a new milestone relation between events. The extension was developed during a case study carried out jointly with our industrial partner...

  16. Dynamical response of the Galileo Galilei on the ground rotor to test the equivalence principle: Theory, simulation, and experiment. I. The normal modes

    International Nuclear Information System (INIS)

    Comandi, G.L.; Chiofalo, M.L.; Toncelli, R.; Bramanti, D.; Polacco, E.; Nobili, A.M.

    2006-01-01

    Recent theoretical work suggests that violation of the equivalence principle might be revealed in a measurement of the fractional differential acceleration η between two test bodies-of different compositions, falling in the gravitational field of a source mass--if the measurement is made to the level of η≅10 -13 or better. This being within the reach of ground based experiments gives them a new impetus. However, while slowly rotating torsion balances in ground laboratories are close to reaching this level, only an experiment performed in a low orbit around the Earth is likely to provide a much better accuracy. We report on the progress made with the 'Galileo Galilei on the ground' (GGG) experiment, which aims to compete with torsion balances using an instrument design also capable of being converted into a much higher sensitivity space test. In the present and following articles (Part I and Part II), we demonstrate that the dynamical response of the GGG differential accelerometer set into supercritical rotation-in particular, its normal modes (Part I) and rejection of common mode effects (Part II)-can be predicted by means of a simple but effective model that embodies all the relevant physics. Analytical solutions are obtained under special limits, which provide the theoretical understanding. A simulation environment is set up, obtaining a quantitative agreement with the available experimental data on the frequencies of the normal modes and on the whirling behavior. This is a needed and reliable tool for controlling and separating perturbative effects from the expected signal, as well as for planning the optimization of the apparatus

  17. Methodology for combining dynamic responses

    International Nuclear Information System (INIS)

    Cudlin, R.; Hosford, S.; Mattu, R.; Wichman, K.

    1978-09-01

    The NRC has historically required that the structural/mechanical responses due to various accident loads and loads caused by natural phenomena, (such as earthquakes) be combined when analyzing structures, systems, and components important to safety. Several approaches to account for the potential interaction of loads resulting from accidents and natural phenomena have been used. One approach, the so-called absolute or linear summation (ABS) method, linearly adds the peak structural responses due to the individual dynamic loads. In general, the ABS method has also reflected the staff's conservative preference for the combination of dynamic load responses. A second approach, referred to as SRSS, yields a combined response equal to the square root of the sum of the squares of the peak responses due to the individual dynamic loads. The lack of a physical relationship between some of the loads has raised questions as to the proper methodology to be used in the design of nuclear power plants. An NRR Working Group was constituted to examine load combination methodologies and to develop a recommendation concerning criteria or conditions for their application. Evaluations of and recommendations on the use of the ABS and SRSS methods are provided in the report

  18. 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.)

  19. 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

  20. 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.

  1. 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...

  2. Dynamical response of vibrating ferromagnets

    CERN Document Server

    Gaganidze, E; Ziese, M

    2000-01-01

    The resonance frequency of vibrating ferromagnetic reeds in a homogeneous magnetic field can be substantially modified by intrinsic and extrinsic field-related contributions. Searching for the physical reasons of the field-induced resonance frequency change and to study the influence of the spin glass state on it, we have measured the low-temperature magnetoelastic behavior and the dynamical response of vibrating amorphous and polycrystalline ferromagnetic ribbons. We show that the magnetoelastic properties depend strongly on the direction of the applied magnetic field. The influence of the re-entrant spin glass transition on these properties is discussed. We present clear experimental evidence that for applied fields perpendicular to the main area of the samples the behavior of ferromagnetic reeds is rather independent of the material composition and magnetic state, exhibiting a large decrease of the resonance frequency. This effect can be very well explained with a model based on the dynamical response of t...

  3. Voltage Controlled Dynamic Demand Response

    DEFF Research Database (Denmark)

    Bhattarai, Bishnu Prasad; Bak-Jensen, Birgitte; Mahat, Pukar

    2013-01-01

    Future power system is expected to be characterized by increased penetration of intermittent sources. Random and rapid fluctuations in demands together with intermittency in generation impose new challenges for power balancing in the existing system. Conventional techniques of balancing by large...... central or dispersed generations might not be sufficient for future scenario. One of the effective methods to cope with this scenario is to enable demand response. This paper proposes a dynamic voltage regulation based demand response technique to be applied in low voltage (LV) distribution feeders....... An adaptive dynamic model has been developed to determine composite voltage dependency of an aggregated load on feeder level. Following the demand dispatch or control signal, optimum voltage setting at the LV substation is determined based on the voltage dependency of the load. Furthermore, a new technique...

  4. 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.

  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. 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.

  7. 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.)

  8. 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...

  9. 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.)

  10. 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.

  11. 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.

  12. 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)

  13. 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.

  14. 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

  15. 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

  16. 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.

  17. 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

  18. 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)

  19. 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.

  20. 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.)

  1. Dynamical Response near Quantum Critical Points.

    Science.gov (United States)

    Lucas, Andrew; Gazit, Snir; Podolsky, Daniel; Witczak-Krempa, William

    2017-02-03

    We study high-frequency response functions, notably the optical conductivity, in the vicinity of quantum critical points (QCPs) by allowing for both detuning from the critical coupling and finite temperature. We consider general dimensions and dynamical exponents. This leads to a unified understanding of sum rules. In systems with emergent Lorentz invariance, powerful methods from quantum field theory allow us to fix the high-frequency response in terms of universal coefficients. We test our predictions analytically in the large-N O(N) model and using the gauge-gravity duality and numerically via quantum Monte Carlo simulations on a lattice model hosting the interacting superfluid-insulator QCP. In superfluid phases, interacting Goldstone bosons qualitatively change the high-frequency optical conductivity and the corresponding sum rule.

  2. 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...

  3. 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 ...

  4. 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.

  5. 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

  6. 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...

  7. 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 ...

  8. Radiation response and chromatin dynamics

    International Nuclear Information System (INIS)

    Ikura, Tsuyoshi

    2009-01-01

    Described is a recent progress in studies of chromatin structural alterations induced by DNA damage by radiation. DNA in eukaryotes exists in the chromatin structure and different mechanisms of response to damage and repair of DNA from those in prokaryotes have been recognized. Chromatin is composed from its unit structure of mono-nucleosome, which is formed from DNA and an octamer of core histones of H2A, H2B, H3 and H4. When DNA is damaged, histone structural alterations are required for repair factors and checkpoint proteins to access the damaged site. At the actual genome damage, chemical modification of histone to work as a code occurs dependently on the damage where chromatin remodeling factors and histone chaperone participate for structural alteration and remodeling. As well, the exchange of histone variants and fluidization of histones are recently reported. Known chemical modification involves phosphorylation, acetylation and ubiquitination of H2AX (a variant of H2A), and acetylation and methylation of H3. Each complex of TIP60, NuA4 and INO80 is known to be included in the regulation of chromatin with damaged/repaired DNA for remodeling, but little is known about recruitment of the factors concerned at the damage site. Regulatory mechanisms in above chromatin dynamics with consideration of quality and timing of radiation should be further elucidated for understanding the precise response to DNA damage. (K.T.)

  9. 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

  10. 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.

  11. 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...

  12. 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

  13. 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.

  14. Ab initio molecular dynamics simulation of the effects of stacking faults on the radiation response of 3C-SiC.

    Science.gov (United States)

    Jiang, M; Peng, S M; Zhang, H B; Xu, C H; Xiao, H Y; Zhao, F A; Liu, Z J; Zu, X T

    2016-02-16

    In this study, an ab initio molecular dynamics method is employed to investigate how the existence of stacking faults (SFs) influences the response of SiC to low energy irradiation. It reveals that the C and Si atoms around the SFs are generally more difficult to be displaced than those in unfaulted SiC, and the corresponding threshold displacement energies for them are generally larger, indicative of enhanced radiation tolerance caused by the introduction of SFs, which agrees well with the recent experiment. As compared with the unfaulted state, more localized point defects are generated in faulted SiC. Also, the efficiency of damage production for Si recoils is generally higher than that of C recoils. The calculated potential energy increases for defect generation in SiC with intrinsic and extrinsic SFs are found to be higher than those in unfaulted SiC, due to the stronger screen-Coulomb interaction between the PKA and its neighbors. The presented results provide a fundamental insight into the underlying mechanism of displacement events in faulted SiC and will help to advance the understanding of the radiation response of SiC with and without SFs.

  15. Cognitive modeling and dynamic probabilistic simulation of operating crew response to complex system accidents. Part 2: IDAC performance influencing factors model

    International Nuclear Information System (INIS)

    Chang, Y.H.J.; Mosleh, A.

    2007-01-01

    This is the second in a series of five papers describing the information, decision, and action in crew context (IDAC) model for human reliability analysis. An example application of this modeling technique is also discussed in this series. The model is developed to probabilistically predict the responses of the nuclear power plant control room operating crew in accident conditions. The operator response spectrum includes cognitive, psychological, and physical activities during the course of an accident. This paper identifies the IDAC set of performance influencing factors (PIFs), providing their definitions and causal organization in the form of a modular influence diagram. Fifty PIFs are identified to support the IDAC model to be implemented in a computer simulation environment. They are classified into eleven hierarchically structured groups. The PIFs within each group are independent to each other; however, dependencies may exist between PIFs within different groups. The supporting evidence for the selection and organization of the influence paths based on psychological literature, observations, and various human reliability analysis methodologies is also indicated

  16. 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...

  17. Dynamical system modeling to simulate donor T cell response to whole exome sequencing-derived recipient peptides: Understanding randomness in alloreactivity incidence following stem cell transplantation.

    Directory of Open Access Journals (Sweden)

    Vishal Koparde

    Full Text Available Quantitative relationship between the magnitude of variation in minor histocompatibility antigens (mHA and graft versus host disease (GVHD pathophysiology in stem cell transplant (SCT donor-recipient pairs (DRP is not established. In order to elucidate this relationship, whole exome sequencing (WES was performed on 27 HLA matched related (MRD, & 50 unrelated donors (URD, to identify nonsynonymous single nucleotide polymorphisms (SNPs. An average 2,463 SNPs were identified in MRD, and 4,287 in URD DRP (p<0.01; resulting peptide antigens that may be presented on HLA class I molecules in each DRP were derived in silico (NetMHCpan ver2.0 and the tissue expression of proteins these were derived from determined (GTex. MRD DRP had an average 3,670 HLA-binding-alloreactive peptides, putative mHA (pmHA with an IC50 of <500 nM, and URD, had 5,386 (p<0.01. To simulate an alloreactive donor cytotoxic T cell response, the array of pmHA in each patient was considered as an operator matrix modifying a hypothetical cytotoxic T cell clonal vector matrix; each responding T cell clone's proliferation was determined by the logistic equation of growth, accounting for HLA binding affinity and tissue expression of each alloreactive peptide. The resulting simulated organ-specific alloreactive T cell clonal growth revealed marked variability, with the T cell count differences spanning orders of magnitude between different DRP. Despite an estimated, uniform set of constants used in the model for all DRP, and a heterogeneously treated group of patients, higher total and organ-specific T cell counts were associated with cumulative incidence of moderate to severe GVHD in recipients. In conclusion, exome wide sequence differences and the variable alloreactive peptide binding to HLA in each DRP yields a large range of possible alloreactive donor T cell responses. Our findings also help understand the apparent randomness observed in the development of alloimmune responses.

  18. 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.

  19. Simulation of Stimuli-Responsive Polymer Networks

    Directory of Open Access Journals (Sweden)

    Thomas Gruhn

    2013-11-01

    Full Text Available The structure and material properties of polymer networks can depend sensitively on changes in the environment. There is a great deal of progress in the development of stimuli-responsive hydrogels for applications like sensors, self-repairing materials or actuators. Biocompatible, smart hydrogels can be used for applications, such as controlled drug delivery and release, or for artificial muscles. Numerical studies have been performed on different length scales and levels of details. Macroscopic theories that describe the network systems with the help of continuous fields are suited to study effects like the stimuli-induced deformation of hydrogels on large scales. In this article, we discuss various macroscopic approaches and describe, in more detail, our phase field model, which allows the calculation of the hydrogel dynamics with the help of a free energy that considers physical and chemical impacts. On a mesoscopic level, polymer systems can be modeled with the help of the self-consistent field theory, which includes the interactions, connectivity, and the entropy of the polymer chains, and does not depend on constitutive equations. We present our recent extension of the method that allows the study of the formation of nano domains in reversibly crosslinked block copolymer networks. Molecular simulations of polymer networks allow the investigation of the behavior of specific systems on a microscopic scale. As an example for microscopic modeling of stimuli sensitive polymer networks, we present our Monte Carlo simulations of a filament network system with crosslinkers.

  20. 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

  1. 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.

  2. 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)

  3. 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...

  4. 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

  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. 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

  7. 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.

  8. Molecular dynamics simulation of nanocrystalline nickel: structure and mechanical properties

    Energy Technology Data Exchange (ETDEWEB)

    Swygenhoven, H. van [Paul Scherrer Inst. (PSI), Villigen (Switzerland); Caro, A. [Comision Nacional de Energia Atomica, San Carlos de Bariloche (Argentina). Centro Atomico Bariloche

    1997-09-01

    Molecular dynamics computer simulations of low temperature elastic and plastic deformation of Ni nanophase samples (3-7 nm) are performed. The samples are polycrystals nucleated from different seeds, with random locations and orientations. Bulk and Young`s modulus, onset of plastic deformation and mechanism responsible for the plastic behaviour are studied and compared with the behaviour of coarse grained samples. (author) 1 fig., 3 refs.

  9. Molecular Dynamics Simulations of Tensile Behavior of Copper

    OpenAIRE

    Sainath, G.; Srinivasan, V. S.; Choudhary, B. K.; Mathew, M. D.; Jayakumar, T.

    2014-01-01

    Molecular dynamics simulations on tensile deformation of initially defect free single crystal copper nanowire oriented in {100} has been carried out at 10 K under adiabatic and isothermal loading conditions. The tensile behaviour was characterized by sharp rise in stress in elastic regime followed by sudden drop at the point of dislocation nucleation. The important finding is that the variation in dislocation density is correlated with the observed stress-strain response. Several interesting ...

  10. Simulation of dynamics of a permanent magnet linear actuator

    DEFF Research Database (Denmark)

    Yatchev, Ivan; Ritchie, Ewen

    2010-01-01

    Comparison of two approaches for the simulation of the dynamic behaviour of a permanent magnet linear actuator is presented. These are full coupled model, where the electromagnetic field, electric circuit and mechanical motion problems are solved simultaneously, and decoupled model, where first...... flexibility when the actuator response is required to be estimated for different external conditions, e.g. external circuit parameters or mechanical loads....

  11. Molecular dynamics simulation of nanocrystalline nickel: structure and mechanical properties

    International Nuclear Information System (INIS)

    Swygenhoven, H. van; Caro, A.

    1997-01-01

    Molecular dynamics computer simulations of low temperature elastic and plastic deformation of Ni nanophase samples (3-7 nm) are performed. The samples are polycrystals nucleated from different seeds, with random locations and orientations. Bulk and Young's modulus, onset of plastic deformation and mechanism responsible for the plastic behaviour are studied and compared with the behaviour of coarse grained samples. (author) 1 fig., 3 refs

  12. 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)

  13. 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.

  14. 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.

  15. Simulations of fusion chamber dynamics and first wall response in a Z-pinch driven fusion–fission hybrid power reactor (Z-FFR)

    Energy Technology Data Exchange (ETDEWEB)

    Qi, J.M., E-mail: qjm06@sina.com [Laboratory of Advanced Nuclear Energy (LANE), Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang 621999 (China); Center for Fusion Energy Science and Technology (CFEST), China Academy of Engineering Physics, Mianyang 621999 (China); Wang, Z., E-mail: wangz_es@caep.cn [Laboratory of Advanced Nuclear Energy (LANE), Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang 621999 (China); Center for Fusion Energy Science and Technology (CFEST), China Academy of Engineering Physics, Mianyang 621999 (China); Chu, Y.Y., E-mail: chuyanyun@caep.cn [Laboratory of Advanced Nuclear Energy (LANE), Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang 621999 (China); Center for Fusion Energy Science and Technology (CFEST), China Academy of Engineering Physics, Mianyang 621999 (China); Li, Z.H., E-mail: lee_march@sina.com [Laboratory of Advanced Nuclear Energy (LANE), Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang 621999 (China)

    2016-03-15

    Highlights: • Z-FFR utilizes DT neutrons to drive a sub-critical fission blanket to produce energy. • A metal shell and Ar gas are employed in the fusion chamber for shock mitigation. • Massive materials can effectively mitigate the thermal heats on the chamber wall. • The W-coated Zr-alloy first wall exhibits good viability as a long-lived component. - Abstract: In a Z-pinch driven fusion–fission hybrid power reactor (Z-FFR), the fusion target will produce enormous energy of ∼1.5 GJ per pulse at a frequency of 0.1 Hz. Almost 20% of the fusion energy yield, approximately 300 MJ, is released in forms of pulsed X-rays. To prevent the first wall from fatal damages by the intense X-rays, a thin spherical metal shell and rare Ar buffer gas are introduced to mitigate the transient X-ray bursts. Radiation hydrodynamics in the fusion chamber were investigated by MULTI-1D simulations, and the corresponding thermal and mechanical loads on the first wall were also obtained. The simulations indicated that by optimizing the design parameters of the metal shell and Ar buffer gas, peak power flux of the thermal heats on the first wall could be mitigated to less than 10{sup 4} W/cm{sup 2} within a time scale of several milliseconds, while peak overpressures of the mechanical loads varying from 0.6 to 0.7 MPa. In addition, the thermomechanical response in a W–coated Zr-alloy first wall was performed by FWDR1D calculations using the derived thermal and mechanical loads as inputs. The temperature and stress fields were analyzed, and the corresponding elastic strains were conducted for primary lifetime estimations by using the Coffin–Manson relationships of both W and Zr-alloy. It was shown that the maximum temperature rises and stresses in the first wall were less than 50 K and 130 MPa respectively, and lifetime of the first wall would be in excess of 10{sup 9} cycles. The chamber exhibits good viability as a long-lived component to sustain the Z-FFR conceptual

  16. Langevin dynamics simulations of large frustrated Josephson junction arrays

    International Nuclear Information System (INIS)

    Groenbech-Jensen, N.; Bishop, A.R.; Lomdahl, P.S.

    1991-01-01

    Long-time Langevin dynamics simulations of large (N x N,N = 128) 2-dimensional arrays of Josephson junctions in a uniformly frustrating external magnetic field are reported. The results demonstrate: (1) Relaxation from an initially random flux configuration as a universal fit to a glassy stretched-exponential type of relaxation for the intermediate temperatures T(0.3 T c approx-lt T approx-lt 0.7 T c ), and an activated dynamic behavior for T ∼ T c ; (2) a glassy (multi-time, multi-length scale) voltage response to an applied current. Intrinsic dynamical symmetry breaking induced by boundaries as nucleation sites for flux lattice defects gives rise to transverse and noisy voltage response

  17. Langevin dynamics simulations of large frustrated Josephson junction arrays

    International Nuclear Information System (INIS)

    Gronbech-Jensen, N.; Bishop, A.R.; Lomdahl, P.S.

    1991-01-01

    Long-time Langevin dynamics simulations of large (N x N, N = 128) 2-dimensional arrays of Josephson junctions in a uniformly frustrating external magnetic field are reported. The results demonstrate: Relaxation from an initially random flux configuration as a ''universal'' fit to a ''glassy'' stretched-exponential type of relaxation for the intermediate temperatures T (0.3 T c approx-lt T approx-lt 0.7 T c ), and an ''activated dynamic'' behavior for T ∼ T c A glassy (multi-time, multi-length scale) voltage response to an applied current. Intrinsic dynamical symmetry breaking induced by boundaries as nucleation sites for flux lattice defects gives rise to transverse and noisy voltage response

  18. Dynamical response of the Arctic winter stratosphere to global warming

    Science.gov (United States)

    Karpechko, A.; Manzini, E.

    2017-12-01

    Climate models often simulate dynamical warming of the Arctic stratosphere as a response to global warming in association with a strengthening of the deep branch of the Brewer-Dobson circulation; however until now, no satisfactory mechanism for such a response has been suggested. Here we investigate the role of stationary planetary waves in the dynamical response of the Arctic winter stratosphere circulation to global warming by analysing simulations performed with atmosphere-only Coupled Model Intercomparison Project Phase 5 (CMIP5) models driven by prescribed sea surface temperatures (SSTs). We focus on December-February (DJF) because this is the period when the troposphere and stratosphere are strongly coupled. When forced by increased SSTs, all the models analysed here simulate Arctic stratosphere dynamical warming, mostly due to increased upward propagation of quasi-stationary wave number 1, as diagnosed by the meridional eddy heat flux. By analysing intermodel spread in the response we show that the stratospheric warming and increased wave flux to the stratosphere correlate with the strengthening of the zonal winds in subtropics and mid-latitudes near the tropopause- a robust response to global warming. These results support previous studies of future Arctic stratosphere changes and suggest a dynamical warming of the Arctic wintertime polar vortex as the most likely response to global warming.

  19. 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

  20. 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.

  1. 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)

  2. 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)

  3. Integrated simulation of emergency response in disasters

    International Nuclear Information System (INIS)

    Kanno, Taro; Furuta, Kazuo

    2005-01-01

    An integrated simulation system of emergency response in disasters is under development that can consider various factors of disasters, such as disaster phenomena, activities of response organizations, resident behavior, and their environment. The aim of this system is to provide support for design and assessment of disaster management systems. This paper introduces the conceptual design of the entire system and presents simulators of organizational behavior in nuclear and earthquake disasters. (author)

  4. 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)

  5. The Dynamic Responsiveness of Organizations

    DEFF Research Database (Denmark)

    Andersen, Torben Juul

    Organizational studies should address contemporary challenges of dealing effectively with the increasingly complex and dynamic business conditions. In this context we argue that structural features are linked to the corporate strategy process and affect the organization’s ability to respond...... to respond to uncertain and changing conditions. We apply this model to interactions among individuals in organizations where ongoing experiential insights among dispersed operating managers interact with the forward-looking planning considerations around top-management. This identifies an organization...... identifies a dynamic system of interacting fast and slow processes. The fast system observes and reacts to environmental stimuli and the slow system interprets events and reasons about future actions. When the fast and slow processes interact they form a dynamic adaptive system that allows the organization...

  6. 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 ...

  7. 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

  8. 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)

  9. 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.

  10. Fuel Estimation Using Dynamic Response

    National Research Council Canada - National Science Library

    Hines, Michael S

    2007-01-01

    ...?s simulated satellite (SimSAT) to known control inputs. With an iterative process, the moment of inertia of SimSAT about the yaw axis was estimated by matching a model of SimSAT to the measured angular rates...

  11. Dynamic Response Testing in an Electrically Heated Reactor Test Facility

    Science.gov (United States)

    Bragg-Sitton, Shannon M.; Morton, T. J.

