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

NASA Technical Reports Server (NTRS)

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

2017-01-01

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

The General Ensemble Biogeochemical Modeling System (GEMS) and its applications to agricultural systems in the United States: Chapter 18

USGS Publications Warehouse

Liu, Shuguang; Tan, Zhengxi; Chen, Mingshi; Liu, Jinxun; Wein, Anne; Li, Zhengpeng; Huang, Shengli; Oeding, Jennifer; Young, Claudia; Verma, Shashi B.; Suyker, Andrew E.; Faulkner, Stephen P.

2012-01-01

The General Ensemble Biogeochemical Modeling System (GEMS) was es in individual models, it uses multiple site-scale biogeochemical models to perform model simulations. Second, it adopts Monte Carlo ensemble simulations of each simulation unit (one site/pixel or group of sites/pixels with similar biophysical conditions) to incorporate uncertainties and variability (as measured by variances and covariance) of input variables into model simulations. In this chapter, we illustrate the applications of GEMS at the site and regional scales with an emphasis on incorporating agricultural practices. Challenges in modeling soil carbon dynamics and greenhouse emissions are also discussed.

An evaluation of 3-D traffic simulation modeling capabilities

DOT National Transportation Integrated Search

2007-06-01

The use of 3D modeling in simulation has become the standard for both the military and private sector. Compared to physical models, 3D models are more affordable, more flexible, and can incorporate complex operations. Unlike a physical model, a dynam...

Modeling Common-Sense Decisions

NASA Astrophysics Data System (ADS)

Zak, Michail

This paper presents a methodology for efficient synthesis of dynamical model simulating a common-sense decision making process. The approach is based upon the extension of the physics' First Principles that includes behavior of living systems. The new architecture consists of motor dynamics simulating actual behavior of the object, and mental dynamics representing evolution of the corresponding knowledge-base and incorporating it in the form of information flows into the motor dynamics. The autonomy of the decision making process is achieved by a feedback from mental to motor dynamics. This feedback replaces unavailable external information by an internal knowledgebase stored in the mental model in the form of probability distributions.

A Langevin model for fluctuating contact angle behaviour parametrised using molecular dynamics.

PubMed

Smith, E R; Müller, E A; Craster, R V; Matar, O K

2016-12-06

Molecular dynamics simulations are employed to develop a theoretical model to predict the fluid-solid contact angle as a function of wall-sliding speed incorporating thermal fluctuations. A liquid bridge between counter-sliding walls is studied, with liquid-vapour interface-tracking, to explore the impact of wall-sliding speed on contact angle. The behaviour of the macroscopic contact angle varies linearly over a range of capillary numbers beyond which the liquid bridge pinches off, a behaviour supported by experimental results. Nonetheless, the liquid bridge provides an ideal test case to study molecular scale thermal fluctuations, which are shown to be well described by Gaussian distributions. A Langevin model for contact angle is parametrised to incorporate the mean, fluctuation and auto-correlations over a range of sliding speeds and temperatures. The resulting equations can be used as a proxy for the fully-detailed molecular dynamics simulation allowing them to be integrated within a continuum-scale solver.

ChainMail based neural dynamics modeling of soft tissue deformation for surgical simulation.

PubMed

Zhang, Jinao; Zhong, Yongmin; Smith, Julian; Gu, Chengfan

2017-07-20

Realistic and real-time modeling and simulation of soft tissue deformation is a fundamental research issue in the field of surgical simulation. In this paper, a novel cellular neural network approach is presented for modeling and simulation of soft tissue deformation by combining neural dynamics of cellular neural network with ChainMail mechanism. The proposed method formulates the problem of elastic deformation into cellular neural network activities to avoid the complex computation of elasticity. The local position adjustments of ChainMail are incorporated into the cellular neural network as the local connectivity of cells, through which the dynamic behaviors of soft tissue deformation are transformed into the neural dynamics of cellular neural network. Experiments demonstrate that the proposed neural network approach is capable of modeling the soft tissues' nonlinear deformation and typical mechanical behaviors. The proposed method not only improves ChainMail's linear deformation with the nonlinear characteristics of neural dynamics but also enables the cellular neural network to follow the principle of continuum mechanics to simulate soft tissue deformation.

Approaches to incorporating climate change effects in state and transition simulation models of vegetation

Treesearch

Becky K. Kerns; Miles A. Hemstrom; David Conklin; Gabriel I. Yospin; Bart Johnson; Dominique Bachelet; Scott Bridgham

2012-01-01

Understanding landscape vegetation dynamics often involves the use of scientifically-based modeling tools that are capable of testing alternative management scenarios given complex ecological, management, and social conditions. State-and-transition simulation model (STSM) frameworks and software such as PATH and VDDT are commonly used tools that simulate how landscapes...