    2006-01-01

    Non-nuclear testing can be a valuable tool in development of a space nuclear power or propulsion system. In a non-nuclear test bed, electric heaters are used to simulate the heat from nuclear fuel. Standard testing allows one to fully assess thermal, heat transfer, and stress related attributes of a given system, but fails to demonstrate the dynamic response that would be present in an integrated, fueled reactor system. The integration of thermal hydraulic hardware tests with simulated neutronic response provides a bridge between electrically heated testing and full nuclear testing. By implementing a neutronic response model to simulate the dynamic response that would be expected in a fueled reactor system, one can better understand system integration issues, characterize integrated system response times and response characteristics, and assess potential design improvements at a relatively small fiscal investment. Initial system dynamic response testing was demonstrated on the integrated SAFE-100a heat pipe cooled, electrically heated reactor and heat exchanger hardware, utilizing a one-group solution to the point kinetics equations to simulate the expected neutronic response of the system (Bragg-Sitton, 2005). The current paper applies the same testing methodology to a direct drive gas cooled reactor system, demonstrating the applicability of the testing methodology to any reactor type and demonstrating the variation in system response characteristics in different reactor concepts. In each testing application, core power transients were controlled by a point kinetics model with reactivity feedback based on core average temperature; the neutron generation time and the temperature feedback coefficient are provided as model inputs. Although both system designs utilize a fast spectrum reactor, the method of cooling the reactor differs significantly, leading to a variable system response that can be demonstrated and assessed in a non-nuclear test facility.

  12. Analog circuit design designing dynamic circuit response

    CERN Document Server

    Feucht, Dennis

    2010-01-01

    This second volume, Designing Dynamic Circuit Response builds upon the first volume Designing Amplifier Circuits by extending coverage to include reactances and their time- and frequency-related behavioral consequences.

  13. 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.

  14. 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.

  15. 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.

  16. 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

    Ankle-foot orthoses are frequently used interventions to correct pathological gait. Their effects on the kinematics and kinetics of the proximal joints are of great interest when prescribing ankle-foot orthoses to specific patient groups. Mathematical Dynamic Model (MADYMO) is developed to simulate motor vehicle crash situations and analyze tissue injuries of the occupants based multibody dynamic theories. Joint kinetics output from an inverse model were perturbed and input to the forward model to examine the effects of changes in the internal sagittal ankle moment on knee and hip kinematics following heel strike. Increasing the internal ankle moment (augmentation, equivalent to gastroc-soleus contraction) produced less pronounced changes in kinematic results at the hip, knee and ankle than decreasing the moment (attenuation, equivalent to gastroc-soleus relaxation). Altering the internal ankle moment produced two distinctly different kinematic curve morphologies at the hip. Decreased internal ankle moments increased hip flexion, peaking at roughly 8% of the gait cycle. Increasing internal ankle moments decreased hip flexion to a lesser degree, and approached normal at the same point in the gait cycle. Increasing the internal ankle moment produced relatively small, well-behaved extension-biased kinematic results at the knee. Decreasing the internal ankle moment produced more substantial changes in knee kinematics towards flexion that increased with perturbation magnitude. Curve morphologies were similar to those at the hip. Immediately following heel strike, kinematic results at the ankle showed movement in the direction of the internal moment perturbation. Increased internal moments resulted in kinematic patterns that rapidly approach normal after initial differences. When the internal ankle moment was decreased, differences from normal were much greater and did not rapidly decrease. This study shows that MADYMO can be successfully applied to accomplish forward

  17. Dynamical System Modeling to Simulate Donor T Cell Response to Whole Exome Sequencing-Derived Recipient Peptides Demonstrates Different Alloreactivity Potential in HLA-Matched and -Mismatched Donor-Recipient Pairs.

    Science.gov (United States)

    Abdul Razzaq, Badar; Scalora, Allison; Koparde, Vishal N; Meier, Jeremy; Mahmood, Musa; Salman, Salman; Jameson-Lee, Max; Serrano, Myrna G; Sheth, Nihar; Voelkner, Mark; Kobulnicky, David J; Roberts, Catherine H; Ferreira-Gonzalez, Andrea; Manjili, Masoud H; Buck, Gregory A; Neale, Michael C; Toor, Amir A

    2016-05-01

    Immune reconstitution kinetics and subsequent clinical outcomes in HLA-matched recipients of allogeneic stem cell transplantation (SCT) are variable and difficult to predict. Considering SCT as a dynamical system may allow sequence differences across the exomes of the transplant donors and recipients to be used to simulate an alloreactive T cell response, which may allow better clinical outcome prediction. To accomplish this, whole exome sequencing was performed on 34 HLA-matched SCT donor-recipient pairs (DRPs) and the nucleotide sequence differences translated to peptides. The binding affinity of the peptides to the relevant HLA in each DRP was determined. The resulting array of peptide-HLA binding affinity values in each patient was considered as an operator modifying a hypothetical T cell repertoire vector, in which each T cell clone proliferates in accordance with the logistic equation of growth. Using an iterating system of matrices, each simulated T cell clone's growth was calculated with the steady-state population being proportional to the magnitude of the binding affinity of the driving HLA-peptide complex. Incorporating competition between T cell clones responding to different HLA-peptide complexes reproduces a number of features of clinically observed T cell clonal repertoire in the simulated repertoire, including sigmoidal growth kinetics of individual T cell clones and overall repertoire, Power Law clonal frequency distribution, increase in repertoire complexity over time with increasing clonal diversity, and alteration of clonal dominance when a different antigen array is encountered, such as in SCT. The simulated, alloreactive T cell repertoire was markedly different in HLA-matched DRPs. The patterns were differentiated by rate of growth and steady-state magnitude of the simulated T cell repertoire and demonstrate a possible correlation with survival. In conclusion, exome wide sequence differences in DRPs may allow simulation of donor alloreactive T

  18. Quality of computerized blast load simulation for non-linear dynamic ...

    African Journals Online (AJOL)

    Quality of computerized blast load simulation for non-linear dynamic response ... commercial software system and a special-purpose, blast-specific software product to ... depend both on the analysis model of choice and the stand-off distances.

  19. 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.

  20. Dynamic simulation of the 2 MWt slowpoke heating reactor

    International Nuclear Information System (INIS)

    Tseng, C.M.; Lepp, R.M.

    1982-04-01

    A 2 MWt SLOWPOKE reactor, intended for commercial space heating, is being developed at the Chalk River Nuclear Laboratories. A small-signal dynamic simulation of this reactor, without closed-loop control, was developed. Basic equations were used to describe the physical phenomena in each kf the eight reactor subsystems. These equations were then linearized about the normal operation conditions and rearranged in a dimensionless form for implementation. The overall simulation is non-linear. Slow transient responses (minutes to days) of the simulation to both reactivity and temperature perturbations were measured at full power. In all cases the system reached a new steady state in times varying from 12 h to 250 h. These results illustrate the benefits of the inherent negative reactivity feedback of this reactor concept. The addition of closed-loop control using core outlet temperature as the controlled variable to move a beryllium reflector is also examined

  1. 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.

  2. 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

  3. 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)

  4. Simulation error propagation for a dynamic rod worth measurement technique

    International Nuclear Information System (INIS)

    Kastanya, D.F.; Turinsky, P.J.

    1996-01-01

    KRSKO nuclear station, subsequently adapted by Westinghouse, introduced the dynamic rod worth measurement (DRWM) technique for measuring pressurized water reactor rod worths. This technique has the potential for reduced test time and primary loop waste water versus alternatives. The measurement is performed starting from a slightly supercritical state with all rods out (ARO), driving a bank in at the maximum stepping rate, and recording the ex-core detectors responses and bank position as a function of time. The static bank worth is obtained by (1) using the ex-core detectors' responses to obtain the core average flux (2) using the core average flux in the inverse point-kinetics equations to obtain the dynamic bank worth (3) converting the dynamic bank worth to the static bank worth. In this data interpretation process, various calculated quantities obtained from a core simulator are utilized. This paper presents an analysis of the sensitivity to the impact of core simulator errors on the deduced static bank worth

  5. Dynamical response of the Galileo Galilei on the ground rotor to test the equivalence principle: Theory, simulation, and experiment. II. The rejection of common mode forces

    International Nuclear Information System (INIS)

    Comandi, G.L.; Toncelli, R.; Chiofalo, M.L.; Bramanti, D.; Nobili, A.M.

    2006-01-01

    'Galileo Galilei on the ground' (GGG) is a fast rotating differential accelerometer designed to test the equivalence principle (EP). Its sensitivity to differential effects, such as the effect of an EP violation, depends crucially on the capability of the accelerometer to reject all effects acting in common mode. By applying the theoretical and simulation methods reported in Part I of this work, and tested therein against experimental data, we predict the occurrence of an enhanced common mode rejection of the GGG accelerometer. We demonstrate that the best rejection of common mode disturbances can be tuned in a controlled way by varying the spin frequency of the GGG rotor

  6. 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.

  7. A Dynamical Training and Design Simulator for Active Catheters

    Directory of Open Access Journals (Sweden)

    Georges Dumont

    2008-11-01

    Full Text Available This work addresses the design of an active multi-link micro-catheter actuated by Shape Memory Alloy (SMA micro actuators. This may be a response to one medical major demand on such devices, which will be useful for surgical explorations and interventions. In this paper, we focus on a training and design simulator dedicated to such catheters. This simulator is based on an original simulation platform (OpenMASK. The catheter is a robotic system, which is evaluated by a dynamical simulation addressing a navigation task in its environment. The design of the prototype and its mechanical model are presented. We develop an interaction model for contact. This model uses a real medical database for which distance cartography is proposed. Then we focus on an autonomous control model based on a multi-agent approach and including the behaviour description of the SMA actuators. Results of mechanical simulations including interaction with the ducts are presented. Furthermore, the interest of such a simulator is presented by applying virtual prototyping techniques for the design optimization. This optimization process is achieved by using genetic algorithms at different stages with respect to the specified task.

  8. A Dynamical Training and Design Simulator for Active Catheters

    Directory of Open Access Journals (Sweden)

    Georges Dumont

    2004-12-01

    Full Text Available This work addresses the design of an active multi-link micro-catheter actuated by Shape Memory Alloy (SMA micro actuators. This may be a response to one medical major demand on such devices, which will be useful for surgical explorations and interventions. In this paper, we focus on a training and design simulator dedicated to such catheters. This simulator is based on an original simulation platform (OpenMASK. The catheter is a robotic system, which is evaluated by a dynamical simulation addressing a navigation task in its environment. The design of the prototype and its mechanical model are presented. We develop an interaction model for contact. This model uses a real medical database for which distance cartography is proposed. Then we focus on an autonomous control model based on a multi-agent approach and including the behaviour description of the SMA actuators. Results of mechanical simulations including interaction with the ducts are presented. Furthermore, the interest of such a simulator is presented by applying virtual prototyping techniques for the design optimization. This optimization process is achieved by using genetic algorithms at different stages with respect to the specified task.

  9. The Multiscale Material Point Method for Simulating Transient Responses

    Science.gov (United States)

    Chen, Zhen; Su, Yu-Chen; Zhang, Hetao; Jiang, Shan; Sewell, Thomas

    2015-06-01

    To effectively simulate multiscale transient responses such as impact and penetration without invoking master/slave treatment, the multiscale material point method (Multi-MPM) is being developed in which molecular dynamics at nanoscale and dissipative particle dynamics at mesoscale might be concurrently handled within the framework of the original MPM at microscale (continuum level). The proposed numerical scheme for concurrently linking different scales is described in this paper with simple examples for demonstration. It is shown from the preliminary study that the mapping and re-mapping procedure used in the original MPM could coarse-grain the information at fine scale and that the proposed interfacial scheme could provide a smooth link between different scales. Since the original MPM is an extension from computational fluid dynamics to solid dynamics, the proposed Multi-MPM might also become robust for dealing with multiphase interactions involving failure evolution. This work is supported in part by DTRA and NSFC.

  10. Simulated impacts of insect defoliation on forest carbon dynamics

    International Nuclear Information System (INIS)

    Medvigy, D; Clark, K L; Skowronski, N S; Schäfer, K V R

    2012-01-01

    Many temperate and boreal forests are subject to insect epidemics. In the eastern US, over 41 million meters squared of tree basal area are thought to be at risk of gypsy moth defoliation. However, the decadal-to-century scale implications of defoliation events for ecosystem carbon dynamics are not well understood. In this study, the effects of defoliation intensity, periodicity and spatial pattern on the carbon cycle are investigated in a set of idealized model simulations. A mechanistic terrestrial biosphere model, ecosystem demography model 2, is driven with observations from a xeric oak–pine forest located in the New Jersey Pine Barrens. Simulations indicate that net ecosystem productivity (equal to photosynthesis minus respiration) decreases linearly with increasing defoliation intensity. However, because of interactions between defoliation and drought effects, aboveground biomass exhibits a nonlinear decrease with increasing defoliation intensity. The ecosystem responds strongly with both reduced productivity and biomass loss when defoliation periodicity varies from 5 to 15 yr, but exhibits a relatively weak response when defoliation periodicity varies from 15 to 60 yr. Simulations of spatially heterogeneous defoliation resulted in markedly smaller carbon stocks than simulations with spatially homogeneous defoliation. These results show that gypsy moth defoliation has a large effect on oak–pine forest biomass dynamics, functioning and its capacity to act as a carbon sink. (letter)

  11. 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.

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

    Directory of Open Access Journals (Sweden)

    Ching-Sung Wang

    2016-08-01

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

  13. 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)

  14. Dynamic computer simulation of the Fort St. Vrain steam turbines

    International Nuclear Information System (INIS)

    Conklin, J.C.

    1983-01-01

    A computer simulation is described for the dynamic response of the Fort St. Vrain nuclear reactor regenerative intermediate- and low-pressure steam turbines. The fundamental computer-modeling assumptions for the turbines and feedwater heaters are developed. A turbine heat balance specifying steam and feedwater conditions at a given generator load and the volumes of the feedwater heaters are all that are necessary as descriptive input parameters. Actual plant data for a generator load reduction from 100 to 50% power (which occurred as part of a plant transient on November 9, 1981) are compared with computer-generated predictions, with reasonably good agreement

  15. 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.

  16. Computational methods for coupling microstructural and micromechanical materials response simulations

    Energy Technology Data Exchange (ETDEWEB)

    HOLM,ELIZABETH A.; BATTAILE,CORBETT C.; BUCHHEIT,THOMAS E.; FANG,HUEI ELIOT; RINTOUL,MARK DANIEL; VEDULA,VENKATA R.; GLASS,S. JILL; KNOROVSKY,GERALD A.; NEILSEN,MICHAEL K.; WELLMAN,GERALD W.; SULSKY,DEBORAH; SHEN,YU-LIN; SCHREYER,H. BUCK

    2000-04-01

    Computational materials simulations have traditionally focused on individual phenomena: grain growth, crack propagation, plastic flow, etc. However, real materials behavior results from a complex interplay between phenomena. In this project, the authors explored methods for coupling mesoscale simulations of microstructural evolution and micromechanical response. In one case, massively parallel (MP) simulations for grain evolution and microcracking in alumina stronglink materials were dynamically coupled. In the other, codes for domain coarsening and plastic deformation in CuSi braze alloys were iteratively linked. this program provided the first comparison of two promising ways to integrate mesoscale computer codes. Coupled microstructural/micromechanical codes were applied to experimentally observed microstructures for the first time. In addition to the coupled codes, this project developed a suite of new computational capabilities (PARGRAIN, GLAD, OOF, MPM, polycrystal plasticity, front tracking). The problem of plasticity length scale in continuum calculations was recognized and a solution strategy was developed. The simulations were experimentally validated on stockpile materials.

  17. 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...

  18. Dynamic response of structures with uncertain parameters

    International Nuclear Information System (INIS)

    Cai, Z H; Liu, Y; Yang, Y

    2010-01-01

    In this paper, an interval method for the dynamic response of structures with uncertain parameters is presented. In the presented method, the structural physical and geometric parameters and loads can be considered as interval variables. The structural stiffness matrix, mass matrix and loading vectors are described as the sum of two parts corresponding to the deterministic matrix and the uncertainty of the interval parameters. The interval problem is then transformed into approximate deterministic one. The Laplace transform is used to transform the equations of the dynamic system into linear algebra equations. The Maclaurin series expansion is applied on the modified dynamic equation in order to deal with the linear algebra equations. Numerical examples are studied by the presented interval method for the cases with and without damping. The upper bound and lower bound of the dynamic responses of the examples are compared, and it shows that the presented method is effective.

  19. Implementation of Parallel Dynamic Simulation on Shared-Memory vs. Distributed-Memory Environments

    Energy Technology Data Exchange (ETDEWEB)

    Jin, Shuangshuang; Chen, Yousu; Wu, Di; Diao, Ruisheng; Huang, Zhenyu

    2015-12-09

    Power system dynamic simulation computes the system response to a sequence of large disturbance, such as sudden changes in generation or load, or a network short circuit followed by protective branch switching operation. It consists of a large set of differential and algebraic equations, which is computational intensive and challenging to solve using single-processor based dynamic simulation solution. High-performance computing (HPC) based parallel computing is a very promising technology to speed up the computation and facilitate the simulation process. This paper presents two different parallel implementations of power grid dynamic simulation using Open Multi-processing (OpenMP) on shared-memory platform, and Message Passing Interface (MPI) on distributed-memory clusters, respectively. The difference of the parallel simulation algorithms and architectures of the two HPC technologies are illustrated, and their performances for running parallel dynamic simulation are compared and demonstrated.

  20. Nonlinear Dynamic Response of Compliant Journal Bearings

    Directory of Open Access Journals (Sweden)

    Glavatskih S.

    2012-07-01

    Full Text Available This paper investigates the dynamic response of the compliant tilting pad journal bearings subjected to synchronous excitation. Bearing compliance is affected by the properties of pad liner and pad support geometry. Different unbalance eccentricities are considered. It is shown that bearing dynamic response is non-linear. Journal orbit complexity increases with pad compliance though the orbit amplitudes are marginally affected at low loads. At high loads, the journal is forced to operate outside the bearing clearance. The polymer liner reduces the maximum oil film pressure by a factor of 2 when compared to the white metal liner. The nonlinear dynamic response of compliant tilting pad journal bearings is thoroughly discussed.

  1. Modeling and simulation of dynamic voltage restorer in power system

    International Nuclear Information System (INIS)

    Abdel Aziz, M.A.A.M.

    2012-01-01

    There are many loads subjected to several Power Quality Problems such as voltage sags/swells, unbalance, harmonics distortion, and short interruption. These loads encompass a wide range of equipment which are very sensitive to voltage disturbances. The Dynamic Voltage Restorer (DVR) has recently been introduced to protect sensitive loads from voltage sags and other voltage disturbances in addition to this, it mitigates current harmonics distortion. It is a series connected power electronic based device. It is considered as one of the most efficient and effective solutions. Its appeal includes smaller size and fast dynamic response to disturbances. This work describes a proposal of the DVR to improve power quality distribution (medium voltage) system. The control of the compensation voltage and harmonics cancellation in the DVR is based on Adaptive Noise Canceling (ANC) technique. Simulation results carried out by PSCAD/EMTDC to investigate the performance of the proposed method.

  2. Dynamic simulation of a forced circulation evaporating system

    International Nuclear Information System (INIS)

    Lee, J.S.; Lee, K.J.

    1993-01-01

    A dynamic simulation program has been developed to simulate the forced circulation evaporating system of the Kori PWR Power Plant in Korea which is used to treat liquid waste containing boric acid. Energy and mass balances for the vapor and liquid phases are used to describe the interaction among system components such as the vapor body, heater jacket and condenser. In order to simulate entrainment carryover in the sieve tray column and wire mesh pad, Kister's and Carpenter-Othmer's correlations are adopted, respectively. A new correlation formula is also suggested to simulate the geometric effect of the vapor body. A fuzzy heuristic controller and conventional controllers such as P (proportional), PI (proportional-integral) and PID (proportional-integral-derivative) controls are incorporated to observe their responses to a given disturbance. The simulations show good agreement with the real operation data. It is also identified that the vapor velocity or flow rate in the sieve tray column determines the system decontamination factor (DF), and that the longer the vapor body is, the less entrainment carryover occurs out of the vapor body. In addition, the wire mesh pad is identified as maintaining very high deentrainment efficiency even though the vapor velocity may show large fluctuations. With respect to system control, the fuzzy heuristic controller approaches a new steady state faster than conventional controllers. Also the fuzzy controller maintains higher DF during transients and is stronger against time delay in the control components. (Author)

  3. Dissipative particle dynamics simulations for biological tissues: rheology and competition

    International Nuclear Information System (INIS)

    Basan, Markus; Prost, Jacques; Joanny, Jean-François; Elgeti, Jens

    2011-01-01

    In this work, we model biological tissues using a simple, mechanistic simulation based on dissipative particle dynamics. We investigate the continuum behavior of the simulated tissue and determine its dependence on the properties of the individual cell. Cells in our simulation adhere to each other, expand in volume, divide after reaching a specific size checkpoint and undergo apoptosis at a constant rate, leading to a steady-state homeostatic pressure in the tissue. We measure the dependence of the homeostatic state on the microscopic parameters of our model and show that homeostatic pressure, rather than the unconfined rate of cell division, determines the outcome of tissue competitions. Simulated cell aggregates are cohesive and round up due to the effect of tissue surface tension, which we measure for different tissues. Furthermore, mixtures of different cells unmix according to their adhesive properties. Using a variety of shear and creep simulations, we study tissue rheology by measuring yield stresses, shear viscosities, complex viscosities as well as the loss tangents as a function of model parameters. We find that cell division and apoptosis lead to a vanishing yield stress and fluid-like tissues. The effects of different adhesion strengths and levels of noise on the rheology of the tissue are also measured. In addition, we find that the level of cell division and apoptosis drives the diffusion of cells in the tissue. Finally, we present a method for measuring the compressibility of the tissue and its response to external stress via cell division and apoptosis

  4. 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)

  5. A spectral approach for discrete dislocation dynamics simulations of nanoindentation

    Science.gov (United States)

    Bertin, Nicolas; Glavas, Vedran; Datta, Dibakar; Cai, Wei

    2018-07-01

    We present a spectral approach to perform nanoindentation simulations using three-dimensional nodal discrete dislocation dynamics. The method relies on a two step approach. First, the contact problem between an indenter of arbitrary shape and an isotropic elastic half-space is solved using a spectral iterative algorithm, and the contact pressure is fully determined on the half-space surface. The contact pressure is then used as a boundary condition of the spectral solver to determine the resulting stress field produced in the simulation volume. In both stages, the mechanical fields are decomposed into Fourier modes and are efficiently computed using fast Fourier transforms. To further improve the computational efficiency, the method is coupled with a subcycling integrator and a special approach is devised to approximate the displacement field associated with surface steps. As a benchmark, the method is used to compute the response of an elastic half-space using different types of indenter. An example of a dislocation dynamics nanoindentation simulation with complex initial microstructure is presented.

  6. Dynamic Response of a Floating Bridge Structure

    OpenAIRE

    Viuff, Thomas; Leira, Bernt Johan; Øiseth, Ole; Xiang, Xu

    2016-01-01

    A theoretical overview of the stochastic dynamic analysis of a floating bridge structure is presented. Emphasis is on the wave-induced response and the waves on the sea surface are idealized as a zero mean stationary Gaussian process. The first-order wave load processes are derived using linear potential theory and the structural idealization is based on the Finite Element Method. A frequency response calculation is presented for a simplified floating bridge structure example emphasising the ...

  7. Dynamic epigenetic responses to muscle contraction

    DEFF Research Database (Denmark)

    Rasmussen, Morten; Zierath, Juleen R; Barrès, Romain

    2014-01-01

    Skeletal muscle is a malleable organ that responds to a single acute exercise bout by inducing the expression of genes involved in structural, metabolic and functional adaptations. Several epigenetic mechanisms including histone H4 deacetylation and loss of promoter methylation have been implicated...... in modifying exercise-responsive gene expression. These transient changes suggest that epigenetic mechanisms are not restricted to early stages of human development but are broad dynamic controllers of genomic plasticity in response to environmental factors....

  8. The response dynamics of preferential choice.

    Science.gov (United States)

    Koop, Gregory J; Johnson, Joseph G

    2013-12-01

    The ubiquity of psychological process models requires an increased degree of sophistication in the methods and metrics that we use to evaluate them. We contribute to this venture by capitalizing on recent work in cognitive science analyzing response dynamics, which shows that the bearing information processing dynamics have on intended action is also revealed in the motor system. This decidedly "embodied" view suggests that researchers are missing out on potential dependent variables with which to evaluate their models-those associated with the motor response that produces a choice. The current work develops a method for collecting and analyzing such data in the domain of decision making. We first validate this method using widely normed stimuli from the International Affective Picture System (Experiment 1), and demonstrate that curvature in response trajectories provides a metric of the competition between choice options. We next extend the method to risky decision making (Experiment 2) and develop predictions for three popular classes of process model. The data provided by response dynamics demonstrate that choices contrary to the maxim of risk seeking in losses and risk aversion in gains may be the product of at least one "online" preference reversal, and can thus begin to discriminate amongst the candidate models. Finally, we incorporate attentional data collected via eye-tracking (Experiment 3) to develop a formal computational model of joint information sampling and preference accumulation. In sum, we validate response dynamics for use in preferential choice tasks and demonstrate the unique conclusions afforded by response dynamics over and above traditional methods. Copyright © 2013 Elsevier Inc. All rights reserved.

  9. 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

  10. 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.

  11. 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.

  12. 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

  13. The effect of stress tolerance on dynamics of activity-travel behavior : numerical simulation results

    NARCIS (Netherlands)

    Psarra, I.; Arentze, T.A.; Timmermans, H.J.P.

    2014-01-01

    The primary and secondary effects of various spatial and transportation policies can be evaluated with models of activity–travel behavior. Whereas existing activity-based models of travel demand simulate a typical day, dynamic models simulate behavioral response to endogenous or exogenous change,

  14. Dynamic response of tunnels in jointed rocks

    International Nuclear Information System (INIS)

    Heuze, F.E.; Shaffer, R.J.; Walton, O.R.; Maddix, D.M.

    1992-03-01

    We describe the application of the Discrete Element Method (DEM) to the dynamic analysis of the response of tunnels in jointed rocks to earthquake loading. In situations where large motions of many blocks and collapse occur, the discontinuum-based DEM approach appears superior to other methods of analysis

  15. Probing into frictional contact dynamics by ultrasound and electrical simulations

    Directory of Open Access Journals (Sweden)

    Changshan Jin

    2014-12-01

    Full Text Available Friction arises in the interface of friction pair, and therefore, it is difficult to detect it. Ultrasonic means, as a NDT, is the correct alternative. This paper introduces a means of detecting dynamic contact and an interpretation of behaviors of dry friction. It has been determined that frictional surfaces have a specific property of dynamic response hardening (DRH. Dynamic response forces and oscillation arise during static–kinetic transition process. While the contact zone of sliding surfaces appears “hard” in motion, it appears “soft” at rest. Consequently, a separation of the surfaces occurs and the real area of contact is decreased as sliding velocity increases. This is the cause of F–v descent phenomenon. When the friction comes to a rest, the remaining process of DRH and micro-oscillation do not disappear instantaneously, instead they gradually return to their original static position. The contact area, therefore, is increased by rest period (F–T ascent characteristics. Based on analogies between a solid unit (η–m–k and an R-L-C circuit, the DRH is demonstrated by electrical simulations.

  16. Dynamic simulator for nuclear power plants (DSNP): development, verification, and expansion of modules

    International Nuclear Information System (INIS)

    Larson, H.A.; Dean, E.M.; Koenig, J.F.; Gale, J.G.; Lehto, W.K.

    1984-01-01

    The DSNP Simulation Language facilitates whole reactor plant simulation and design. Verification includes DSNP dynamic modeling of Experimental Breeder Reactor No. 2 (EBR-II) plant experiments as well as comparisons with verified simulation programs. Great flexibility is allowed in expanding the DSNP language and accommodate other computer languages. The component modules of DSNP, contained in libraries, are continually updated with new, improved, and verified modules. The modules are used to simulate the dynamic response of LMFBR reactor systems to upset and transient conditions, with special emphasis on investigations of inherent shutdown mechanisms

  17. 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 ...

  18. 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.

  19. 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)

  20. 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

  1. 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)

  2. 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.

  3. Modeling of Dynamic Responses in Building Insulation

    Directory of Open Access Journals (Sweden)

    Anna Antonyová

    2015-10-01

    Full Text Available In this research a measurement systemwas developedfor monitoring humidity and temperature in the cavity between the wall and the insulating material in the building envelope. This new technology does not disturb the insulating material during testing. The measurement system can also be applied to insulation fixed ten or twenty years earlier and sufficiently reveals the quality of the insulation. A mathematical model is proposed to characterize the dynamic responses in the cavity between the wall and the building insulation as influenced by weather conditions.These dynamic responses are manifested as a delay of both humidity and temperature changes in the cavity when compared with the changes in the ambient surrounding of the building. The process is then modeled through numerical methods and statistical analysis of the experimental data obtained using the new system of measurement.

  4. Dynamic lateral response of suction caissons

    DEFF Research Database (Denmark)

    Latini, Chiara; Zania, Varvara

    2017-01-01

    Deeper water installations of offshore wind turbines may be supported by jacket structures. This study investigates the dynamic response of suction caissons for jackets by analysing 3D finite element models in the frequency domain. The numerical modelling was firstly validated by analytical...... solutions for pile foundations. Groups of crucial dimensionless parameters related to the soil profile and the foundation geometry are identified and their effects on the response of suction caissons are studied. Static stiffness coefficients are presented in a form of mathematical formulas obtained...... by fitting the numerical results, pertaining foundations with different slenderness ratios and embedded in different soil profiles. Sensitivity of the dynamic impedances of suction caissons on the skirt length was showed in this study. Moreover, the results for the suction caissons indicated that the overall...

  5. Dynamic response of high speed centrifuge for reprocessing plant

    International Nuclear Information System (INIS)

    Rajput, Gaurav; Satish Kumar, V.; Selvaraj, T.; Ananda Rao, S.M.; Ravisankar, A.

    2012-01-01

    The standard for balancing the rotating bowl describes only the details about the selection of balance quality grade and the permissible residual unbalance for different operating speeds. This paper presents the effects of unbalance on the rotating bowl of high speed centrifuge used in reprocessing of spent nuclear fuel. In this study, the residual unbalance is evaluated for different recommended balancing grades in accordance with the ISO 1940. This unbalance mass generates dynamic force which acts on the rotor. The dynamic response of the rotor like displacements and stresses under this dynamic force are studied by numerical simulation. Finally, the effect of residual unbalance on the rotating bowl performance for different balancing grades is discussed. The experimental measurements are also carried out for the case of G 1.0 grade balanced rotating bowl to validate the resonance frequency as well as vibration amplitudes. (author)

  6. 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...

  7. Dynamic response analysis of DFB fibre lasers

    DEFF Research Database (Denmark)

    Yujun, Qian; Varming, Poul; Povlsen, Jørn Hedegaard

    1998-01-01

    We present a model for relative intensity noise (RIN) in DFB fibre lasers which predicts measured characteristics accurately. Calculation results implies that the RIN decreases rapidly with stronger Bragg grating and higher pump power. We propose here a simplified model based on three spatially...... independent rate equations to describe the dynamic response of erbium doped DFB fibre lasers on pump power fluctuations, using coupled-mode theory to calculate the steady-state hole-burning of the erbium ion inversion...

  8. Weak simulated extratropical responses to complete tropical deforestation

    Science.gov (United States)

    Findell, K.L.; Knutson, T.R.; Milly, P.C.D.

    2006-01-01

    The Geophysical Fluid Dynamics Laboratory atmosphere-land model version 2 (AM2/LM2) coupled to a 50-m-thick slab ocean model has been used to investigate remote responses to tropical deforestation. Magnitudes and significance of differences between a control run and a deforested run are assessed through comparisons of 50-yr time series, accounting for autocorrelation and field significance. Complete conversion of the broadleaf evergreen forests of South America, central Africa, and the islands of Oceania to grasslands leads to highly significant local responses. In addition, a broad but mild warming is seen throughout the tropical troposphere (deforested run and the control run are similar in magnitude and area to the differences between nonoverlapping segments of the control run. These simulations suggest that extratropical responses to complete tropical deforestation are unlikely to be distinguishable from natural climate variability.

  9. 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.

  10. 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

  11. Simulation of operators' response in emergencies

    International Nuclear Information System (INIS)

    Rasmussen, J.

    1986-09-01

    For the simulation of the accidential course of events in industrial process plants, a model is needed of operators' response to the cues presented by the system. A model is proposed, based on the simplifications which can be made when restricting attention to the operator functions having significants for a probabilistic risk analysis, and to anly skill and rule based performance, i.e., to responses in the early phase of an accident. The model is based on Brunswik's lens model, a model of the normal task repertoire, and on a taxonomy of human errors. To bring the model in perspective, a review of the state of the art of cognitive models of human behaviour is included. (author)

  12. 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....

  13. 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

  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; 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

  15. 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

  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. Structural optimization for nonlinear dynamic response

    DEFF Research Database (Denmark)

    Dou, Suguang; Strachan, B. Scott; Shaw, Steven W.

    2015-01-01

    by a single vibrating mode, or by a pair of internally resonant modes. The approach combines techniques from nonlinear dynamics, computational mechanics and optimization, and it allows one to relate the geometric and material properties of structural elements to terms in the normal form for a given resonance......Much is known about the nonlinear resonant response of mechanical systems, but methods for the systematic design of structures that optimize aspects of these responses have received little attention. Progress in this area is particularly important in the area of micro-systems, where nonlinear...... resonant behaviour is being used for a variety of applications in sensing and signal conditioning. In this work, we describe a computational method that provides a systematic means for manipulating and optimizing features of nonlinear resonant responses of mechanical structures that are described...

  19. 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

  20. Dynamic response of cracked hexagonal subassembly ducts

    International Nuclear Information System (INIS)

    Glazik, J.L.; Petroski, H.J.

    1979-01-01

    The hexagonal subassembly ducts (hexcans) of current Liquid Metal Fast Breeder Reactor (LMFBR) designs are typically made of 20% coldworked Type 316 stainless steel. Prolonged exposure of this initially tough and ductile material to a fast neutron flux at high temperatures can result in severe embrittlement. Under these conditions, the unstable crack propagation of flaws, which may have been introduced during fabrication or transportation of the hexcans, is a problem of interest in LMFBR safety analysis. The abnormal overpressurization resulting from certain interactions within a subassembly, or the rupture of one or more fuel pins, may be sufficient to overload an otherwise subcritical crack in an embrittled hexcan. This paper examines the dynamic elastic response of flawed and unflawed fast reactor subassembly ducts. A plane-strain finite element analysis was performed for ducts containing internal corner cracks, as well as external midflat cracks. Two worst case loading situations were considered: rapid uniform internal pressurization and suddenly applied point loads at opposite midflats. The finite-element code CHILES, which can accomodate the stress singularities that occur at crack tips, was given dynamic capabilities through the inclusion of a consistent mass matrix and step-by-step time integration scheme. The SAP IV code was also employed for eigenvalue analysis and modal response. Although this code does not contain singular elements in its element library, dynamic stress intensity factors were calculated by a technique requiring only ordinary isoparametric quadrilaterals

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

    Science.gov (United States)

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

    2004-01-01

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

  2. 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

  3. 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.

  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. Dynamic response modelling and characterization of a vertical electrothermal actuator

    International Nuclear Information System (INIS)

    Li, Lijie; Uttamchandani, Deepak

    2009-01-01

    Mathematical modelling and characterization of the dynamic response of a microelectromechanical system (MEMS) electrothermal actuator are presented in this paper. The mathematical model is based on a second-order partial differential equation (one-dimensional heat transfer) and a second-order ordinary differential equation (mechanical dynamic equation). The simulations are implemented using the piecewise finite difference method and the Runge–Kutta algorithm. The electrothermal modelling includes thermal conduction, convective thermal loss and radiation effects. The temperature dependence of resistivity and thermal conductivity of single crystal silicon have also been taken into consideration in the electrothermal modelling. It is calculated from the simulation results that the 'cold' beam of the electrothermal actuator is not only a mechanical constraint but also a thermal response compensation structure. The 0–90% electrothermal rise times for the individual 'hot' and 'cold' beams are calculated to be 32.9 ms and 42.8 ms, respectively, while the 0–90% electrothermal rise time for the whole actuator is calculated to be 17.3 ms. Nonlinear cubic stiffness has been considered in the thermal-mechanical modelling. Dynamic performances of the device have been characterized using a laser vibrometer, and the 0–90% thermal response time of the whole structure has been measured to be 16.8 ms, which matches well with the modelling results. The displacements of the device under different driving conditions and at resonant frequency have been modelled and measured, and the results from both modelling and experiment agree reasonably well. This work provides a comprehensive understanding of the dynamic behaviour of the electrothermal actuation mechanism. The model will be useful for designing control systems for microelectrothermal actuated devices

  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 Hardware transverse beam frequency response simulator

    International Nuclear Information System (INIS)

    Ning, J.; Tan, C.Y.

    2005-01-01

    We built an electronic instrument that can mimic the transverse beam frequency response. The instrument consists of (1) a time delay circuit with an analog-to-digital converter (ADC) which contains a first-in-first-out random assess memory (FIFO RAM) and a digital-to-analog converter (DAC); (2) a variable phase shifter circuit which is based on an all pass filter with a bandwidth of 25kHz to 30kHz and (3) a commutating filter which is a nonlinear band pass filter. With this instrument, we can dynamically adjust the betatron tune, the synchrotron tune, and the chromaticity. Using this instrument, we are able to test other beam systems without using actual beam

  10. 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.

  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. 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

  20. Response sensitivity of barrel neuron subpopulations to simulated thalamic input.

    Science.gov (United States)

    Pesavento, Michael J; Rittenhouse, Cynthia D; Pinto, David J

    2010-06-01

    Our goal is to examine the relationship between neuron- and network-level processing in the context of a well-studied cortical function, the processing of thalamic input by whisker-barrel circuits in rodent neocortex. Here we focus on neuron-level processing and investigate the responses of excitatory and inhibitory barrel neurons to simulated thalamic inputs applied using the dynamic clamp method in brain slices. Simulated inputs are modeled after real thalamic inputs recorded in vivo in response to brief whisker deflections. Our results suggest that inhibitory neurons require more input to reach firing threshold, but then fire earlier, with less variability, and respond to a broader range of inputs than do excitatory neurons. Differences in the responses of barrel neuron subtypes depend on their intrinsic membrane properties. Neurons with a low input resistance require more input to reach threshold but then fire earlier than neurons with a higher input resistance, regardless of the neuron's classification. Our results also suggest that the response properties of excitatory versus inhibitory barrel neurons are consistent with the response sensitivities of the ensemble barrel network. The short response latency of inhibitory neurons may serve to suppress ensemble barrel responses to asynchronous thalamic input. Correspondingly, whereas neurons acting as part of the barrel circuit in vivo are highly selective for temporally correlated thalamic input, excitatory barrel neurons acting alone in vitro are less so. These data suggest that network-level processing of thalamic input in barrel cortex depends on neuron-level processing of the same input by excitatory and inhibitory barrel neurons.

  1. 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

  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. Dynamic Frequency Response of Wind Power Plants

    DEFF Research Database (Denmark)

    Altin, Müfit

    according to their grid codes. In these scenarios particularly with high wind power penetration cases, conventional power plants (CPPs) such as old thermal power plants are planned to be replaced with wind power plants (WPPs). Consequently, the power system stability will be affected and the control...... to maintain sustainable and reliable operation of the power system for these targets, transmission system operators (TSOs) have revised the grid code requirements. Also, the TSOs are planning the future development of the power system with various wind penetration scenarios to integrate more wind power...... capability of WPPs would be investigated. The objective of this project is to analyze and identify the power system requirements for the synchronizing power support and inertial response control of WPPs in high wind power penetration scenarios. The dynamic frequency response of WPPs is realized...

  5. Methodology for combining dynamic responses. Technical report

    International Nuclear Information System (INIS)

    Mattu, R.K.

    1980-05-01

    Procedures in accordance with Appendix A of 10 CFR 50, GDC 2, call for an appropriate combination of the effects of the accident loads and loads caused by natural phenomena (such as earthquakes) to be reflected in the design bases of safety equipment. This requirement of interaction of loads has been implemented in various ways both within the NRC and the Nuclear Industry. An NRR Working Group constituted to examine load combination methodologies developed recommendations which were published in September 1978 as NUREG-0484, (PB-287 432). Revision 1 of NUREG-0484 extends the conclusions of the original NUREG-0484 on the use of SRSS methodology for the combination of SSE and LOCA responses beyond RCPB to any other ASME Section III, Class 1, 2, or 3 affected system, component or support, and provides criteria for the combination of dynamic responses other than SSE and LOCA

  6. 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

  7. 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

  8. 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.

  9. 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

  10. 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.

  11. 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.

  12. Molecular dynamics simulation of defect formation during energetic Cu deposition

    International Nuclear Information System (INIS)

    Gilmore, Charles M.; Sprague, James A.

    2002-01-01

    The deposition of energetic Cu atoms from 5 to 80 eV onto (0 0 1) Cu was simulated with molecular dynamics. The Cu-Cu interaction potential was a spline of the embedded atom potential developed from equilibrium data, and the universal scattering potential. Incident Cu atoms substituted for first layer substrate atoms by an exchange process at energies as low as 5 eV. Incident Cu atoms of 20 eV penetrated to the second substrate layer, and 20 eV was sufficient energy to produce interstitial defects. Incident atoms of 80 eV penetrated to the third atomic layer, produced interstitials 12 atomic layers into the substrate by focused replacement collision sequences, and produced sputtered atoms with a 16% yield. Interstitial clusters of up to 7 atoms were observed. The observed mechanisms of film growth included: the direct deposition of atoms into film equilibrium atom positions, the exchange of substrate atoms to equilibrium film atoms positions, and the migration of interstitials to equilibrium film atom positions. The relative frequency of each process was a function of incident energy. Since all observed growth mechanisms resulted in film atoms in equilibrium atomic positions, these simulations suggest that stresses in homoepitaxial Cu thin films are due to point defects. Vacancies would produce tensile strain and interstitial atoms would produce compressive strain in the films. It is proposed that immobile interstitial clusters could be responsible for retaining interstitial atoms and clusters in growing metal thin films

  13. Simulation of Dynamics of a Flexible Miniature Airplane

    Science.gov (United States)

    Waszak, Martin R.

    2005-01-01

    A short report discusses selected aspects of the development of the University of Florida micro-aerial vehicle (UFMAV) basically, a miniature airplane that has a flexible wing and is representative of a new class of airplanes that would operate autonomously or under remote control and be used for surveillance and/or scientific observation. The flexibility of the wing is to be optimized such that passive deformation of the wing in the presence of aerodynamic disturbances would reduce the overall response of the airplane to disturbances, thereby rendering the airplane more stable as an observation platform. The aspect of the development emphasized in the report is that of computational simulation of dynamics of the UFMAV in flight, for the purpose of generating mathematical models for use in designing control systems for the airplane. The simulations are performed by use of data from a wind-tunnel test of the airplane in combination with commercial software, in which are codified a standard set of equations of motion of an airplane, and a set of mathematical routines to compute trim conditions and extract linear state space models.

  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. 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.

  20. Food supply and demand, a simulation model of the functional response of grazing ruminants

    NARCIS (Netherlands)

    Smallegange, I.M.; Brunsting, A.M.H.

    2002-01-01

    A dynamic model of the functional response is a first prerequisite to be able to bridge the gap between local feeding ecology and grazing rules that pertain to larger scales. A mechanistic model is presented that simulates the functional response, growth and grazing time of ruminants. It is based on

  1. 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...

  2. 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

  3. 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

  4. 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

  5. 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.

  6. 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.

  7. 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.

  8. 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.

  9. 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

  10. Dynamic response of a multielement HTGR core

    International Nuclear Information System (INIS)

    Reich, M.; Bezler, P.; Koplik, B.; Curreri, J.; Goradia, H.; Lasker, L.

    1977-01-01

    One of the primary factors in determining the structural integrity and consequently the safety of a High Temperature Gas-Cooled Reactor (HTGR) is the dynamic response of the core when subjected to a seismic excitation. The HTGR core under consideration consists of several thousands of hexagonal elements arranged in vertical stacks containing about eight elements per stack. There are clearance gaps between adjacent elements, which can change substantially due to radiation effects produced during their active lifetime. Surrounding the outer periphery of the core are reflector blocks and restraining spring-pack arrangements which bear against the reactor vessel structure (PCRV). Earthquake input motions to this type of core arrangement will result in multiple impacts between adjacent elements as well as between the reflector blocks and the restraining spring packs. The highly complex nonlinear response associated with the multiple collisions across the clearance gaps and with the spring packs is the subject matter of this paper. Of particular importance is the ability to analyze a complex nonlinear system with gaps by employing a model with a reduced number of masses. This is necessary in order to obtain solutions in a time-frame and at a cost which is not too expensive. In addition the effect of variations in total clearance as well as the initial distribution of clearances between adjacent elements is of primary concern. Both of these aspects of the problem are treated in the present analysis. Finally, by constraining the motion of the reflector blocks, a more realistic description of the dynamic response of the multi-element HTGR core is obtained

  11. In Silico Dynamics: computer simulation in a Virtual Embryo ...

    Science.gov (United States)

    Abstract: Utilizing cell biological information to predict higher order biological processes is a significant challenge in predictive toxicology. This is especially true for highly dynamical systems such as the embryo where morphogenesis, growth and differentiation require precisely orchestrated interactions between diverse cell populations. In patterning the embryo, genetic signals setup spatial information that cells then translate into a coordinated biological response. This can be modeled as ‘biowiring diagrams’ representing genetic signals and responses. Because the hallmark of multicellular organization resides in the ability of cells to interact with one another via well-conserved signaling pathways, multiscale computational (in silico) models that enable these interactions provide a platform to translate cellular-molecular lesions perturbations into higher order predictions. Just as ‘the Cell’ is the fundamental unit of biology so too should it be the computational unit (‘Agent’) for modeling embryogenesis. As such, we constructed multicellular agent-based models (ABM) with ‘CompuCell3D’ (www.compucell3d.org) to simulate kinematics of complex cell signaling networks and enable critical tissue events for use in predictive toxicology. Seeding the ABMs with HTS/HCS data from ToxCast demonstrated the potential to predict, quantitatively, the higher order impacts of chemical disruption at the cellular or biochemical level. This is demonstrate

  12. Simulating sub-Milankovitch climate variations associated with vegetation dynamics

    Directory of Open Access Journals (Sweden)

    E. Tuenter

    2007-01-01

    Full Text Available Climate variability at sub-Milankovitch periods (between 2 and 15 kyr is studied in a set of transient simulations with a coupled atmosphere/ocean/vegetation model of intermediate complexity (CLIMBER-2. Focus is on the region influenced by the African and Asian summer monsoon. Pronounced variations at periods of about 10 kyr (Asia and Africa and about 5 kyr (Asia are found in the monsoonal runoff in response to the precessional forcing. In the model this is due to the following mechanism. For low summer insolation (precession maximum precipitation is low and desert expands at the expense of grass, while for high insolation (precession minimum precipitation is high and the tree fraction increases also reducing the grass fraction. This induces sub-Milankovitch variations in the grass fraction and associated variations in the water holding capacity of the soil. The runoff does not exhibit sub-Milankovitch variability when vegetation is kept fixed. High-latitude vegetation also exhibits sub-Milankovitch variability under both obliquity and precessional forcing. We thus hypothesize that sub-Milankovitch variability can occur due to the dynamic response of the vegetation. However, this mechanism should be further tested with more sophisticated climate/vegetation models.

  13. A Grid-Based Cyber Infrastructure for High Performance Chemical Dynamics Simulations

    Directory of Open Access Journals (Sweden)

    Khadka Prashant

    2008-10-01

    Full Text Available Chemical dynamics simulation is an effective means to study atomic level motions of molecules, collections of molecules, liquids, surfaces, interfaces of materials, and chemical reactions. To make chemical dynamics simulations globally accessible to a broad range of users, recently a cyber infrastructure was developed that provides an online portal to VENUS, a popular chemical dynamics simulation program package, to allow people to submit simulation jobs that will be executed on the web server machine. In this paper, we report new developments of the cyber infrastructure for the improvement of its quality of service by dispatching the submitted simulations jobs from the web server machine onto a cluster of workstations for execution, and by adding an animation tool, which is optimized for animating the simulation results. The separation of the server machine from the simulation-running machine improves the service quality by increasing the capacity to serve more requests simultaneously with even reduced web response time, and allows the execution of large scale, time-consuming simulation jobs on the powerful workstation cluster. With the addition of an animation tool, the cyber infrastructure automatically converts, upon the selection of the user, some simulation results into an animation file that can be viewed on usual web browsers without requiring installation of any special software on the user computer. Since animation is essential for understanding the results of chemical dynamics simulations, this animation capacity provides a better way for understanding simulation details of the chemical dynamics. By combining computing resources at locations under different administrative controls, this cyber infrastructure constitutes a grid environment providing physically and administratively distributed functionalities through a single easy-to-use online portal

  14. 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

  15. 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.

  16. 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

  17. 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.

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

    NARCIS (Netherlands)

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

    2016-01-01

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

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

    Science.gov (United States)

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

    2009-06-01

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

  20. 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.

  1. 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.

  2. Dynamical response of the nuclear 'pasta' in neutron star crusts

    International Nuclear Information System (INIS)

    Horowitz, C.J.; Perez-Garcia, M.A.; Berry, D.K.; Piekarewicz, J.

    2005-01-01

    The nuclear pasta - a novel state of matter having nucleons arranged in a variety of complex shapes - is expected to be found in the crust of neutron stars and in core-collapse supernovae at subnuclear densities of about 10 14 g/cm 3 . Owing to frustration, a phenomenon that emerges from the competition between short-range nuclear attraction and long-range Coulomb repulsion, the nuclear pasta displays a preponderance of unique low-energy excitations. These excitations could have a strong impact on many transport properties, such as neutrino propagation through stellar environments. The excitation spectrum of the nuclear pasta is computed via a molecular-dynamics simulation involving up to 100,000 nucleons. The dynamic response of the pasta displays a classical plasma oscillation in the 1- to 2-MeV region. In addition, substantial strength is found at low energies. Yet this low-energy strength is missing from a simple ion model containing a single-representative heavy nucleus. The low-energy strength observed in the dynamic response of the pasta is likely to be a density wave involving the internal degrees of freedom of the clusters

  3. 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.

  4. Dynamic response of Hovercraft lift fans

    Science.gov (United States)

    Moran, D. D.

    1981-08-01

    Hovercraft lift fans are subjected to varying back pressure due to wave action and craft motions when these vehicles are operating in a seaway. The oscillatory back pressure causes the fans to perform dynamically, exhibiting a hysteresis type of response and a corresponding degradation in mean performance. Since Hovercraft motions are influenced by variations in lift fan pressure and discharge, it is important to understand completely the nature of the dynamic performance of lift fans in order to completely solve the Hovercraft seakeeping problem. The present study was performed to determine and classify the instabilities encountered in a centrifugal fan operating against time-varying back pressure. A model-scale experiment was developed in which the fan discharge was directed into a flow-measuring device, terminating in a rotating valve which produced an oscillatory back pressure superimposed upon a mean aerodynamic resistance. Pressure and local velocity were measured as functions of time at several locations in the fan volute. The measurements permitted the identification of rotating (or propagating) stall in the impeller. One cell and two cell configurations were classified and the transient condition connecting these two configurations was observed. The mechanisms which lead to rotating stall in a centrifugal compressor are presented and discussed with specific reference to Hovercraft applications.

  5. 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)

  6. 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)

  7. Dynamic Responses of Continuous Girder Bridges with Uniform Cross-Section under Moving Vehicular Loads

    OpenAIRE

    Gao, Qingfei; Wang, Zonglin; Jia, Hongyu; Liu, Chenguang; Li, Jun; Guo, Binqiang; Zhong, Junfei

    2015-01-01

    To address the drawback of traditional method of investigating dynamic responses of the continuous girder bridge with uniform cross-section under moving vehicular loads, the orthogonal experimental design method is proposed in this paper. Firstly, some empirical formulas of natural frequencies are obtained by theoretical derivation and numerical simulation. The effects of different parameters on dynamic responses of the vehicle-bridge coupled vibration system are discussed using our own progr...

  8. 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.

  9. 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....

  10. 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

  11. 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.)

  12. 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 ...

  13. 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)

  14. 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)

  15. 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.

  16. 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

  17. 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.

  18. 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

  19. 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

  20. 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.)

  1. Simulation of ecological processes using response functions method

    International Nuclear Information System (INIS)

    Malkina-Pykh, I.G.; Pykh, Yu. A.

    1998-01-01

    The article describes further development and applications of the already well-known response functions method (MRF). The method is used as a basis for the development of mathematical models of a wide set of ecological processes. The model of radioactive contamination of the ecosystems is chosen as an example. The mathematical model was elaborated for the description of 90 Sr dynamics in the elementary ecosystems of various geographical zones. The model includes the blocks corresponding with the main units of any elementary ecosystem: lower atmosphere, soil, vegetation, surface water. Parameters' evaluation was provided on a wide set of experimental data. A set of computer simulations was done on the model to prove the possibility of the model's use for ecological forecasting

  2. 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.

  3. 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....

  4. 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.

  5. 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.

  6. Optimization of multi-response dynamic systems integrating multiple ...

    African Journals Online (AJOL)

    regression and Taguchi's dynamic signal-to-noise ratio concept ..... algorithm for dynamic multi-response optimization based on goal programming approach. .... problem-solving confirmation, if no grave infringement of model suppositions is ...

  7. Estimation of numerical uncertainty in computational fluid dynamics simulations of a passively controlled wave energy converter

    DEFF Research Database (Denmark)

    Wang, Weizhi; Wu, Minghao; Palm, Johannes

    2018-01-01

    for almost linear incident waves. First, we show that the computational fluid dynamics simulations have acceptable agreement to experimental data. We then present a verification and validation study focusing on the solution verification covering spatial and temporal discretization, iterative and domain......The wave loads and the resulting motions of floating wave energy converters are traditionally computed using linear radiation–diffraction methods. Yet for certain cases such as survival conditions, phase control and wave energy converters operating in the resonance region, more complete...... dynamics simulations have largely been overlooked in the wave energy sector. In this article, we apply formal verification and validation techniques to computational fluid dynamics simulations of a passively controlled point absorber. The phase control causes the motion response to be highly nonlinear even...

  8. 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

  9. 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

  10. 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

  11. 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...

  12. 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.)

  13. Molecular dynamics simulations of radon accumulation in water and oil

    Energy Technology Data Exchange (ETDEWEB)

    Pafong, Elvira; Drossel, Barbara [Institut fuer Festkoerperphysik, Technische Universitaet Darmstadt (Germany)

    2016-07-01

    Radon is a radioactive gas that can enter the human body from air or from ground water. Radon can accumulate to levels that considerably rise the risk of lung cancer while it is also known as a a treatment of various ailments, most notably rheumatoid arthritis. The accumulation of radon differs between tissues, with particularly high concentrations in fatty cells. In order to understand the mechanisms responsible for the different solubility of radon in water and fat, we perform molecular dynamics simulations of radon gas at ambient conditions in contact with a bulk material consisting either of water or oil. We evaluate the diffusion coefficient of radon in both media as well as the equilibrium concentration. The crucial point here is to understand the hydrophobic interaction between water and radon as compared to the dispersive interaction between radon and oil. Therefore, we artificially vary the water charges (i.e., the hydrophobicity) as well as the parameters of the van-der-Waals interaction.

  14. Observations of Crew Dynamics During Mars Analog Simulations

    Science.gov (United States)

    Cusack, Stacy L.

    2009-01-01

    Crewmembers on Mars missions will face new and unique challenges compared to those in close communications proximity to Mission Control centers. Crews on Mars will likely become more autonomous and responsible for their day-to-day planning. These explorers will need to make frequent real time decisions without the assistance of large ground support teams. Ground-centric control will no longer be an option due to the communications delays. As a result of the new decision making model, crew dynamics and leadership styles of future astronauts may become significantly different from the demands of today. As a volunteer for the Mars Society on two Mars analog missions, this presenter will discuss observations made during isolated, surface exploration simulations. The need for careful crew selections, not just based on individual skill sets, but on overall team interactions becomes apparent very quickly when the crew is planning their own days and deciding their own priorities. Even more important is the selection of a Mission Commander who can lead a team of highly skilled individuals with strong and varied opinions in a way that promotes crew consensus, maintains fairness, and prevents unnecessary crew fatigue.

  15. 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.)

  16. Prediction Models for Dynamic Demand Response

    Energy Technology Data Exchange (ETDEWEB)

    Aman, Saima; Frincu, Marc; Chelmis, Charalampos; Noor, Muhammad; Simmhan, Yogesh; Prasanna, Viktor K.

    2015-11-02

    As Smart Grids move closer to dynamic curtailment programs, Demand Response (DR) events will become necessary not only on fixed time intervals and weekdays predetermined by static policies, but also during changing decision periods and weekends to react to real-time demand signals. Unique challenges arise in this context vis-a-vis demand prediction and curtailment estimation and the transformation of such tasks into an automated, efficient dynamic demand response (D2R) process. While existing work has concentrated on increasing the accuracy of prediction models for DR, there is a lack of studies for prediction models for D2R, which we address in this paper. Our first contribution is the formal definition of D2R, and the description of its challenges and requirements. Our second contribution is a feasibility analysis of very-short-term prediction of electricity consumption for D2R over a diverse, large-scale dataset that includes both small residential customers and large buildings. Our third, and major contribution is a set of insights into the predictability of electricity consumption in the context of D2R. Specifically, we focus on prediction models that can operate at a very small data granularity (here 15-min intervals), for both weekdays and weekends - all conditions that characterize scenarios for D2R. We find that short-term time series and simple averaging models used by Independent Service Operators and utilities achieve superior prediction accuracy. We also observe that workdays are more predictable than weekends and holiday. Also, smaller customers have large variation in consumption and are less predictable than larger buildings. Key implications of our findings are that better models are required for small customers and for non-workdays, both of which are critical for D2R. Also, prediction models require just few days’ worth of data indicating that small amounts of

  17. 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...

  18. 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

  19. 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

  20. 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...

  1. 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

  2. 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.

  3. 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

  4. 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…

  5. 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

  6. 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

  7. 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.)

  8. 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

  9. 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.

  10. 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

  11. 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)

  12. 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.

  13. 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.

  14. 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.

  15. Simulation of the dynamics of laser-cluster interaction

    International Nuclear Information System (INIS)

    Deiss, C.

    2009-01-01

    Ranging in size from a few atoms to several million atoms, clusters form a link between gases and solids. When irradiating clusters with intense femtosecond laser pulses, the production of energetic and highly charged ions, hot electrons, and extreme UV and X-ray photons, gives evidence of a very efficient energy conversion. The size of the system and the multitude of mechanisms at play provide a considerable challenge for the theoretical treatment of the interaction. In this thesis, we have developed a Classical Trajectory Monte Carlo simulation that gives insight into the particle dynamics during the interaction of laser pulses with large argon clusters (with more than 10000 atoms per cluster). Elastic electron-ion scattering, electron-electron scattering, electron-impact ionization and excitation, as well as three-body recombination and Auger decay are included via stochastic events. In a strongly simplified picture, the dynamics of the laser-cluster interaction can be summarized as follows: the intense laser field ionizes the cluster atoms and drives the population of quasi-free electrons. In collision events, further free electrons and high ionic charge states are created. As some electrons leave the cluster, the ions feel a net positive charge, and the cluster ultimately disintegrates in a Coulomb explosion. Even at moderate laser intensities (approx. 10 15 W/cm 2 ), impact ionization produces inner-shell vacancies in the cluster ions that decay by emitting characteristic X-ray radiation. The small population of fast electrons responsible for these ionization events is produced near the cluster poles, where the combination of polarization and charging of the cluster leads to strongly enhanced field strengths. We achieve a good agreement over large parameter ranges between the simulation and X-ray spectroscopy experiments. We also investigate the dependence of X-ray emission on laser intensity, pulse duration and cluster size. We find that in order to

  16. 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.

  17. 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

  18. Quasi-dynamic versus fully dynamic simulations of earthquakes and aseismic slip with and without enhanced coseismic weakening

    Science.gov (United States)

    Thomas, Marion Y.; Lapusta, Nadia; Noda, Hiroyuki; Avouac, Jean-Philippe

    2014-03-01

    Physics-based numerical simulations of earthquakes and slow slip, coupled with field observations and laboratory experiments, can, in principle, be used to determine fault properties and potential fault behaviors. Because of the computational cost of simulating inertial wave-mediated effects, their representation is often simplified. The quasi-dynamic (QD) approach approximately accounts for inertial effects through a radiation damping term. We compare QD and fully dynamic (FD) simulations by exploring the long-term behavior of rate-and-state fault models with and without additional weakening during seismic slip. The models incorporate a velocity-strengthening (VS) patch in a velocity-weakening (VW) zone, to consider rupture interaction with a slip-inhibiting heterogeneity. Without additional weakening, the QD and FD approaches generate qualitatively similar slip patterns with quantitative differences, such as slower slip velocities and rupture speeds during earthquakes and more propensity for rupture arrest at the VS patch in the QD cases. Simulations with additional coseismic weakening produce qualitatively different patterns of earthquakes, with near-periodic pulse-like events in the FD simulations and much larger crack-like events accompanied by smaller events in the QD simulations. This is because the FD simulations with additional weakening allow earthquake rupture to propagate at a much lower level of prestress than the QD simulations. The resulting much larger ruptures in the QD simulations are more likely to propagate through the VS patch, unlike for the cases with no additional weakening. Overall, the QD approach should be used with caution, as the QD simulation results could drastically differ from the true response of the physical model considered.

  19. 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.

  20. A Mathematical Model of Cardiovascular Response to Dynamic Exercise

    National Research Council Canada - National Science Library

    Magosso, E

    2001-01-01

    A mathematical model of cardiovascular response to dynamic exercise is presented, The model includes the pulsating heart, the systemic and pulmonary, circulation, a functional description of muscle...

  1. 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

  2. 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

  3. 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

  4. Real-time dynamic simulator for the Topaz II reactor power system

    International Nuclear Information System (INIS)

    Kwok, K.S.

    1994-01-01

    A dynamic simulator of the TOPAZ II reactor system has been developed for the Nuclear Electric Propulsion Space Test Program. The simulator is a self-contained IBM-PC compatible based system that executes at a speed faster than real-time. The simulator combines first-principle modeling and empirical correlations in its algorithm to attain the modeling accuracy and computational through-put that are required for real-time execution. The overall execution time of the simulator for each time step is 15 ms when no data is written to the disk, and 18 ms when nine double precision data points are written to the disk once in every time step. The simulation program has been tested and it is able to handle a step decrease of $8 worth of reactivity. It also provides simulation of fuel, emitter, collector, stainless steel, and ZrH moderator failures. Presented in this paper are the models used in the calculations, a sample simulation session, and a discussion of the performance and limitations of the simulator. The simulator has been found to provide realistic real-time dynamic response of the TOPAZ II reactor system under both normal and causality conditions

  5. 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.

  6. Simulating the Impact Response of Composite Airframe Components

    Science.gov (United States)

    Jackson, Karen E.; Littell, Justin D.; Fasanella, Edwin L.

    2014-01-01

    In 2010, NASA Langley Research Center obtained residual hardware from the US Army's Survivable Affordable Repairable Airframe Program (SARAP). The hardware consisted of a composite fuselage section that was representative of the center section of a Black Hawk helicopter. The section was fabricated by Sikorsky Aircraft Corporation and designated the Test Validation Article (TVA). The TVA was subjected to a vertical drop test in 2008 to evaluate a tilting roof concept to limit the intrusion of overhead mass items, such as the rotor transmission, into the fuselage cabin. As a result of the 2008 test, damage to the hardware was limited primarily to the roof. Consequently, when the post-test article was obtained in 2010, the roof area was removed and the remaining structure was cut into six different types of test specimens including: (1) tension and compression coupons for material property characterization, (2) I-beam sections, (3) T-sections, (4) cruciform sections, (5) a large subfloor section, and (6) a forward framed fuselage section. In 2011, NASA and Sikorsky entered into a cooperative research agreement to study the impact responses of composite airframe structures and to evaluate the capabilities of the explicit transient dynamic finite element code, LS-DYNA®, to simulate these responses including damage initiation and progressive failure. Finite element models of the composite specimens were developed and impact simulations were performed. The properties of the composite material were represented using both a progressive in-plane damage model (Mat 54) and a continuum damage mechanics model (Mat 58) in LS-DYNA. This paper provides test-analysis comparisons of time history responses and the location and type of damage for representative I-beam, T-section, and cruciform section components.

  7. 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.

  8. 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...

  9. 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.

  10. 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

  11. 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.

  12. 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...

  13. 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.

  14. 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.

  15. 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

  16. 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.

  17. Dynamic bioactive stimuli-responsive polymeric surfaces

    Science.gov (United States)

    Pearson, Heather Marie

    This dissertation focuses on the design, synthesis, and development of antimicrobial and anticoagulant surfaces of polyethylene (PE), polypropylene (PP), and poly(tetrafluoroethylene) (PTFE) polymers. Aliphatic polymeric surfaces of PE and PP polymers functionalized using click chemistry reactions by the attachment of --COOH groups via microwave plasma reactions followed by functionalization with alkyne moieties. Azide containing ampicillin (AMP) was synthesized and subsequently clicked into the alkyne prepared PE and PP surfaces. Compared to non-functionalized PP and PE surfaces, the AMP clicked surfaces exhibited substantially enhanced antimicrobial activity against Staphylococcus aureus bacteria. To expand the biocompatibility of polymeric surface anticoagulant attributes, PE and PTFE surfaces were functionalized with pH-responsive poly(2-vinyl pyridine) (P2VP) and poly(acrylic acid) (PAA) polyelectrolyte tethers terminated with NH2 and COOH groups. The goal of these studies was to develop switchable stimuli-responsive polymeric surfaces that interact with biological environments and display simultaneous antimicrobial and anticoagulant properties. Antimicrobial AMP was covalently attached to --COOH terminal ends of protected PAA, while anticoagulant heparin (HEP) was attached to terminal --NH2 groups of P2VP. When pH 5.5, they collapse while the PAA segments extend. Such surfaces, when exposed to Staphylococcus aureus, inhibit bacterial growth due to the presence of AMP, as well as are effective anticoagulants due to the presence of covalently attached HEP. Comparison of these "dynamic" pH responsive surfaces with "static" surfaces terminated with AMP entities show significant enhancement of longevity and surface activity against microbial film formation. The last portion of this dissertation focuses on the covalent attachment of living T1 and Φ11 bacteriophages (phages) on PE and PTFE surface. This was accomplished by carbodiimide coupling between --COOH

  18. 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.

  19. 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.

  20. TRPM8-Dependent Dynamic Response in a Mathematical Model of Cold Thermoreceptor

    Science.gov (United States)

    Olivares, Erick; Salgado, Simón; Maidana, Jean Paul; Herrera, Gaspar; Campos, Matías; Madrid, Rodolfo; Orio, Patricio

    2015-01-01

    Cold-sensitive nerve terminals (CSNTs) encode steady temperatures with regular, rhythmic temperature-dependent firing patterns that range from irregular tonic firing to regular bursting (static response). During abrupt temperature changes, CSNTs show a dynamic response, transiently increasing their firing frequency as temperature decreases and silencing when the temperature increases (dynamic response). To date, mathematical models that simulate the static response are based on two depolarizing/repolarizing pairs of membrane ionic conductance (slow and fast kinetics). However, these models fail to reproduce the dynamic response of CSNTs to rapid changes in temperature and notoriously they lack a specific cold-activated conductance such as the TRPM8 channel. We developed a model that includes TRPM8 as a temperature-dependent conductance with a calcium-dependent desensitization. We show by computer simulations that it appropriately reproduces the dynamic response of CSNTs from mouse cornea, while preserving their static response behavior. In this model, the TRPM8 conductance is essential to display a dynamic response. In agreement with experimental results, TRPM8 is also needed for the ongoing activity in the absence of stimulus (i.e. neutral skin temperature). Free parameters of the model were adjusted by an evolutionary optimization algorithm, allowing us to find different solutions. We present a family of possible parameters that reproduce the behavior of CSNTs under different temperature protocols. The detection of temperature gradients is associated to a homeostatic mechanism supported by the calcium-dependent desensitization. PMID:26426259

  1. TRPM8-Dependent Dynamic Response in a Mathematical Model of Cold Thermoreceptor.

    Directory of Open Access Journals (Sweden)

    Erick Olivares

    Full Text Available Cold-sensitive nerve terminals (CSNTs encode steady temperatures with regular, rhythmic temperature-dependent firing patterns that range from irregular tonic firing to regular bursting (static response. During abrupt temperature changes, CSNTs show a dynamic response, transiently increasing their firing frequency as temperature decreases and silencing when the temperature increases (dynamic response. To date, mathematical models that simulate the static response are based on two depolarizing/repolarizing pairs of membrane ionic conductance (slow and fast kinetics. However, these models fail to reproduce the dynamic response of CSNTs to rapid changes in temperature and notoriously they lack a specific cold-activated conductance such as the TRPM8 channel. We developed a model that includes TRPM8 as a temperature-dependent conductance with a calcium-dependent desensitization. We show by computer simulations that it appropriately reproduces the dynamic response of CSNTs from mouse cornea, while preserving their static response behavior. In this model, the TRPM8 conductance is essential to display a dynamic response. In agreement with experimental results, TRPM8 is also needed for the ongoing activity in the absence of stimulus (i.e. neutral skin temperature. Free parameters of the model were adjusted by an evolutionary optimization algorithm, allowing us to find different solutions. We present a family of possible parameters that reproduce the behavior of CSNTs under different temperature protocols. The detection of temperature gradients is associated to a homeostatic mechanism supported by the calcium-dependent desensitization.

  2. 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

  3. 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.

  4. Dynamic Responses of Flexible Cylinders with Low Mass Ratio

    Science.gov (United States)

    Olaoye, Abiodun; Wang, Zhicheng; Triantafyllou, Michael

    2017-11-01

    Flexible cylinders with low mass ratios such as composite risers are attractive in the offshore industry because they require lower top tension and are less likely to buckle under self-weight compared to steel risers. However, their relatively low stiffness characteristics make them more vulnerable to vortex induced vibrations. Additionally, numerical investigation of the dynamic responses of such structures based on realistic conditions is limited by high Reynolds number, complex sheared flow profile, large aspect ratio and low mass ratio challenges. In the framework of Fourier spectral/hp element method, the current technique employs entropy-viscosity method (EVM) based large-eddy simulation approach for flow solver and fictitious added mass method for structure solver. The combination of both methods can handle fluid-structure interaction problems at high Reynolds number with low mass ratio. A validation of the numerical approach is provided by comparison with experiments.

  5. Nonlinear dynamic response of an electrically actuated imperfect microbeam resonator

    KAUST Repository

    Ruzziconi, Laura

    2013-08-04

    We present a study of the dynamic behavior of a MEMS device constituted of an imperfect clamped-clamped microbeam subjected to electrostatic and electrodynamic actuation. Our objective is to develop a theoretical analysis, which is able to describe and predict all the main relevant aspects of the experimental response. Extensive experimental investigation is conducted, where the main imperfections coming from microfabrication are detected and the nonlinear dynamics are explored at increasing values of electrodynamic excitation, in a neighborhood of the first symmetric resonance. The nonlinear behavior is highlighted, which includes ranges of multistability, where the non-resonant and the resonant branch coexist, and intervals where superharmonic resonances are clearly visible. Numerical simulations are performed. Initially, two single mode reduced-order models are considered. One is generated via the Galerkin technique, and the other one via the combined use of the Ritz method and the Padé approximation. Both of them are able to provide a satisfactory agreement with the experimental data. This occurs not only at low values of electrodynamic excitation, but also at higher ones. Their computational efficiency is discussed in detail, since this is an essential aspect for systematic local and global simulations. Finally, the theoretical analysis is further improved and a two-degree-of-freedom reduced-order model is developed, which is capable also to capture the measured second symmetric superharmonic resonance. Despite the apparent simplicity, it is shown that all the proposed reduced-order models are able to describe the experimental complex nonlinear dynamics of the device accurately and properly, which validates the proposed theoretical approach. Copyright © 2013 by ASME.

  6. Speed-accuracy trade-offs in computing spatial impulse responses for simulating medical ultrasound imaging

    DEFF Research Database (Denmark)

    Jensen, Jørgen Arendt

    2001-01-01

    sampling frequency is unnecessary in the final signals, since the transducers used in medical ultrasound are band limited. Approaches to reduce the sampling frequency are, thus, needed to make efficient simulation programs. Field II uses time integration of the spatial impulse responses using a continuous......Medical ultrasound imaging can be simulated realistically using linear acoustics. One of the most powerful approaches is to employ spatial impulse responses. Hereby both emitted fields and pulse-echo responses from point scatterers can be determined. Also any kind of dynamic focusing...

  7. 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.

  8. 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.

  9. 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.

  10. 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.

  11. Dynamics of Neural Responses in Ferret Primary Auditory Cortex: I. Spectro-Temporal Response Field Characterization by Dynamic Ripple Spectra

    National Research Council Canada - National Science Library

    Depireux, Didier A; Simon, Jonathan Z; Klein, David J; Shamma, Shihab A

    1999-01-01

    .... It is calculated here from the responses to elementary 'ripples,' a family of sounds with drifting, sinusoidal, spectral envelopes - the complex spectrotemporal envelope of any broadband, dynamic...

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2011-10-01

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

  13. 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.

  14. Dynamic response of railway tracks in tunnel

    OpenAIRE

    Hoang , T; Duhamel , Denis; Forêt , Gilles; Yin , H.P.; Joyez , P; Caby , R

    2014-01-01

    International audience; Periodically supported beams subjected to a moving load are often used for modelling the railway dynamics and analytical solutions have been developed for such modelling [3, 4]. More complex models can be constructed by including supports with damping or non-linear stiffness elements. This study deals with the dynamical modelling of non-ballasted railways, especially railways in tunnels. The model is developed as a dynamical system of multi-degree of freedom. Under the...

  15. 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.

  16. Towards Trustworthy Adaptive Case Management with Dynamic Condition Response Graphs

    DEFF Research Database (Denmark)

    Mukkamala, Raghava Rao; Hildebrandt, Thomas; Slaats, Tijs

    2013-01-01

    We describe how the declarative Dynamic Condition Response (DCR) Graphs process model can be used for trustworthy adaptive case management by leveraging the flexible execution, dynamic composition and adaptation supported by DCR Graphs. The dynamically composed and adapted graphs are verified for...

  17. 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.

  18. 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.

  19. 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)

  20. 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.

  1. 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.

  2. Adaptive workflow simulation of emergency response

    NARCIS (Netherlands)

    Bruinsma, Guido Wybe Jan

    2010-01-01

    Recent incidents and major training exercises in and outside the Netherlands have persistently shown that not having or not sharing information during emergency response are major sources of emergency response inefficiency and error, and affect incident mitigation outcomes through workflow planning

  3. 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.

  4. A study on the plasticity of soda-lime silica glass via molecular dynamics simulations

    Science.gov (United States)

    Urata, Shingo; Sato, Yosuke

    2017-11-01

    Molecular dynamics (MD) simulations were applied to construct a plasticity model, which enables one to simulate deformations of soda-lime silica glass (SLSG) by using continuum methods. To model the plasticity, stress induced by uniaxial and a variety of biaxial deformations was measured by MD simulations. We found that the surfaces of yield and maximum stresses, which are evaluated from the equivalent stress-strain curves, are reasonably represented by the Mohr-Coulomb ellipsoid. Comparing a finite element model using the constructed plasticity model to a large scale atomistic model on a nanoindentation simulation of SLSG reveals that the empirical method is accurate enough to evaluate the SLSG mechanical responses. Furthermore, the effect of ion-exchange on the SLSG plasticity was examined by using MD simulations. As a result, it was demonstrated that the effects of the initial compressive stress on the yield and maximum stresses are anisotropic contrary to our expectations.

  5. 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.

  6. 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.

  7. Dynamic simulation of a circulating fluidized bed boiler system part I: Description of the dynamic system and transient behavior of sub-models

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Seong Il; Choi, Sang Min; Yang, Jong In [Dept. of Mechanical Engineering, Korea Advanced Institute of Science and Technology, Daejeon (Korea, Republic of)

    2016-12-15

    Dynamic performance simulation of a CFB boiler in a commercial-scale power plant is reported. The boiler system was modeled by a finite number of heat exchanger units, which are sub-grouped into the gas-solid circulation loop, the water-steam circulation loop, and the inter-connected heat exchangers blocks of the boiler. This dynamic model is an extension from the previously reported performance simulation model, which was designed to simulate static performance of the same power plant, where heat and mass for each of the heat exchanger units were balanced for the inter-connected heat exchanger network among the fuel combustion system and the water-steam system. Dynamic performance simulation was achieved by calculating the incremental difference from the previous time step, and progressing for the next time step. Additional discretization of the heat exchanger blocks was necessary to accommodate the dynamic response of the water evaporation and natural circulation as well as the transient response of the metal temperature of the heat exchanger elements. Presentation of the simulation modeling is organized into two parts; system configuration of the model plant and the general approach of the simulation are presented along with the transient behavior of the sub-models in Part I. Dynamic sub-models were integrated in terms of the mass flow and the heat transfer for simulating the CFB boiler system. Dynamic simulation for the open loop response was performed to check the integrated system of the water-steam loop and the solid-gas loop of the total boiler system. Simulation of the total boiler system which includes the closed-loop control system blocks is presented in the following Part II.

  8. Dynamic simulation of a circulating fluidized bed boiler system part I: Description of the dynamic system and transient behavior of sub-models

    International Nuclear Information System (INIS)

    Kim, Seong Il; Choi, Sang Min; Yang, Jong In

    2016-01-01

    Dynamic performance simulation of a CFB boiler in a commercial-scale power plant is reported. The boiler system was modeled by a finite number of heat exchanger units, which are sub-grouped into the gas-solid circulation loop, the water-steam circulation loop, and the inter-connected heat exchangers blocks of the boiler. This dynamic model is an extension from the previously reported performance simulation model, which was designed to simulate static performance of the same power plant, where heat and mass for each of the heat exchanger units were balanced for the inter-connected heat exchanger network among the fuel combustion system and the water-steam system. Dynamic performance simulation was achieved by calculating the incremental difference from the previous time step, and progressing for the next time step. Additional discretization of the heat exchanger blocks was necessary to accommodate the dynamic response of the water evaporation and natural circulation as well as the transient response of the metal temperature of the heat exchanger elements. Presentation of the simulation modeling is organized into two parts; system configuration of the model plant and the general approach of the simulation are presented along with the transient behavior of the sub-models in Part I. Dynamic sub-models were integrated in terms of the mass flow and the heat transfer for simulating the CFB boiler system. Dynamic simulation for the open loop response was performed to check the integrated system of the water-steam loop and the solid-gas loop of the total boiler system. Simulation of the total boiler system which includes the closed-loop control system blocks is presented in the following Part II

  9. Numerical simulation of heavy ion charge generation and collection dynamics

    International Nuclear Information System (INIS)

    Dussault, H.; Howard, J.W. Jr.; Block, R.C.; Stapor, W.J.; Knudson, A.R.

    1993-01-01

    This paper describes a complete simulation approach to investigating the physics of heavy-ion charge generation and collection during a single event transient in a PN diode. The simulations explore the effects of different ion track models, applied biases, background dopings, and LET on the transient responses of a PN diode. The simulation results show that ion track structure and charge collection via diffusion-dominated processes play important roles in determining device transient responses. The simulations show no evidence of rapid charge collection in excess of that deposited in the device depletion region in typical funneling time frames (i.e., by time to peak current or in less than 500 ps). Further, the simulations clearly show that the device transient responses are not simple functions of the ion's incident LET. The simulation results imply that future studies and experiments should consider the effects of ion track structure in addition to LET and extend transient charge collection times to insure that reported charge collection efficiencies include diffusion-dominated collection processes

  10. 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.

  11. 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

  12. 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...

  13. 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.

  14. 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).

  15. Modeling and simulation of dynamic ant colony's labor division for task allocation of UAV swarm

    Science.gov (United States)

    Wu, Husheng; Li, Hao; Xiao, Renbin; Liu, Jie

    2018-02-01

    The problem of unmanned aerial vehicle (UAV) task allocation not only has the intrinsic attribute of complexity, such as highly nonlinear, dynamic, highly adversarial and multi-modal, but also has a better practicability in various multi-agent systems, which makes it more and more attractive recently. In this paper, based on the classic fixed response threshold model (FRTM), under the idea of "problem centered + evolutionary solution" and by a bottom-up way, the new dynamic environmental stimulus, response threshold and transition probability are designed, and a dynamic ant colony's labor division (DACLD) model is proposed. DACLD allows a swarm of agents with a relatively low-level of intelligence to perform complex tasks, and has the characteristic of distributed framework, multi-tasks with execution order, multi-state, adaptive response threshold and multi-individual response. With the proposed model, numerical simulations are performed to illustrate the effectiveness of the distributed task allocation scheme in two situations of UAV swarm combat (dynamic task allocation with a certain number of enemy targets and task re-allocation due to unexpected threats). Results show that our model can get both the heterogeneous UAVs' real-time positions and states at the same time, and has high degree of self-organization, flexibility and real-time response to dynamic environments.

  16. The two dynamical states in sinusoidal potentials: An analog simulation experiment

    Science.gov (United States)

    Sawkmie, Ivan Skhem; Mahato, Mangal C.

    2018-04-01

    The phenomenon of stochastic resonance (SR) is usually found to occur theoretically as well as experimentally in bi-stable systems [1]. Recently, it was numerically shown that SR is found to occur in underdamped (friction coefficient γ) sinusoidal potentials also. The occurrence of SR is explained in terms of two competing dynamical states of trajectories as a response to the external periodic drive. We setup an analog simulation experiment similar to the analog simulation work done earlier to study stochastic nonlinear dynamics [2], to verify the existence of the two dynamical states and to investigate the occurrence of SR in sinusoidal potentials obtained earlier [3]. We discuss our experimental setup and the results obtained in detail.

  17. 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.

  18. 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%.

  19. 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...

  20. 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...

  1. 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.

  2. Dynamic simulation of flash drums using rigorous physical property calculations

    Directory of Open Access Journals (Sweden)

    F. M. Gonçalves

    2007-06-01

    Full Text Available The dynamics of flash drums is simulated using a formulation adequate for phase modeling with equations of state (EOS. The energy and mass balances are written as differential equations for the internal energy and the number of moles of each species. The algebraic equations of the model, solved at each time step, are those of a flash with specified internal energy, volume and mole numbers (UVN flash. A new aspect of our dynamic simulations is the use of direct iterations in phase volumes (instead of pressure for solving the algebraic equations. It was also found that an iterative procedure previously suggested in the literature for UVN flashes becomes unreliable close to phase boundaries and a new alternative is proposed. Another unusual aspect of this work is that the model expressions, including the physical properties and their analytical derivatives, were quickly implemented using computer algebra.

  3. Molecular dynamics simulation of polyacrylamides in potassium montmorillonite clay hydrates

    Energy Technology Data Exchange (ETDEWEB)

    Zhang Junfang [CSIRO Petroleum Resources, Ian Wark Laboratory, Bayview Avenue, Clayton, Victoria 3168 (Australia); Rivero, Mayela [CSIRO Petroleum, PO Box 1130, Bentley, Western Australia, 6102 (Australia); Choi, S K [CSIRO Petroleum Resources, Ian Wark Laboratory, Bayview Avenue, Clayton, Victoria 3168 (Australia)

    2007-02-14

    We present molecular dynamics simulation results for polyacrylamide in potassium montmorillonite clay-aqueous systems. Interlayer molecular structure and dynamics properties are investigated. The number density profile, radial distribution function, root-mean-square deviation (RMSD), mean-square displacement (MSD) and diffusion coefficient are reported. The calculations are conducted in constant NVT ensembles, at T = 300 K and with layer spacing of 40 A. Our simulation results showed that polyacrylamides had little impact on the structure of interlayer water. Density profiles and radial distribution function indicated that hydration shells were formed. In the presence of polyacrylamides more potassium counterions move close to the clay surface while water molecules move away, indicating that potassium counterions are hydrated to a lesser extent than the system in which no polyacrylamides were added. The diffusion coefficients for potassium and water decreased when polyacrylamides were added.

  4. Deformation mechanisms in nanotwinned copper by molecular dynamics simulation

    Energy Technology Data Exchange (ETDEWEB)

    Zhao, Xing [School of Mechanical, Materials and Mechatronic Engineering, University of Wollongong, Wollongong, NSW 2522 (Australia); State Key Laboratory of High Performance Complex Manufacturing, Central South University, Changsha 410083 (China); Lu, Cheng, E-mail: chenglu@uow.edu.au [School of Mechanical, Materials and Mechatronic Engineering, University of Wollongong, Wollongong, NSW 2522 (Australia); Tieu, Anh Kiet; Pei, Linqing; Zhang, Liang; Su, Lihong [School of Mechanical, Materials and Mechatronic Engineering, University of Wollongong, Wollongong, NSW 2522 (Australia); Zhan, Lihua [State Key Laboratory of High Performance Complex Manufacturing, Central South University, Changsha 410083 (China)

    2017-02-27

    Nanotwinned materials exhibit simultaneous ultrahigh strength and high ductility which is attributed to the interactions between dislocations and twin boundaries but the specific deformation mechanisms are rarely seen in experiments at the atomic level. Here we use large scale molecular dynamics simulations to explore this intricate interplay during the plastic deformation of nanotwinned Cu. We demonstrate that the dominant deformation mechanism transits dynamically from slip transfer to twin boundary migration to slip-twin interactions as the twin boundary orientation changes from horizontal to slant, and then to a vertical direction. Building on the fundamental physics of dislocation processes from computer simulations and combining the available experimental investigations, we unravel the underlying deformation mechanisms for nanotwinned Cu, incorporating all three distinct dislocation processes. Our results give insights into systematically engineering the nanoscale twins to fabricate nanotwinned metals or alloys that have high strength and considerable ductility.

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

    CERN Document Server

    Kastner, Oliver

    2012-01-01

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

  6. Hydrodynamics in adaptive resolution particle simulations: Multiparticle collision dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Alekseeva, Uliana, E-mail: Alekseeva@itc.rwth-aachen.de [Jülich Supercomputing Centre (JSC), Institute for Advanced Simulation (IAS), Forschungszentrum Jülich, D-52425 Jülich (Germany); German Research School for Simulation Sciences (GRS), Forschungszentrum Jülich, D-52425 Jülich (Germany); Winkler, Roland G., E-mail: r.winkler@fz-juelich.de [Theoretical Soft Matter and Biophysics, Institute for Advanced Simulation (IAS), Forschungszentrum Jülich, D-52425 Jülich (Germany); Sutmann, Godehard, E-mail: g.sutmann@fz-juelich.de [Jülich Supercomputing Centre (JSC), Institute for Advanced Simulation (IAS), Forschungszentrum Jülich, D-52425 Jülich (Germany); ICAMS, Ruhr-University Bochum, D-44801 Bochum (Germany)

    2016-06-01

    A new adaptive resolution technique for particle-based multi-level simulations of fluids is presented. In the approach, the representation of fluid and solvent particles is changed on the fly between an atomistic and a coarse-grained description. The present approach is based on a hybrid coupling of the multiparticle collision dynamics (MPC) method and molecular dynamics (MD), thereby coupling stochastic and deterministic particle-based methods. Hydrodynamics is examined by calculating velocity and current correlation functions for various mixed and coupled systems. We demonstrate that hydrodynamic properties of the mixed fluid are conserved by a suitable coupling of the two particle methods, and that the simulation results agree well with theoretical expectations.

  7. DYNSYL: a general-purpose dynamic simulator for chemical processes

    International Nuclear Information System (INIS)

    Patterson, G.K.; Rozsa, R.B.

    1978-01-01

    Lawrence Livermore Laboratory is conducting a safeguards program for the Nuclear Regulatory Commission. The goal of the Material Control Project of this program is to evaluate material control and accounting (MCA) methods in plants that handle special nuclear material (SNM). To this end we designed and implemented the dynamic chemical plant simulation program DYNSYL. This program can be used to generate process data or to provide estimates of process performance; it simulates both steady-state and dynamic behavior. The MCA methods that may have to be evaluated range from sophisticated on-line material trackers such as Kalman filter estimators, to relatively simple material balance procedures. This report describes the overall structure of DYNSYL and includes some example problems. The code is still in the experimental stage and revision is continuing

  8. 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.

  9. Dynamic skin deformation simulation using musculoskeletal model and soft tissue dynamics

    Institute of Scientific and Technical Information of China (English)

    Akihiko Murai; Q. Youn Hong; Katsu Yamane; Jessica K. Hodgins

    2017-01-01

    Deformation of skin and muscle is essential for bringing an animated character to life. This deformation is difficult to animate in a realistic fashion using traditional techniques because of the subtlety of the skin deformations that must move appropriately for the character design. In this paper, we present an algorithm that generates natural, dynamic, and detailed skin deformation (movement and jiggle) from joint angle data sequences. The algorithm has two steps: identification of parameters for a quasi-static muscle deformation model, and simulation of skin deformation. In the identification step, we identify the model parameters using a musculoskeletal model and a short sequence of skin deformation data captured via a dense marker set. The simulation step first uses the quasi-static muscle deformation model to obtain the quasi-static muscle shape at each frame of the given motion sequence (slow jump). Dynamic skin deformation is then computed by simulating the passive muscle and soft tissue dynamics modeled as a mass–spring–damper system. Having obtained the model parameters, we can simulate dynamic skin deformations for subjects with similar body types from new motion data. We demonstrate our method by creating skin deformations for muscle co-contraction and external impacts from four different behaviors captured as skeletal motion capture data. Experimental results show that the simulated skin deformations are quantitatively and qualitatively similar to measured actual skin deformations.

  10. Dynamic skin deformation simulation using musculoskeletal model and soft tissue dynamics

    Institute of Scientific and Technical Information of China (English)

    Akihiko Murai; Q.Youn Hong; Katsu Yamane; Jessica K.Hodgins

    2017-01-01

    Deformation of skin and muscle is essential for bringing an animated character to life. This deformation is difficult to animate in a realistic fashion using traditional techniques because of the subtlety of the skin deformations that must move appropriately for the character design. In this paper, we present an algorithm that generates natural, dynamic, and detailed skin deformation(movement and jiggle) from joint angle data sequences. The algorithm has two steps: identification of parameters for a quasi-static muscle deformation model, and simulation of skin deformation. In the identification step, we identify the model parameters using a musculoskeletal model and a short sequence of skin deformation data captured via a dense marker set. The simulation step first uses the quasi-static muscle deformation model to obtain the quasi-static muscle shape at each frame of the given motion sequence(slow jump). Dynamic skin deformation is then computed by simulating the passive muscle and soft tissue dynamics modeled as a mass–spring–damper system. Having obtained the model parameters, we can simulate dynamic skin deformations for subjects with similar body types from new motion data. We demonstrate our method by creating skin deformations for muscle co-contraction and external impacts from four different behaviors captured as skeletal motion capture data. Experimental results show that the simulated skin deformations are quantitatively and qualitatively similar to measured actual skin deformations.

  11. 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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2002-05-13

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

  13. A comparison of the lattice discrete particle method to the finite-element method and the K&C material model for simulating the static and dynamic response of concrete.

    Energy Technology Data Exchange (ETDEWEB)

    Smith, Jovanca J.; Bishop, Joseph E.

    2013-11-01

    This report summarizes the work performed by the graduate student Jovanca Smith during a summer internship in the summer of 2012 with the aid of mentor Joe Bishop. The projects were a two-part endeavor that focused on the use of the numerical model called the Lattice Discrete Particle Model (LDPM). The LDPM is a discrete meso-scale model currently used at Northwestern University and the ERDC to model the heterogeneous quasi-brittle material, concrete. In the first part of the project, LDPM was compared to the Karagozian and Case Concrete Model (K&C) used in Presto, an explicit dynamics finite-element code, developed at Sandia National Laboratories. In order to make this comparison, a series of quasi-static numerical experiments were performed, namely unconfined uniaxial compression tests on four varied cube specimen sizes, three-point bending notched experiments on three proportional specimen sizes, and six triaxial compression tests on a cylindrical specimen. The second part of this project focused on the application of LDPM to simulate projectile perforation on an ultra high performance concrete called CORTUF. This application illustrates the strengths of LDPM over traditional continuum models.

  14. Population dynamical responses to climate change

    DEFF Research Database (Denmark)

    Forchhammer, Mads; Schmidt, Niels Martin; Høye, Toke Thomas

    2008-01-01

    approaches, we analyse concurrently the influence of climatic variability and trophic interactions on the temporal population dynamics of species in the terrestrial vertebrate community at Zackenberg. We describe and contrast the population dynamics of three predator species (arctic fox Alopex lagopus, stoat...... of arctic fox were not significantly related to changes in lemming abundance, both the stoat and the breeding of long-tailed skua were mainly related to lemming dynamics. The predator-prey system at Zackenberg differentiates from previously described systems in high-arctic Greenland, which, we suggest...

  15. Dynamic simulation of urban hybrid electric vehicles; Dynamische Simulation von Stadthybridfahrzeugen

    Energy Technology Data Exchange (ETDEWEB)

    Winke, Florian; Bargende, Michael [Stuttgart Univ. (Germany). Inst. fuer Verbrennungsmotoren und Kraftfahrwesen (IVK)

    2013-09-15

    As a result of the rising requirements on the development process of modern vehicles, simulation models for the prediction of fuel efficiency have become an irreplaceable tool in the automotive industry. Especially for the design of hybrid electric drivetrains, the increasingly short development cycles can only be met by the use of efficient simulation models. At the IVK of the University of Stuttgart, different approaches to simulating the longitudinal dynamics of hybrid electric vehicles were analysed and compared within the presented project. The focus of the investigations was on urban operation. The objective was to develop a hybrid vehicle concept that allows an equitable comparison with pure battery electric vehicles. (orig.)

  16. Equivalence of Brownian dynamics and dynamic Monte Carlo simulations in multicomponent colloidal suspensions.

    Science.gov (United States)

    Cuetos, Alejandro; Patti, Alessandro

    2015-08-01

    We propose a simple but powerful theoretical framework to quantitatively compare Brownian dynamics (BD) and dynamic Monte Carlo (DMC) simulations of multicomponent colloidal suspensions. By extending our previous study focusing on monodisperse systems of rodlike colloids, here we generalize the formalism described there to multicomponent colloidal mixtures and validate it by investigating the dynamics in isotropic and liquid crystalline phases containing spherical and rodlike particles. In order to investigate the dynamics of multicomponent colloidal systems by DMC simulations, it is key to determine the elementary time step of each species and establish a unique timescale. This is crucial to consistently study the dynamics of colloidal particles with different geometry. By analyzing the mean-square displacement, the orientation autocorrelation functions, and the self part of the van Hove correlation functions, we show that DMC simulation is a very convenient and reliable technique to describe the stochastic dynamics of any multicomponent colloidal system. Our theoretical formalism can be easily extended to any colloidal system containing size and/or shape polydisperse particles.

  17. Simulational nanoengineering: Molecular dynamics implementation of an atomistic Stirling engine.

    Science.gov (United States)

    Rapaport, D C

    2009-04-01

    A nanoscale-sized Stirling engine with an atomistic working fluid has been modeled using molecular dynamics simulation. The design includes heat exchangers based on thermostats, pistons attached to a flywheel under load, and a regenerator. Key aspects of the behavior, including the time-dependent flows, are described. The model is shown to be capable of stable operation while producing net work at a moderate level of efficiency.

  18. Modeling and simulation of high-speed milling centers dynamics

    OpenAIRE

    Msaddek , El Bechir; Bouaziz , Zoubeir; Baili , Maher; Dessein , Gilles

    2011-01-01

    International audience; High-speed machining is a milling operation in industrial production of aeronautic parts, molds, and dies. The parts production is being reduced because of the slowing down of the machining resulting from the tool path discontinuity machining strategy. In this article, we propose a simulation tool of the machine dynamic behavior, in complex parts machining. For doing this, analytic models have been developed expressing the cutting tool feed rate. Afterwards, a simulati...

  19. Quantum molecular dynamics simulations of thermophysical properties of fluid ethane

    OpenAIRE

    Zhang, Yujuan; Wang, Cong; Zheng, Fawei; Zhang, Ping

    2012-01-01

    We have performed first-principles molecular-dynamics simulations based on density-functional theory to study the thermophysical properties of ethane under extreme conditions. We present new results for the equation of state of fluid ethane in the warm dense region. The optical conductivity is calculated via the Kubo-Greenwood formula from which the dc conductivity and optical reflectivity are derived. The close correlation between the nonmetal-metal transition of ethane and its decomposition...

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

    OpenAIRE

    M. Mutingi

    2012-01-01

    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 mana...

  1. Molecular dynamics simulation of cascade damage in gold

    International Nuclear Information System (INIS)

    Alonso, E.; Caturla, M.J.; Tang, M.; Huang, H.; Diaz de la Rubia, T.

    1997-01-01

    High-energy cascades have been simulated in gold using molecular dynamics with a modified embedded atom method potential. The results show that both vacancy and interstitial clusters form with high probability as a result of intracascade processes. The formation of clusters has been interpreted in terms of the high pressures generated in the core of the cascade during the early stages. The authors provide evidence that correlation between interstitial and vacancy clustering exists

  2. Simulation of dynamic systems with Matlab and Simulink

    CERN Document Server

    Klee, Harold

    2011-01-01

    Mathematical ModelingDerivation of a Mathematical ModelDifference EquationsFirst Look at Discrete-Time SystemsCase Study: Population Dynamics (Single Species)Continuous-Time SystemsFirst-Order SystemsSecond-Order SystemsSimulation DiagramsHigher-Order SystemsState VariablesNonlinear SystemsCase Study: Submarine Depth Control SystemElementary Numerical IntegrationDiscrete-Time System Approximation of a Continuous-

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

    Science.gov (United States)

    Janssen, Marco A; Jager, Wander

    2003-01-01

    Markets can show different types of dynamics, from quiet markets dominated by one or a few products, to markets with continual penetration of new and reintroduced products. In a previous article we explored the dynamics of markets from a psychological perspective using a multi-agent simulation model. The main results indicated that the behavioral rules dominating the artificial consumer's decision making determine the resulting market dynamics, such as fashions, lock-in, and unstable renewal. Results also show the importance of psychological variables like social networks, preferences, and the need for identity to explain the dynamics of markets. In this article we extend this work in two directions. First, we will focus on a more systematic investigation of the effects of different network structures. The previous article was based on Watts and Strogatz's approach, which describes the small-world and clustering characteristics in networks. More recent research demonstrated that many large networks display a scale-free power-law distribution for node connectivity. In terms of market dynamics this may imply that a small proportion of consumers may have an exceptional influence on the consumptive behavior of others (hubs, or early adapters). We show that market dynamics is a self-organized property depending on the interaction between the agents' decision-making process (heuristics), the product characteristics (degree of satisfaction of unit of consumption, visibility), and the structure of interactions between agents (size of network and hubs in a social network).

  4. 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

  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. Direct identification of predator-prey dynamics in gyrokinetic simulations

    Energy Technology Data Exchange (ETDEWEB)

    Kobayashi, Sumire, E-mail: sumire.kobayashi@lpp.polytechnique.fr; Gürcan, Özgür D [Laboratoire de Physique des Plasmas, CNRS, Paris-Sud, Ecole Polytechnique, UMR7648, F-91128 Palaiseau (France); Diamond, Patrick H. [University of California, San Diego, La Jolla, California 92093-0319 (United States)

    2015-09-15

    The interaction between spontaneously formed zonal flows and small-scale turbulence in nonlinear gyrokinetic simulations is explored in a shearless closed field line geometry. It is found that when clear limit cycle oscillations prevail, the observed turbulent dynamics can be quantitatively captured by a simple Lotka-Volterra type predator-prey model. Fitting the time traces of full gyrokinetic simulations by such a reduced model allows extraction of the model coefficients. Scanning physical plasma parameters, such as collisionality and density gradient, it was observed that the effective growth rates of turbulence (i.e., the prey) remain roughly constant, in spite of the higher and varying level of primary mode linear growth rates. The effective growth rate that was extracted corresponds roughly to the zonal-flow-modified primary mode growth rate. It was also observed that the effective damping of zonal flows (i.e., the predator) in the parameter range, where clear predator-prey dynamics is observed, (i.e., near marginal stability) agrees with the collisional damping expected in these simulations. This implies that the Kelvin-Helmholtz-like instability may be negligible in this range. The results imply that when the tertiary instability plays a role, the dynamics becomes more complex than a simple Lotka-Volterra predator prey.

  7. Dynamic simulation of variable capacity refrigeration systems under abnormal conditions

    International Nuclear Information System (INIS)

    Liang Nan; Shao Shuangquan; Tian Changqing; Yan Yuying

    2010-01-01

    There are often abnormal working conditions at evaporator outlet of a refrigeration system, such as two-phase state in transient process, and it is essential to investigate such transient behaviours for system design and control strategy. In this paper, a dynamic lumped parameter model is developed to simulate the transient behaviours of refrigeration system with variable capacity in both normal and abnormal working conditions. The appropriate discriminant method is adopted to switch the normal and abnormal conditions smoothly and to eliminate the simulated data oscillation. In order to verify the dynamic model, we built a test system with variable frequency compressor, water-cooling condenser, evaporator and electronic expansion valve. Calculated values from the mathematical model show reasonable agreement with the experimental data. The simulation results show that the transient behaviours of the variable capacity refrigeration system in the abnormal working conditions can be calculated reliably with the dynamic model when the compressor rotary speed or the opening of electronic expansion valve changes abruptly.

  8. Brownian dynamic simulations and experiments of MR fluids

    International Nuclear Information System (INIS)

    Segovia-Gutiérrez, J P; Vicente, J de; Hidalgo, R; Puertas, A M

    2013-01-01

    The use of computational techniques in magnetorheology is not new. I general, these approaches assume dipolar magnetic interactions, hard sphere repulsions, and no-slip conditions. In this contribution we focus on the dynamics of the equilibrium state in the presence of uniaxial DC fields. To achieve this goal we make use of Brownian Dynamic Simulations. We highlight the importance of the Brownian forces versus magnetic dipolar interaction in the range of low magnetic field strengths. We monitor the formation of columnar structures and their dynamics, in competition with the Brownian motion, until a hexatic crystal phase appears at high field strengths for monodisperse systems. The shear viscosity is computed from the Einstein relation and eventually compared with experimental data at very low-shear rates. A reasonably good agreement between both data sets is observed.

  9. Molecular dynamics simulations of lysozyme in water/sugar solutions

    Energy Technology Data Exchange (ETDEWEB)

    Lerbret, A. [Department of Food Science, Cornell University, 101 Stocking Hall, Ithaca, NY 14853 (United States); Affouard, F. [Laboratoire de Dynamique et Structure des Materiaux Moleculaires, UMR CNRS 8024, Universite Lille I, 59655 Villeneuve d' Ascq Cedex (France)], E-mail: frederic.affouard@univ-lille1.fr; Bordat, P. [Laboratoire de Chimie Theorique et de Physico-Chimie Moleculaire, UMR 5624, Universite de Pau et des Pays de l' Adour, 64000 Pau (France); Hedoux, A.; Guinet, Y.; Descamps, M. [Laboratoire de Dynamique et Structure des Materiaux Moleculaires, UMR CNRS 8024, Universite Lille I, 59655 Villeneuve d' Ascq Cedex (France)

    2008-04-18

    Structural and dynamical properties of the solvent at the protein/solvent interface have been investigated by molecular dynamics simulations of lysozyme in trehalose, maltose and sucrose solutions. Results are discussed in the framework of the bioprotection phenomena. The analysis of the relative concentration of water oxygen atoms around lysozyme suggests that lysozyme is preferentially hydrated. When comparing the three sugars, trehalose is seen more excluded than maltose and sucrose. The preferential exclusion of sugars from the protein surface induces some differences in the behavior of trehalose and maltose, particularly at 50 and 60 wt% concentrations, that are not observed experimentally in binary sugar/mixtures. The dynamical slowing down of the solvent is suggested to mainly arise from the homogeneity of the water/sugar matrices controlled by the percolation of the sugar hydrogen bonds networks. Furthermore, lysozyme strongly increases relaxation times of solvent molecules at the protein/solvent interface.

  10. Modelling of windmill induction generators in dynamic simulation programs

    DEFF Research Database (Denmark)

    Akhmatov, Vladislav; Knudsen, Hans

    1999-01-01

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

  11. Digitalising the General Data Protection Regulation with Dynamic Condition Response Graphs

    DEFF Research Database (Denmark)

    Heuck, Emil; Hildebrandt, Thomas; Kiærulff Lerche, Rasmus

    2017-01-01

    We describe how the declarative Dynamic Condition Response (DCR) Graphs proces notation can be used to digitalise the General Data Protection Regulation (GDPR) and make a first evaluation to what extend the formalisation and associated tool for end-user modelling and simulation can be used to cla...

  12. Dynamic response analysis as a tool for investigating transport mechanisms

    International Nuclear Information System (INIS)

    Dudok de Wit, Th.; Joye, B.; Lister, J.B.; Moret, J.M.

    1990-01-01

    Dynamic response analysis provides an attractive method for studying transport mechanisms in tokamak plasmas. The analysis of the radial response has already been widely used for heat and particle transport studies. The frequency dependence of the dynamic response, which is often omitted, reveals further properties of the dominant transport mechanisms. Extended measurements of the soft X-ray emission were carried out on the TCA tokamak in order to determine the underlying transport processes. (author) 5 refs., 2 figs

  13. Parallel Stochastic discrete event simulation of calcium dynamics in neuron.

    Science.gov (United States)

    Ishlam Patoary, Mohammad Nazrul; Tropper, Carl; McDougal, Robert A; Zhongwei, Lin; Lytton, William W

    2017-09-26

    The intra-cellular calcium signaling pathways of a neuron depends on both biochemical reactions and diffusions. Some quasi-isolated compartments (e.g. spines) are so small and calcium concentrations are so low that one extra molecule diffusing in by chance can make a nontrivial difference in its concentration (percentage-wise). These rare events can affect dynamics discretely in such way that they cannot be evaluated by a deterministic simulation. Stochastic models of such a system provide a more detailed understanding of these systems than existing deterministic models because they capture their behavior at a molecular level. Our research focuses on the development of a high performance parallel discrete event simulation environment, Neuron Time Warp (NTW), which is intended for use in the parallel simulation of stochastic reaction-diffusion systems such as intra-calcium signaling. NTW is integrated with NEURON, a simulator which is widely used within the neuroscience community. We simulate two models, a calcium buffer and a calcium wave model. The calcium buffer model is employed in order to verify the correctness and performance of NTW by comparing it to a serial deterministic simulation in NEURON. We also derived a discrete event calcium wave model from a deterministic model using the stochastic IP3R structure.

  14. Molecular dynamics simulation of thermophysical properties of undercooled liquid cobalt

    International Nuclear Information System (INIS)

    Han, X J; Wang, J Z; Chen, M; Guo, Z Y

    2004-01-01

    Molecular dynamics simulations with two different embedded-atom-method (EAM) potentials are applied to calculate the density, specific heat and self-diffusion coefficient of liquid cobalt at temperatures above and below the melting temperature. Simulation shows that Pasianot's EAM model of cobalt constructed on the basis of a hcp structure is more successful than Stoop's EAM model in the framework of a fcc structure in predicting the thermophysical properties of liquid cobalt. Simulations with Pasianot's EAM model indicate that the density fits into ρ = 7.49-9.17 x 10 -4 (T- T m ) g cm -3 , and the self-diffusion coefficient is given by D = 1.291 x 10 -7 exp(-48 795.71/RT) m 2 s -1 . Dissimilar to the linear dependence of the density and the Arrhenius dependence of the self-diffusion coefficient on temperature, the specific heat shows almost a constant value of 38.595 ± 0.084 J mol -1 K -1 within the temperature range of simulation. The simulated properties of liquid cobalt are compared with experimental data available. Comparisons show reasonable agreements between the simulated results from Pasianot's EAM model and experimental data

  15. Vision-Augmented Molecular Dynamics Simulation of Nanoindentation

    Directory of Open Access Journals (Sweden)

    Rajab Al-Sayegh

    2015-01-01

    Full Text Available We present a user-friendly vision-augmented technique to carry out atomic simulation using hand gestures. The system is novel in its concept as it enables the user to directly manipulate the atomic structures on the screen, in 3D space using hand gestures, allowing the exploration and visualisation of molecular interactions at different relative conformations. The hand gestures are used to pick and place atoms on the screen allowing thereby the ease of carrying out molecular dynamics simulation in a more efficient way. The end result is that users with limited expertise in developing molecular structures can now do so easily and intuitively by the use of body gestures to interact with the simulator to study the system in question. The proposed system was tested by simulating the crystal anisotropy of crystalline silicon during nanoindentation. A long-range (Screened bond order Tersoff potential energy function was used during the simulation which revealed the value of hardness and elastic modulus being similar to what has been found previously from the experiments. We anticipate that our proposed system will open up new horizons to the current methods on how an MD simulation is designed and executed.

  16. Atomistic simulation of hydrogen dynamics near dislocations in vanadium hydrides

    International Nuclear Information System (INIS)

    Ogawa, Hiroshi

    2015-01-01

    Highlights: • Hydrogen–dislocation interaction was simulated by molecular dynamics method. • Different distribution of H atoms were observed at edge and screw dislocation. • Planner distribution of hydrogen may be caused by partialized edge dislocation. • Hydrogen diffusivity was reduced in both edge and screw dislocation models. • Pipe diffusion was observed for edge dislocation but not for screw dislocation. - Abstract: Kinetics of interstitial hydrogen atoms near dislocation cores were analyzed by atomistic simulation. Classical molecular dynamics method was applied to model structures of edge and screw dislocations in α-phase vanadium hydride. Simulation showed that hydrogen atoms aggregate near dislocation cores. The spatial distribution of hydrogen has a planner shape at edge dislocation due to dislocation partialization, and a cylindrical shape at screw dislocation. Simulated self-diffusion coefficients of hydrogen atoms in dislocation models were a half- to one-order lower than that of dislocation-free model. Arrhenius plot of self-diffusivity showed slightly different activation energies for edge and screw dislocations. Directional dependency of hydrogen diffusion near dislocation showed high and low diffusivity along edge and screw dislocation lines, respectively, hence so called ‘pipe diffusion’ possibly occur at edge dislocation but does not at screw dislocation

  17. A hybrid algorithm for parallel molecular dynamics simulations

    Science.gov (United States)

    Mangiardi, Chris M.; Meyer, R.

    2017-10-01

    This article describes algorithms for the hybrid parallelization and SIMD vectorization of molecular dynamics simulations with short-range forces. The parallelization method combines domain decomposition with a thread-based parallelization approach. The goal of the work is to enable efficient simulations of very large (tens of millions of atoms) and inhomogeneous systems on many-core processors with hundreds or thousands of cores and SIMD units with large vector sizes. In order to test the efficiency of the method, simulations of a variety of configurations with up to 74 million atoms have been performed. Results are shown that were obtained on multi-core systems with Sandy Bridge and Haswell processors as well as systems with Xeon Phi many-core processors.

  18. Computational Fluid Dynamics and Building Energy Performance Simulation

    DEFF Research Database (Denmark)

    Nielsen, Peter Vilhelm; Tryggvason, T.

    1998-01-01

    An interconnection between a building energy performance simulation program and a Computational Fluid Dynamics program (CFD) for room air distribution will be introduced for improvement of the predictions of both the energy consumption and the indoor environment. The building energy performance...... simulation program requires a detailed description of the energy flow in the air movement which can be obtained by a CFD program. The paper describes an energy consumption calculation in a large building, where the building energy simulation program is modified by CFD predictions of the flow between three...... zones connected by open areas with pressure and buoyancy driven air flow. The two programs are interconnected in an iterative procedure. The paper shows also an evaluation of the air quality in the main area of the buildings based on CFD predictions. It is shown that an interconnection between a CFD...

  19. Molecular dynamics simulation of bubble nucleation in explosive boiling

    International Nuclear Information System (INIS)

    Zou Yu; Chinese Academy of Sciences, Beijing; Huai Xiulan; Liang Shiqiang

    2009-01-01

    Molecular dynamics (MD) simulation is carried out for the bubble nucleation of liquid nitrogen in explosive boiling. The heat is transferred into the simulation system by rescaling the velocity of the molecules. The results indicate that the initial equilibrium temperature of liquid and molecular cluster size affect the energy conversion in the process of bubble nucleation. The potential energy of the system violently varies at the beginning of the bubble nucleation, and then varies around a fixed value. At the end of bubble nucleation, the potential energy of the system slowly increases. In the bubble nucleation of explosive boiling, the lower the initial equilibrium temperature, the larger the size of the molecular cluster, and the more the heat transferred into the system of the simulation cell, causing the increase potential energy in a larger range. (authors)

  20. 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.

  1. 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.

  2. Lightweight computational steering of very large scale molecular dynamics simulations

    International Nuclear Information System (INIS)

    Beazley, D.M.

    1996-01-01

    We present a computational steering approach for controlling, analyzing, and visualizing very large scale molecular dynamics simulations involving tens to hundreds of millions of atoms. Our approach relies on extensible scripting languages and an easy to use tool for building extensions and modules. The system is extremely easy to modify, works with existing C code, is memory efficient, and can be used from inexpensive workstations and networks. We demonstrate how we have used this system to manipulate data from production MD simulations involving as many as 104 million atoms running on the CM-5 and Cray T3D. We also show how this approach can be used to build systems that integrate common scripting languages (including Tcl/Tk, Perl, and Python), simulation code, user extensions, and commercial data analysis packages

  3. Beam dynamics simulations using a parallel version of PARMILA

    International Nuclear Information System (INIS)

    Ryne, R.D.

    1996-01-01

    The computer code PARMILA has been the primary tool for the design of proton and ion linacs in the United States for nearly three decades. Previously it was sufficient to perform simulations with of order 10000 particles, but recently the need to perform high resolution halo studies for next-generation, high intensity linacs has made it necessary to perform simulations with of order 100 million particles. With the advent of massively parallel computers such simulations are now within reach. Parallel computers already make it possible, for example, to perform beam dynamics calculations with tens of millions of particles, requiring over 10 GByte of core memory, in just a few hours. Also, parallel computers are becoming easier to use thanks to the availability of mature, Fortran-like languages such as Connection Machine Fortran and High Performance Fortran. We will describe our experience developing a parallel version of PARMILA and the performance of the new code

  4. Beam dynamics simulations using a parallel version of PARMILA

    International Nuclear Information System (INIS)

    Ryne, Robert

    1996-01-01

    The computer code PARMILA has been the primary tool for the design of proton and ion linacs in the United States for nearly three decades. Previously it was sufficient to perform simulations with of order 10000 particles, but recently the need to perform high resolution halo studies for next-generation, high intensity linacs has made it necessary to perform simulations with of order 100 million particles. With the advent of massively parallel computers such simulations are now within reach. Parallel computers already make it possible, for example, to perform beam dynamics calculations with tens of millions of particles, requiring over 10 GByte of core memory, in just a few hours. Also, parallel computers are becoming easier to use thanks to the availability of mature, Fortran-like languages such as Connection Machine Fortran and High Performance Fortran. We will describe our experience developing a parallel version of PARMILA and the performance of the new code. (author)

  5. Molecular dynamics simulation of gold cluster growth during sputter deposition

    Energy Technology Data Exchange (ETDEWEB)

    Abraham, J. W., E-mail: abraham@theo-physik.uni-kiel.de; Bonitz, M., E-mail: bonitz@theo-physik.uni-kiel.de [Institut für Theoretische Physik und Astrophysik, Christian-Albrechts-Universität zu Kiel, Leibnizstraße 15, D-24098 Kiel (Germany); Strunskus, T.; Faupel, F. [Institut für Materialwissenschaft, Lehrstuhl für Materialverbunde, Christian-Albrechts-Universität zu Kiel, Kaiserstraße 2, D-24143 Kiel (Germany)

    2016-05-14

    We present a molecular dynamics simulation scheme that we apply to study the time evolution of the self-organized growth process of metal cluster assemblies formed by sputter-deposited gold atoms on a planar surface. The simulation model incorporates the characteristics of the plasma-assisted deposition process and allows for an investigation over a wide range of deposition parameters. It is used to obtain data for the cluster properties which can directly be compared with recently published experimental data for gold on polystyrene [M. Schwartzkopf et al., ACS Appl. Mater. Interfaces 7, 13547 (2015)]. While good agreement is found between the two, the simulations additionally provide valuable time-dependent real-space data of the surface morphology, some of whose details are hidden in the reciprocal-space scattering images that were used for the experimental analysis.

  6. Dynamic response function and large-amplitude dissipative collective motion

    International Nuclear Information System (INIS)

    Wu Xizhen; Zhuo Yizhong; Li Zhuxia; Sakata, Fumihiko.

    1993-05-01

    Aiming at exploring microscopic dynamics responsible for the dissipative large-amplitude collective motion, the dynamic response and correlation functions are introduced within the general theory of nuclear coupled-master equations. The theory is based on the microscopic theory of nuclear collective dynamics which has been developed within the time-dependent Hartree-Fock (TDHF) theory for disclosing complex structure of the TDHF-manifold. A systematic numerical method for calculating the dynamic response and correlation functions is proposed. By performing numerical calculation for a simple model Hamiltonian, it is pointed out that the dynamic response function gives an important information in understanding the large-amplitude dissipative collective motion which is described by an ensemble of trajectories within the TDHF-manifold. (author)

  7. Multiscale simulations of anisotropic particles combining molecular dynamics and Green's function reaction dynamics

    Science.gov (United States)

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

    2017-03-01

    The modeling of complex reaction-diffusion processes in, for instance, cellular biochemical networks or self-assembling soft matter can be tremendously sped up by employing a multiscale algorithm which combines the mesoscopic Green's Function Reaction Dynamics (GFRD) method with explicit stochastic Brownian, Langevin, or deterministic molecular dynamics to treat reactants at the microscopic scale [A. Vijaykumar, P. G. Bolhuis, and P. R. ten Wolde, J. Chem. Phys. 143, 214102 (2015)]. Here we extend this multiscale MD-GFRD approach to include the orientational dynamics that is crucial to describe the anisotropic interactions often prevalent in biomolecular systems. We present the novel algorithm focusing on Brownian dynamics only, although the methodology is generic. We illustrate the novel algorithm using a simple patchy particle model. After validation of the algorithm, we discuss its performance. The rotational Brownian dynamics MD-GFRD multiscale method will open up the possibility for large scale simulations of protein signalling networks.

  8. cellGPU: Massively parallel simulations of dynamic vertex models

    Science.gov (United States)

    Sussman, Daniel M.

    2017-10-01

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

  9. 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.

  10. Monte Carlo-based simulation of dynamic jaws tomotherapy

    Energy Technology Data Exchange (ETDEWEB)

    Sterpin, E.; Chen, Y.; Chen, Q.; Lu, W.; Mackie, T. R.; Vynckier, S. [Department of Molecular Imaging, Radiotherapy and Oncology, Universite Catholique de Louvain, 54 Avenue Hippocrate, 1200 Brussels, Belgium and Department of Medical Physics, University of Wisconsin-Madison, Madison, Wisconsin 53705 (United States); TomoTherapy Inc., 1240 Deming Way, Madison, Wisconsin 53717 (United States); 21 Century Oncology., 1240 D' onofrio, Madison, Wisconsin 53719 (United States); TomoTherapy Inc., 1240 Deming Way, Madison, Wisconsin 53717 and Department of Medical Physics, University of Wisconsin-Madison, Madison, Wisconsin 53705 (United States); Department of Radiotherapy and Oncology, Universite Catholique de Louvain, St-Luc University Hospital, 10 Avenue Hippocrate, 1200 Brussels (Belgium)

    2011-09-15

    Purpose: Original TomoTherapy systems may involve a trade-off between conformity and treatment speed, the user being limited to three slice widths (1.0, 2.5, and 5.0 cm). This could be overcome by allowing the jaws to define arbitrary fields, including very small slice widths (<1 cm), which are challenging for a beam model. The aim of this work was to incorporate the dynamic jaws feature into a Monte Carlo (MC) model called TomoPen, based on the MC code PENELOPE, previously validated for the original TomoTherapy system. Methods: To keep the general structure of TomoPen and its efficiency, the simulation strategy introduces several techniques: (1) weight modifiers to account for any jaw settings using only the 5 cm phase-space file; (2) a simplified MC based model called FastStatic to compute the modifiers faster than pure MC; (3) actual simulation of dynamic jaws. Weight modifiers computed with both FastStatic and pure MC were compared. Dynamic jaws simulations were compared with the convolution/superposition (C/S) of TomoTherapy in the ''cheese'' phantom for a plan with two targets longitudinally separated by a gap of 3 cm. Optimization was performed in two modes: asymmetric jaws-constant couch speed (''running start stop,'' RSS) and symmetric jaws-variable couch speed (''symmetric running start stop,'' SRSS). Measurements with EDR2 films were also performed for RSS for the formal validation of TomoPen with dynamic jaws. Results: Weight modifiers computed with FastStatic were equivalent to pure MC within statistical uncertainties (0.5% for three standard deviations). Excellent agreement was achieved between TomoPen and C/S for both asymmetric jaw opening/constant couch speed and symmetric jaw opening/variable couch speed, with deviations well within 2%/2 mm. For RSS procedure, agreement between C/S and measurements was within 2%/2 mm for 95% of the points and 3%/3 mm for 98% of the points, where dose is

  11. Monte Carlo-based simulation of dynamic jaws tomotherapy

    International Nuclear Information System (INIS)

    Sterpin, E.; Chen, Y.; Chen, Q.; Lu, W.; Mackie, T. R.; Vynckier, S.

    2011-01-01

    Purpose: Original TomoTherapy systems may involve a trade-off between conformity and treatment speed, the user being limited to three slice widths (1.0, 2.5, and 5.0 cm). This could be overcome by allowing the jaws to define arbitrary fields, including very small slice widths (<1 cm), which are challenging for a beam model. The aim of this work was to incorporate the dynamic jaws feature into a Monte Carlo (MC) model called TomoPen, based on the MC code PENELOPE, previously validated for the original TomoTherapy system. Methods: To keep the general structure of TomoPen and its efficiency, the simulation strategy introduces several techniques: (1) weight modifiers to account for any jaw settings using only the 5 cm phase-space file; (2) a simplified MC based model called FastStatic to compute the modifiers faster than pure MC; (3) actual simulation of dynamic jaws. Weight modifiers computed with both FastStatic and pure MC were compared. Dynamic jaws simulations were compared with the convolution/superposition (C/S) of TomoTherapy in the ''cheese'' phantom for a plan with two targets longitudinally separated by a gap of 3 cm. Optimization was performed in two modes: asymmetric jaws-constant couch speed (''running start stop,'' RSS) and symmetric jaws-variable couch speed (''symmetric running start stop,'' SRSS). Measurements with EDR2 films were also performed for RSS for the formal validation of TomoPen with dynamic jaws. Results: Weight modifiers computed with FastStatic were equivalent to pure MC within statistical uncertainties (0.5% for three standard deviations). Excellent agreement was achieved between TomoPen and C/S for both asymmetric jaw opening/constant couch speed and symmetric jaw opening/variable couch speed, with deviations well within 2%/2 mm. For RSS procedure, agreement between C/S and measurements was within 2%/2 mm for 95% of the points and 3%/3 mm for 98% of the points, where dose is greater than 30% of the prescription dose (gamma analysis

  12. New method of fast simulation for a hadron calorimeter response

    International Nuclear Information System (INIS)

    Kul'chitskij, Yu.; Sutiak, J.; Tokar, S.; Zenis, T.

    2003-01-01

    In this work we present the new method of a fast Monte-Carlo simulation of a hadron calorimeter response. It is based on the three-dimensional parameterization of the hadronic shower obtained from the ATLAS TILECAL test beam data and GEANT simulations. A new approach of including the longitudinal fluctuations of hadronic shower is described. The obtained results of the fast simulation are in good agreement with the TILECAL experimental data

  13. New Simulation Models for Addressing Like X–Aircraft Responses ...

    African Journals Online (AJOL)

    New Simulation Models for Addressing Like X–Aircraft Responses. AS Mohammed, SO Abdulkareem. Abstract. The original Monte Carlo model was previously modified for use in simulating data that conform to certain resource flow constraints. Recent encounters in communication and controls render these data absolute ...

  14. Thermal dynamic simulation of wall for building energy efficiency under varied climate environment

    Science.gov (United States)

    Wang, Xuejin; Zhang, Yujin; Hong, Jing

    2017-08-01

    Aiming at different kind of walls in five cities of different zoning for thermal design, using thermal instantaneous response factors method, the author develops software to calculation air conditioning cooling load temperature, thermal response factors, and periodic response factors. On the basis of the data, the author gives the net work analysis about the influence of dynamic thermal of wall on air-conditioning load and thermal environment in building of different zoning for thermal design regional, and put forward the strategy how to design thermal insulation and heat preservation wall base on dynamic thermal characteristic of wall under different zoning for thermal design regional. And then provide the theory basis and the technical references for the further study on the heat preservation with the insulation are in the service of energy saving wall design. All-year thermal dynamic load simulating and energy consumption analysis for new energy-saving building is very important in building environment. This software will provide the referable scientific foundation for all-year new thermal dynamic load simulation, energy consumption analysis, building environment systems control, carrying through farther research on thermal particularity and general particularity evaluation for new energy -saving walls building. Based on which, we will not only expediently design system of building energy, but also analyze building energy consumption and carry through scientific energy management. The study will provide the referable scientific foundation for carrying through farther research on thermal particularity and general particularity evaluation for new energy saving walls building.

  15. Molecular dynamics simulation for PBR pebble tracking simulation via a random walk approach using Monte Carlo simulation.

    Science.gov (United States)

    Lee, Kyoung O; Holmes, Thomas W; Calderon, Adan F; Gardner, Robin P

    2012-05-01

    Using a Monte Carlo (MC) simulation, random walks were used for pebble tracking in a two-dimensional geometry in the presence of a biased gravity field. We investigated the effect of viscosity damping in the presence of random Gaussian fluctuations. The particle tracks were generated by Molecular Dynamics (MD) simulation for a Pebble Bed Reactor. The MD simulations were conducted in the interaction of noncohesive Hertz-Mindlin theory where the random walk MC simulation has a correlation with the MD simulation. This treatment can easily be extended to include the generation of transient gamma-ray spectra from a single pebble that contains a radioactive tracer. Then the inverse analysis thereof could be made to determine the uncertainty of the realistic measurement of transient positions of that pebble by any given radiation detection system designed for that purpose. Copyright © 2011 Elsevier Ltd. All rights reserved.

  16. Stabilities and Dynamics of Protein Folding Nuclei by Molecular Dynamics Simulation

    Science.gov (United States)

    Song, Yong-Shun; Zhou, Xin; Zheng, Wei-Mou; Wang, Yan-Ting

    2017-07-01

    To understand how the stabilities of key nuclei fragments affect protein folding dynamics, we simulate by molecular dynamics (MD) simulation in aqueous solution four fragments cut out of a protein G, including one α-helix (seqB: KVFKQYAN), two β-turns (seqA: LNGKTLKG and seqC: YDDATKTF), and one β-strand (seqD: DGEWTYDD). The Markov State Model clustering method combined with the coarse-grained conformation letters method are employed to analyze the data sampled from 2-μs equilibrium MD simulation trajectories. We find that seqA and seqB have more stable structures than their native structures which become metastable when cut out of the protein structure. As expected, seqD alone is flexible and does not have a stable structure. Throughout our simulations, the native structure of seqC is stable but cannot be reached if starting from a structure other than the native one, implying a funnel-shape free energy landscape of seqC in aqueous solution. All the above results suggest that different nuclei have different formation dynamics during protein folding, which may have a major contribution to the hierarchy of protein folding dynamics. Supported by the National Basic Research Program of China under Grant No. 2013CB932804, the National Natural Science Foundation of China under Grant No. 11421063, and the CAS Biophysics Interdisciplinary Innovation Team Project

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

    NARCIS (Netherlands)

    JUFFER, AH; BERENDSEN, HJC

    1993-01-01

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

  18. Molecular dynamics simulation of the formation, structure, and dynamics of small phospholipid vesicles

    NARCIS (Netherlands)

    Marrink, SJ; Mark, AE

    2003-01-01

    Here, we use coarse grained molecular dynamics (MD) simulations to study the spontaneous aggregation of dipalmitoylphosphatidylcholine (DPPC) lipids into small unilamellar vesicles. We show that the aggregation process occurs on a nanosecond time scale, with bicelles and cuplike vesicles formed at

  19. Reaction Ensemble Molecular Dynamics: Direct Simulation of the Dynamic Equilibrium Properties of Chemically Reacting Mixtures

    Czech Academy of Sciences Publication Activity Database

    Brennan, J.K.; Lísal, Martin; Gubbins, K.E.; Rice, B.M.

    2004-01-01

    Roč. 70, č. 6 (2004), 0611031-0611034 ISSN 1063-651X R&D Projects: GA ČR GA203/03/1588 Grant - others:NSF(US) CTS-0211792 Institutional research plan: CEZ:AV0Z4072921 Keywords : reacting systems * simulation * molecular dynamics Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.352, year: 2004

  20. Simulation of Operators' Response in Emergencies

    DEFF Research Database (Denmark)

    Rasmussen, Jens

    1986-01-01

    significants for a probabilistic risk analysis, and to only skill and rule based performance, i.e., to responses in the early phase of an accident. The model is based on Brunswik's lens model, a model of the normal task repertoire, and on a taxonomy of human errors. To bring the model in perspective, a review...... of the state of the art of cognitive models of human behaviour is included....

  1. Aspects of simulating the dynamic compaction of a granular ceramic

    International Nuclear Information System (INIS)

    Borg, John P; Vogler, Tracy J

    2009-01-01

    Mesoscale hydrodynamic calculations have been conducted in order to gain further insight into the dynamic compaction characteristics of granular ceramics. With a mesoscale approach each individual grain, as well as the porosity, is modeled explicitly; the bulk behavior of the porous material can be resolved as a result. From these calculations bulk material characteristics such as shock speed, stress and density have been obtained and compared with experimental results. A parametric study has been conducted in order to explore the variation and sensitivity of the computationally derived dynamic response characteristics to micro-scale material properties such as Poisson's ratio, dynamic yield and tensile failure strength; macro-scale parameters such as volume fraction, particle morphology and size distribution were explored as well. The results indicate that the baseline bulk Hugoniot response under-predicts the experimentally measured response. These results are sensitive to the volume fraction, dynamic yield strength and particle arrangement, somewhat sensitive to failure strength and insensitive to the micro-scale Hugoniot and grain morphology. A discussion as to the shortcomings in the mesoscale modeling technique, as well as future considerations, is included

  2. 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.

  3. A Numerical Approach for Hybrid Simulation of Power System Dynamics Considering Extreme Icing Events

    DEFF Research Database (Denmark)

    Chen, Lizheng; Zhang, Hengxu; Wu, Qiuwei

    2017-01-01

    numerical simulation scheme integrating icing weather events with power system dynamics is proposed to extend power system numerical simulation. A technique is developed to efficiently simulate the interaction of slow dynamics of weather events and fast dynamics of power systems. An extended package for PSS...

  4. Model-based analysis of postprandial glycemic response dynamics for different types of food

    Directory of Open Access Journals (Sweden)

    Yvonne J. Rozendaal

    2018-06-01

    Full Text Available Summary: Background & aims: Knowledge of postprandial glycemic response (PPGR dynamics is important in nutrition management and diabetes research, care and (selfmanagement. In daily life, food intake is the most important factor influencing the occurrence of hyperglycemia. However, the large variability in PPGR dynamics to different types of food is inadequately predicted by existing glycemic measures. The objective of this study was therefore to quantitatively describe PPGR dynamics using a systems approach. Methods: Postprandial glucose and insulin data were collected from literature for many different food products and mixed meals. The predictive value of existing measures, such as the Glycemic Index, was evaluated. A physiology-based dynamic model was used to reconstruct the full postprandial response profiles of both glucose and insulin simultaneously. Results: We collected a large range of postprandial glucose and insulin dynamics for 53 common food products and mixed meals. Currently available glycemic measures were found to be inadequate to describe the heterogeneity in postprandial dynamics. By estimating model parameters from glucose and insulin data, the physiology-based dynamic model accurately describes the measured data whilst adhering to physiological constraints. Conclusions: The physiology-based dynamic model provides a systematic framework to analyze postprandial glucose and insulin profiles. By changing parameter values the model can be adjusted to simulate impaired glucose tolerance and insulin resistance. Keywords: Postprandial glycemic response, Physiology-based dynamic model, Food intake, Computational modeling, Glucose, Insulin

  5. Concurrent Probabilistic Simulation of High Temperature Composite Structural Response

    Science.gov (United States)

    Abdi, Frank

    1996-01-01

    A computational structural/material analysis and design tool which would meet industry's future demand for expedience and reduced cost is presented. This unique software 'GENOA' is dedicated to parallel and high speed analysis to perform probabilistic evaluation of high temperature composite response of aerospace systems. The development is based on detailed integration and modification of diverse fields of specialized analysis techniques and mathematical models to combine their latest innovative capabilities into a commercially viable software package. The technique is specifically designed to exploit the availability of processors to perform computationally intense probabilistic analysis assessing uncertainties in structural reliability analysis and composite micromechanics. The primary objectives which were achieved in performing the development were: (1) Utilization of the power of parallel processing and static/dynamic load balancing optimization to make the complex simulation of structure, material and processing of high temperature composite affordable; (2) Computational integration and synchronization of probabilistic mathematics, structural/material mechanics and parallel computing; (3) Implementation of an innovative multi-level domain decomposition technique to identify the inherent parallelism, and increasing convergence rates through high- and low-level processor assignment; (4) Creating the framework for Portable Paralleled architecture for the machine independent Multi Instruction Multi Data, (MIMD), Single Instruction Multi Data (SIMD), hybrid and distributed workstation type of computers; and (5) Market evaluation. The results of Phase-2 effort provides a good basis for continuation and warrants Phase-3 government, and industry partnership.

  6. Simulation of soil response to acidic deposition scenarios in Europe

    International Nuclear Information System (INIS)

    Vries, W. de; Reinds, G.J.; Posch, M.; Kaemaera, J.

    1994-01-01

    The chemical response of European forest soils to three emission-deposition scenarios for the year 1960-2050, i.e. official energy pathways (OEP), current reduction plans (CRP) and maximum feasible reductions (MFR), was evaluated with the SMART model (Simulation Model for Acidification's Regional Trends). Calculations were made for coniferous and deciduous forests on 80 soil types occurring on the FAO soil map of Europe, using a gradient of 1.0 degree C longitude x 0.5 degree latitude. Results indicated that the area with nitrogen saturated soils, i.e. soils with elevated NO 3 concentrations (>0.02 mol c m -3 ) will increase in the future for all scenarios, even for the MFR scenario. The area with acidified soils, with a high Al concentration (> 0.2 mol c m -3 ) and Al/BC ratio (>1 mol -1 ) and a low pH ( 3 and Al concentrations mainly occurred in western, central and eastern Europe. Uncertainties in the initial values of C/N ratios and base saturation, and in the description of N dynamics in the SMART model had the largest impact on the temporal development of forested areas exceeding critical parameter values. Despite uncertainties involved, predicted general trends are plausible and reliable. 61 refs., 11 figs., 10 tabs

  7. Large-signal, dynamic simulation of the slowpoke-3 nuclear heating reactor

    International Nuclear Information System (INIS)

    Tseng, C.M.; Lepp, R.M.

    1983-07-01

    A 2 MWt nuclear reactor, called SLOWPOKE-3, is being developed at the Chalk River Nuclear Laboratories (CRNL). This reactor, which is cooled by natural circulation, is designed to produce hot water for commercial space heating and perhaps generate some electricity in remote locations where the costs of alternate forms of energy are high. A large-signal, dynamic simulation of this reactor, without closed-loop control, was developed and implemented on a hybrid computer, using the basic equations of conservation of mass, energy and momentum. The natural circulation of downcomer flow in the pool was simulated using a special filter, capable of modelling various flow conditions. The simulation was then used to study the intermediate and long-term transient response of SLOWPOKE-3 to large disturbances, such as loss of heat sink, loss of regulation, daily load following, and overcooling of the reactor coolant. Results of the simulation show that none of these disturbances produce hazardous transients

  8. Dynamic response of single hexagonal LMFBR core subassembly wrappers

    Energy Technology Data Exchange (ETDEWEB)

    Ash, J. E.; Marciniak, T. J.; (Argonne National Lab., IL (United States))

    1977-07-01

    To analyze the dynamic structural response of the LMFBR core subassembly hexagonal wrappers to postulated local energy releases and the sensitivity of the response to variations in both the pressure loading and the material properties of the stainless steel, a finite-element computer code STRAW has been developed. A series of experiments was performed to study the effects of variations in material properties. The amount of coldworking to which the Type 316 stainless steel is subjected has a strong influence upon the ductility and the elastic yield point. The usual fabrication process produced a nominally 20% coldworking with a yield point of about 680 MPa. By designing a special set of dies for the drawing process, a very low ductility hexcan was produced for which the yield point was raised to 820 MPa. Conversely, the yield point was lowered to 170 MPa by a solution annealing process producing a highly ductile test hexcan. A metallurgical study was conducted to find a representative brittle simulant material for the irradiated end-of-life steel properties. An aging treatment for Type 446 stainless steel was developed which reproduced the expected tensile-flow behavior of the in-pile subassembly. Further study is underway to investigate the fracture properties of the simulant material. The pressure pulses were generated by the controlled expansion of high-pressure detonation poducts from low-density explosives detonated inside a vented steel cannister. The orifice configuration of the cannister and the charge mixture ratio were designed to produce two specified pulse shapes. A charge containing 37,7 g PETN mixed with 35 wt % inert, hollow-glass microballoons developed a pressure pulse peak of 9.5 MPa at 1.0 ms. Increasing the PETN to 41 g resulted in a 14.6 MPa peak pressure, and increasing the explosive concentration to 90 wt % in the mixture increased the burning rate and the pulse risetime, so that the peak occurred at 0.6 ms.

  9. Parachute-Payload System Flight Dynamics and Trajectory Simulation

    Directory of Open Access Journals (Sweden)

    Giorgio Guglieri

    2012-01-01

    Full Text Available The work traces a general procedure for the design of a flight simulation tool still representative of the major flight physics of a parachute-payload system along decelerated trajectories. An example of limited complexity simulation models for a payload decelerated by one or more parachutes is given, including details and implementation features usually omitted as the focus of the research in this field is typically on the investigation of mission design issues, rather than addressing general implementation guidelines for the development of a reconfigurable simulation tool. The dynamics of the system are modeled through a simple multibody model that represents the expected behavior of an entry vehicle during the terminal deceleration phase. The simulators are designed according to a comprehensive vision that enforces the simplification of the coupling mechanism between the payload and the parachute, with an adequate level of physical insight still available. The results presented for a realistic case study define the sensitivity of the simulation outputs to the functional complexity of the mathematical model. Far from being an absolute address for the software designer, this paper tries to contribute to the area of interest with some technical considerations and clarifications.

  10. Towards realistic molecular dynamics simulations of grain boundary mobility

    International Nuclear Information System (INIS)

    Zhou, J.; Mohles, V.

    2011-01-01

    In order to investigate grain boundary migration by molecular dynamics (MD) simulations a new approach involving a crystal orientation-dependent driving force has been developed by imposing an appropriate driving force on grain boundary atoms and enlarging the effective range of driving force. The new approach has been validated by the work of the driving force associated with the motion of grain boundaries. With the new approach the relation between boundary migration velocity and driving force is found to be nonlinear, as was expected from rate theory for large driving forces applied in MD simulations. By evaluating grain boundary mobility nonlinearly for a set of symmetrical tilt boundaries in aluminum at high temperature, high-angle grain boundaries were shown to move much faster than low-angle grain boundaries. This agrees well with experimental findings for recrystallization and grain growth. In comparison with the available data the simulated mobility of a 38.21 o Σ7 boundary was found to be significantly lower than other MD simulation results and comparable with the experimental values. Furthermore, the average volume involved during atomic jumps for boundary migration is determined in MD simulations for the first time. The large magnitude of the volume indicates that grain boundary migration is accomplished by the correlated motion of atom groups.

  11. Dynamic simulation of motion effects in IMAT lung SBRT.

    Science.gov (United States)

    Zou, Wei; Yin, Lingshu; Shen, Jiajian; Corradetti, Michael N; Kirk, Maura; Munbodh, Reshma; Fang, Penny; Jabbour, Salma K; Simone, Charles B; Yue, Ning J; Rengan, Ramesh; Teo, Boon-Keng Kevin

    2014-11-01

    Intensity modulated arc therapy (IMAT) has been widely adopted for Stereotactic Body Radiotherapy (SBRT) for lung cancer. While treatment dose is optimized and calculated on a static Computed Tomography (CT) image, the effect of the interplay between the target and linac multi-leaf collimator (MLC) motion is not well described and may result in deviations between delivered and planned dose. In this study, we investigated the dosimetric consequences of the inter-play effect on target and organs at risk (OAR) by simulating dynamic dose delivery using dynamic CT datasets. Fifteen stage I non-small cell lung cancer (NSCLC) patients with greater than 10 mm tumor motion treated with SBRT in 4 fractions to a dose of 50 Gy were retrospectively analyzed for this study. Each IMAT plan was initially optimized using two arcs. Simulated dynamic delivery was performed by associating the MLC leaf position, gantry angle and delivered beam monitor units (MUs) for each control point with different respiratory phases of the 4D-CT using machine delivery log files containing time stamps of the control points. Dose maps associated with each phase of the 4D-CT dose were calculated in the treatment planning system and accumulated using deformable image registration onto the exhale phase of the 4D-CT. The original IMAT plans were recalculated on the exhale phase of the CT for comparison with the dynamic simulation. The dose coverage of the PTV showed negligible variation between the static and dynamic simulation. There was less than 1.5% difference in PTV V95% and V90%. The average inter-fraction and cumulative dosimetric effects among all the patients were less than 0.5% for PTV V95% and V90% coverage and 0.8 Gy for the OARs. However, in patients where target is close to the organs, large variations were observed on great vessels and bronchus for as much as 4.9 Gy and 7.8 Gy. Limited variation in target dose coverage and OAR constraints were seen for each SBRT fraction as well as over all

  12. An iterative method for hydrodynamic interactions in Brownian dynamics simulations of polymer dynamics

    Science.gov (United States)

    Miao, Linling; Young, Charles D.; Sing, Charles E.

    2017-07-01

    Brownian Dynamics (BD) simulations are a standard tool for understanding the dynamics of polymers in and out of equilibrium. Quantitative comparison can be made to rheological measurements of dilute polymer solutions, as well as direct visual observations of fluorescently labeled DNA. The primary computational challenge with BD is the expensive calculation of hydrodynamic interactions (HI), which are necessary to capture physically realistic dynamics. The full HI calculation, performed via a Cholesky decomposition every time step, scales with the length of the polymer as O(N3). This limits the calculation to a few hundred simulated particles. A number of approximations in the literature can lower this scaling to O(N2 - N2.25), and explicit solvent methods scale as O(N); however both incur a significant constant per-time step computational cost. Despite this progress, there remains a need for new or alternative methods of calculating hydrodynamic interactions; large polymer chains or semidilute polymer solutions remain computationally expensive. In this paper, we introduce an alternative method for calculating approximate hydrodynamic interactions. Our method relies on an iterative scheme to establish self-consistency between a hydrodynamic matrix that is averaged over simulation and the hydrodynamic matrix used to run the simulation. Comparison to standard BD simulation and polymer theory results demonstrates that this method quantitatively captures both equilibrium and steady-state dynamics after only a few iterations. The use of an averaged hydrodynamic matrix allows the computationally expensive Brownian noise calculation to be performed infrequently, so that it is no longer the bottleneck of the simulation calculations. We also investigate limitations of this conformational averaging approach in ring polymers.

  13. 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.

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

    Directory of Open Access Journals (Sweden)

    Yunpeng Xiao

    2012-01-01

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

  15. Soil erosion dynamics response to landscape pattern

    NARCIS (Netherlands)

    Ouyang, W.; Skidmore, A.K.; Hao, F.; Wang, T.

    2010-01-01

    Simulating soil erosion variation with a temporal land use database reveals long-term fluctuations in landscape patterns, as well as priority needs for soil erosion conservation. The application of a multi-year land use database in support of a Soil Water Assessment Tool (SWAT) led to an accurate

  16. Molecular dynamics simulations suggest ligand's binding to nicotinamidase/pyrazinamidase.

    Science.gov (United States)

    Zhang, Ji-Long; Zheng, Qing-Chuan; Li, Zheng-Qiang; Zhang, Hong-Xing

    2012-01-01

    The research on the binding process of ligand to pyrazinamidase (PncA) is crucial for elucidating the inherent relationship between resistance of Mycobacterium tuberculosis and PncA's activity. In the present study, molecular dynamics (MD) simulation methods were performed to investigate the unbinding process of nicotinamide (NAM) from two PncA enzymes, which is the reverse of the corresponding binding process. The calculated potential of mean force (PMF) based on the steered molecular dynamics (SMD) simulations sheds light on an optimal binding/unbinding pathway of the ligand. The comparative analyses between two PncAs clearly exhibit the consistency of the binding/unbinding pathway in the two enzymes, implying the universality of the pathway in all kinds of PncAs. Several important residues dominating the pathway were also determined by the calculation of interaction energies. The structural change of the proteins induced by NAM's unbinding or binding shows the great extent interior motion in some homologous region adjacent to the active sites of the two PncAs. The structure comparison substantiates that this region should be very important for the ligand's binding in all PncAs. Additionally, MD simulations also show that the coordination position of the ligand is displaced by one water molecule in the unliganded enzymes. These results could provide the more penetrating understanding of drug resistance of M. tuberculosis and be helpful for the development of new antituberculosis drugs.

  17. Molecular dynamics simulations suggest ligand's binding to nicotinamidase/pyrazinamidase.

    Directory of Open Access Journals (Sweden)

    Ji-Long Zhang

    Full Text Available The research on the binding process of ligand to pyrazinamidase (PncA is crucial for elucidating the inherent relationship between resistance of Mycobacterium tuberculosis and PncA's activity. In the present study, molecular dynamics (MD simulation methods were performed to investigate the unbinding process of nicotinamide (NAM from two PncA enzymes, which is the reverse of the corresponding binding process. The calculated potential of mean force (PMF based on the steered molecular dynamics (SMD simulations sheds light on an optimal binding/unbinding pathway of the ligand. The comparative analyses between two PncAs clearly exhibit the consistency of the binding/unbinding pathway in the two enzymes, implying the universality of the pathway in all kinds of PncAs. Several important residues dominating the pathway were also determined by the calculation of interaction energies. The structural change of the proteins induced by NAM's unbinding or binding shows the great extent interior motion in some homologous region adjacent to the active sites of the two PncAs. The structure comparison substantiates that this region should be very important for the ligand's binding in all PncAs. Additionally, MD simulations also show that the coordination position of the ligand is displaced by one water molecule in the unliganded enzymes. These results could provide the more penetrating understanding of drug resistance of M. tuberculosis and be helpful for the development of new antituberculosis drugs.

  18. 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.

  19. Dynamic Simulation of Human Gait Model With Predictive Capability.

    Science.gov (United States)

    Sun, Jinming; Wu, Shaoli; Voglewede, Philip A

    2018-03-01

    In this paper, it is proposed that the central nervous system (CNS) controls human gait using a predictive control approach in conjunction with classical feedback control instead of exclusive classical feedback control theory that controls based on past error. To validate this proposition, a dynamic model of human gait is developed using a novel predictive approach to investigate the principles of the CNS. The model developed includes two parts: a plant model that represents the dynamics of human gait and a controller that represents the CNS. The plant model is a seven-segment, six-joint model that has nine degrees-of-freedom (DOF). The plant model is validated using data collected from able-bodied human subjects. The proposed controller utilizes model predictive control (MPC). MPC uses an internal model to predict the output in advance, compare the predicted output to the reference, and optimize the control input so that the predicted error is minimal. To decrease the complexity of the model, two joints are controlled using a proportional-derivative (PD) controller. The developed predictive human gait model is validated by simulating able-bodied human gait. The simulation results show that the developed model is able to simulate the kinematic output close to experimental data.

  20. Molecular Dynamics Simulation of Binary Fluid in a Nanochannel

    International Nuclear Information System (INIS)

    Mullick, Shanta; Ahluwalia, P. K.; Pathania, Y.

    2011-01-01

    This paper presents the results from a molecular dynamics simulation of binary fluid (mixture of argon and krypton) in the nanochannel flow. The computational software LAMMPS is used for carrying out the molecular dynamics simulations. Binary fluids of argon and krypton with varying concentration of atom species were taken for two densities 0.65 and 0.45. The fluid flow takes place between two parallel plates and is bounded by horizontal walls in one direction and periodic boundary conditions are imposed in the other two directions. To drive the flow, a constant force is applied in one direction. Each fluid atom interacts with other fluid atoms and wall atoms through Week-Chandler-Anderson (WCA) potential. The velocity profile has been looked at for three nanochannel widths i.e for 12σ, 14σ and 16σ and also for the different concentration of two species. The velocity profile of the binary fluid predicted by the simulations agrees with the quadratic shape of the analytical solution of a Poiseuille flow in continuum theory.

  1. Huge-scale molecular dynamics simulation of multibubble nuclei

    KAUST Repository

    Watanabe, Hiroshi

    2013-12-01

    We have developed molecular dynamics codes for a short-range interaction potential that adopt both the flat-MPI and MPI/OpenMP hybrid parallelizations on the basis of a full domain decomposition strategy. Benchmark simulations involving up to 38.4 billion Lennard-Jones particles were performed on Fujitsu PRIMEHPC FX10, consisting of 4800 SPARC64 IXfx 1.848 GHz processors, at the Information Technology Center of the University of Tokyo, and a performance of 193 teraflops was achieved, which corresponds to a 17.0% execution efficiency. Cavitation processes were also simulated on PRIMEHPC FX10 and SGI Altix ICE 8400EX at the Institute of Solid State Physics of the University of Tokyo, which involved 1.45 billion and 22.9 million particles, respectively. Ostwald-like ripening was observed after the multibubble nuclei. Our results demonstrate that direct simulations of multiscale phenomena involving phase transitions from the atomic scale are possible and that the molecular dynamics method is a promising method that can be applied to petascale computers. © 2013 Elsevier B.V. All rights reserved.

  2. 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.

  3. High-speed LWR transients simulation for optimizing emergency response

    International Nuclear Information System (INIS)

    Wulff, W.; Cheng, H.S.; Lekach, S.V.; Mallen, A.N.; Stritar, A.

    1984-01-01

    The purpose of computer-assisted emergency response in nuclear power plants, and the requirements for achieving such a response, are presented. An important requirement is the attainment of realistic high-speed plant simulations at the reactor site. Currently pursued development programs for plant simulations are reviewed. Five modeling principles are established and a criterion is presented for selecting numerical procedures and efficient computer hardware to achieve high-speed simulations. A newly developed technology for high-speed power plant simulation is described and results are presented. It is shown that simulation speeds ten times greater than real-time process-speeds are possible, and that plant instrumentation can be made part of the computational loop in a small, on-site minicomputer. Additional technical issues are presented which must still be resolved before the newly developed technology can be implemented in a nuclear power plant

  4. Dynamic Response Analysis of Microflow Electrochemical Sensors with Two Types of Elastic Membrane

    Directory of Open Access Journals (Sweden)

    Qiuzhan Zhou

    2016-05-01

    Full Text Available The Molecular Electric Transducer (MET, widely applied for vibration measurement, has excellent sensitivity and dynamic response at low frequencies. The elastic membrane in the MET is a significant factor with an obvious effect on the performance of the MET in the low frequency domain and is the focus of this paper. In simulation experiments, the elastic membrane and the reaction cavity of the MET were analysed in a model based on the multiphysics finite element method. Meanwhile, the effects caused by the elastic membrane elements are verified in this paper. With the numerical simulation and practical experiments, a suitable elastic membrane can be designed for different cavity structures. Thus, the MET can exhibit the best dynamic response characteristics to measure the vibration signals. With the new method presented in this paper, it is possible to develop and optimize the characteristics of the MET effectively, and the dynamic characteristics of the MET can be improved in a thorough and systematic manner.

  5. Dynamics of a viral infection model with delayed CTL response and immune circadian rhythm

    International Nuclear Information System (INIS)

    Bai Zhenguo; Zhou Yicang

    2012-01-01

    This paper studies the global dynamics of a viral infection model that takes into account circadian rhythm and time delay in the CTL response. It is shown that the basic reproduction numbers, R 0 and R 1 , determine the outcome of viral infection. Numerical simulations demonstrate that the changes in the amplitude of lytic component can generate a variety of dynamical patterns, ranging from simple daily oscillation to multi-day dynamics and eventually chaos, whereas time delay can alter the period of oscillation for the larger level of periodic forcing. These results can help to explain the viral oscillation behaviors, which were observed in chronic HBV and HCV infection patients.

  6. Application of dynamic response analysis to JET heat pulse data

    International Nuclear Information System (INIS)

    Griguoli, A.; Sips, A.C.C.

    1993-09-01

    The plasma dynamic response can be used to study transport processes in a tokamak plasma. A method has been developed for the application of dynamic response analysis to study perturbations away from the plasma equilibrium. In this report perturbations on the electron temperature following a sawtooth collapse in the center of the plasma are considered. The method has been used to find mathematical description of a series of heat pulses at the Joint European Torus project (JET). From the plasma dynamic response, the time constants which characterise the heat pulse are obtained. These time constants are compared to the transport coefficients found in previous analysis of the JET heat pulse data. Various methods are discussed for applying dynamic response analysis to JET heat pulse data. (author)

  7. 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

  8. Dynamic response analysis of the PSE torus

    International Nuclear Information System (INIS)

    Arthur, D.F.

    1977-01-01

    The paper describes a structural dynamic analysis of the 1 / 5 -scale BWR toroidal wetwell. The subscale toroidal wetwell is part of the Pressure Suppression Experiment Facility at Lawrence Livermore Laboratory. The analysis objective is to show that experimental structural loads measured by load cells in the wetwell supports are consistent with the internal hydrodynamic forcing function measured by pressure transducers. Finite element analysis of the wetwell indicates that the load and pressure measurements are consistent

  9. Dynamic Multiaxial Response of a Hot-Pressed Aluminum Nitride

    Science.gov (United States)

    2012-01-05

    Hutchinson, Adv. Appl . Mech. 29 (1992). [34] H. Ming-Yuan, J.W. Hutchinson, Int. J. Solids Struct. 25 (1989) 1053. [35] J. Salem , L. Ghosn, Int. J...Dynamic Multiaxial Response of a Hot- Pressed Aluminum Nitride by Guangli Hu, C. Q. Chen, K. T. Ramesh, and J. W. McCauley ARL-RP-0487...Laboratory Aberdeen Proving Ground, MD 21005-5066 ARL-RP-0487 June 2014 Dynamic Multiaxial Response of a Hot- Pressed Aluminum Nitride

  10. Computer simulation of population dynamics inside the urban environment

    Science.gov (United States)

    Andreev, A. S.; Inovenkov, I. N.; Echkina, E. Yu.; Nefedov, V. V.; Ponomarenko, L. S.; Tikhomirov, V. V.

    2017-12-01

    In this paper using a mathematical model of the so-called “space-dynamic” approach we investigate the problem of development and temporal dynamics of different urban population groups. For simplicity we consider an interaction of only two population groups inside a single urban area with axial symmetry. This problem can be described qualitatively by a system of two non-stationary nonlinear differential equations of the diffusion type with boundary conditions of the third type. The results of numerical simulations show that with a suitable choice of the diffusion coefficients and interaction functions between different population groups we can receive different scenarios of population dynamics: from complete displacement of one population group by another (originally more “aggressive”) to the “peaceful” situation of co-existence of them together.

  11. Phase portrait methods for verifying fluid dynamic simulations

    Energy Technology Data Exchange (ETDEWEB)

    Stewart, H.B.

    1989-01-01

    As computing resources become more powerful and accessible, engineers more frequently face the difficult and challenging engineering problem of accurately simulating nonlinear dynamic phenomena. Although mathematical models are usually available, in the form of initial value problems for differential equations, the behavior of the solutions of nonlinear models is often poorly understood. A notable example is fluid dynamics: while the Navier-Stokes equations are believed to correctly describe turbulent flow, no exact mathematical solution of these equations in the turbulent regime is known. Differential equations can of course be solved numerically, but how are we to assess numerical solutions of complex phenomena without some understanding of the mathematical problem and its solutions to guide us

  12. Dynamic Monte Carlo simulations of radiatively accelerated GRB fireballs

    Science.gov (United States)

    Chhotray, Atul; Lazzati, Davide

    2018-05-01

    We present a novel Dynamic Monte Carlo code (DynaMo code) that self-consistently simulates the Compton-scattering-driven dynamic evolution of a plasma. We use the DynaMo code to investigate the time-dependent expansion and acceleration of dissipationless gamma-ray burst fireballs by varying their initial opacities and baryonic content. We study the opacity and energy density evolution of an initially optically thick, radiation-dominated fireball across its entire phase space - in particular during the Rph matter-dominated fireballs due to Thomson scattering. We quantify the new phases by providing analytical expressions of Lorentz factor evolution, which will be useful for deriving jet parameters.

  13. Molecular dynamics simulations of cluster fission and fusion processes

    DEFF Research Database (Denmark)

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

    2004-01-01

    Results of molecular dynamics simulations of fission reactions Na_10^2+ --> Na_7^+ +Na_3^+ and Na_18^2+ --> 2Na_9^+ are presented. The dependence of the fission barriers on the isomer structure of the parent cluster is analyzed. It is demonstrated that the energy necessary for removing homothetic...... separation of the daughter fragments begins and/or forming a "neck" between the separating fragments. A novel algorithm for modeling the cluster growth process is described. This approach is based on dynamic search for the most stable cluster isomers and allows one to find the optimized cluster geometries...... groups of atoms from the parent cluster is largely independent of the isomer form of the parent cluster. The importance of rearrangement of the cluster structure during the fission process is elucidated. This rearrangement may include transition to another isomer state of the parent cluster before actual...

  14. 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.

  15. Modelization and numerical simulation of atmospheric aerosols dynamics

    International Nuclear Information System (INIS)

    Debry, Edouard

    2004-01-01

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

  16. Molecular dynamics simulations of glycerol glass-forming liquid

    International Nuclear Information System (INIS)

    Blieck, J.; Affouard, F.; Bordat, P.; Lerbret, A.; Descamps, M.

    2005-01-01

    Structural and dynamical properties of liquid glycerol have been investigated by Molecular Dynamics simulations. An improved model based on a slight reparametrisation of the all-atoms AMBER force field used in [R. Chelli, P. Procacci, G. Cardini, R.G.D. Valle, S. Califano, Phys. Chem. Chem. Phys. 1 (1999) 871] is presented. The structure remains satisfactory, qualitatively similar to that obtained from the original model. This new model is also found to reproduce significantly better the diffusion coefficient and the correlations times as they can be deduced from neutron spin echo (NSE) experiments. Structural heterogeneities revealed as a pre-peak of the static structure factor S(Q) close to Q ∼ 0.6 A -1 are observed. Our results are also found compatible with predictions of the Mode Coupling Theory

  17. Enhancing protein adsorption simulations by using accelerated molecular dynamics.

    Directory of Open Access Journals (Sweden)

    Christian Mücksch

    Full Text Available The atomistic modeling of protein adsorption on surfaces is hampered by the different time scales of the simulation ([Formula: see text][Formula: see text]s and experiment (up to hours, and the accordingly different 'final' adsorption conformations. We provide evidence that the method of accelerated molecular dynamics is an efficient tool to obtain equilibrated adsorption states. As a model system we study the adsorption of the protein BMP-2 on graphite in an explicit salt water environment. We demonstrate that due to the considerably improved sampling of conformational space, accelerated molecular dynamics allows to observe the complete unfolding and spreading of the protein on the hydrophobic graphite surface. This result is in agreement with the general finding of protein denaturation upon contact with hydrophobic surfaces.

  18. Cost of QCD simulations with nf = 2 dynamical Wilson fermions

    International Nuclear Information System (INIS)

    Lippert, Th.

    2002-01-01

    Cost estimates for simulations of full QCD with n f = 2 Wilson fermions by hybrid Monte Carlo are presented. The extrapolations are based on the average number of iterations, N it , of the iterative solver within the fermionic part of the HMC molecular dynamics, which is closely related to the minimal eigenvalue of M † M. The cost formula is determined as a product of the scaling functions of iterative solver and integrated autocorrelation time of 1/N it as function of the inverse lattice pseudoscalar mass. Timings by SESAM/TχL allow to fix the pre-factor. It is demonstrated that a 2-flavor dynamical determination of light hadron masses with a statistical precision comparable to the corresponding quenched results from CP-PACS is the appropriate task for a 100 Tflops system

  19. Beam dynamics simulation of a double pass proton linear accelerator

    Directory of Open Access Journals (Sweden)

    Kilean Hwang

    2017-04-01

    Full Text Available A recirculating superconducting linear accelerator with the advantage of both straight and circular accelerator has been demonstrated with relativistic electron beams. The acceleration concept of a recirculating proton beam was recently proposed [J. Qiang, Nucl. Instrum. Methods Phys. Res., Sect. A 795, 77 (2015NIMAER0168-900210.1016/j.nima.2015.05.056] and is currently under study. In order to further support the concept, the beam dynamics study on a recirculating proton linear accelerator has to be carried out. In this paper, we study the feasibility of a two-pass recirculating proton linear accelerator through the direct numerical beam dynamics design optimization and the start-to-end simulation. This study shows that the two-pass simultaneous focusing without particle losses is attainable including fully 3D space-charge effects through the entire accelerator system.

  20. Dynamic Simulation and Optimization of Nuclear Hydrogen Production Systems

    Energy Technology Data Exchange (ETDEWEB)

    Paul I. Barton; Mujid S. Kaximi; Georgios Bollas; Patricio Ramirez Munoz

    2009-07-31

    This project is part of a research effort to design a hydrogen plant and its interface with a nuclear reactor. This project developed a dynamic modeling, simulation and optimization environment for nuclear hydrogen production systems. A hybrid discrete/continuous model captures both the continuous dynamics of the nuclear plant, the hydrogen plant, and their interface, along with discrete events such as major upsets. This hybrid model makes us of accurate thermodynamic sub-models for the description of phase and reaction equilibria in the thermochemical reactor. Use of the detailed thermodynamic models will allow researchers to examine the process in detail and have confidence in the accurary of the property package they use.