Artistic understanding as embodied simulation.

PubMed

Gibbs, Raymond W

2013-04-01

Bullot & Reber (B&R) correctly include historical perspectives into the scientific study of art appreciation. But artistic understanding always emerges from embodied simulation processes that incorporate the ongoing dynamics of brains, bodies, and world interactions. There may not be separate modes of artistic understanding, but a continuum of processes that provide imaginative simulations of the artworks we see or hear.

Spatially Distributed Assimilation of Remotely Sensed Leaf Area Index and Potential Evapotranspiration for Hydrologic Modeling in Wetland Landscapes

EPA Science Inventory

Evapotranspiration (ET), a highly dynamic flux in wetland landscapes, regulates the accuracy of surface/sub-surface runoff simulation in a hydrologic model. However, considerable uncertainty in simulating ET-related processes remains, including our limited ability to incorporate ...

Recasting a model atomistic glassformer as a system of icosahedra

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pinney, Rhiannon; Bristol Centre for Complexity Science, University of Bristol, Bristol BS8 1TS; Liverpool, Tanniemola B.

2015-12-28

We consider a binary Lennard-Jones glassformer whose super-Arrhenius dynamics are correlated with the formation of icosahedral structures. Upon cooling, these icosahedra organize into mesoclusters. We recast this glassformer as an effective system of icosahedra which we describe with a population dynamics model. This model we parameterize with data from the temperature regime accessible to molecular dynamics simulations. We then use the model to determine the population of icosahedra in mesoclusters at arbitrary temperature. Using simulation data to incorporate dynamics into the model, we predict relaxation behavior at temperatures inaccessible to conventional approaches. Our model predicts super-Arrhenius dynamics whose relaxation timemore » remains finite for non-zero temperature.« less

Application of the GRC Stirling Convertor System Dynamic Model

NASA Technical Reports Server (NTRS)

Regan, Timothy F.; Lewandowski, Edward J.; Schreiber, Jeffrey G. (Technical Monitor)

2004-01-01

The GRC Stirling Convertor System Dynamic Model (SDM) has been developed to simulate dynamic performance of power systems incorporating free-piston Stirling convertors. This paper discusses its use in evaluating system dynamics and other systems concerns. Detailed examples are provided showing the use of the model in evaluation of off-nominal operating conditions. The many degrees of freedom in both the mechanical and electrical domains inherent in the Stirling convertor and the nonlinear dynamics make simulation an attractive analysis tool in conjunction with classical analysis. Application of SDM in studying the relationship of the size of the resonant circuit quality factor (commonly referred to as Q) in the various resonant mechanical and electrical sub-systems is discussed.

Lipopolysaccharide Membrane Building and Simulation

PubMed Central

Jo, Sunhwan; Wu, Emilia L.; Stuhlsatz, Danielle; Klauda, Jeffery B.; Widmalm, Göran; Im, Wonpil

2015-01-01

Summary While membrane simulations are widely employed to study the structure and dynamics of various lipid bilayers and membrane proteins in the bilayers, simulations of lipopolysaccharides (LPS) in membrane environments have been limited due to its structural complexity, difficulties in building LPS-membrane systems, and lack of appropriate molecular force field. In this work, as a first step to extend CHARMM-GUI Membrane Builder to incorporate LPS molecules and to explore their structures and dynamics in membrane environments using molecular dynamics simulations, we describe step-by-step procedures to build LPS bilayer systems using CHARMM and the recently developed CHARMM carbohydrate and lipid force fields. Such procedures are illustrated by building various bilayers of Escherichia coli O6 LPS and their preliminary simulation results are given in terms of per-LPS area and density distributions of various components along the membrane normal. PMID:25753722

Demodulation System for Fiber Optic Bragg Grating Dynamic Pressure Sensing

NASA Technical Reports Server (NTRS)

Lekki, John D.; Adamovsky, Grigory; Floyd, Bertram

2001-01-01

Fiber optic Bragg gratings have been used for years to measure quasi-static phenomena. In aircraft engine applications there is a need to measure dynamic signals such as variable pressures. In order to monitor these pressures a detection system with broad dynamic range is needed. This paper describes an interferometric demodulator that was developed and optimized for this particular application. The signal to noise ratio was maximized through temporal coherence analysis. The demodulator was incorporated in a laboratory system that simulates conditions to be measured. Several pressure sensor configurations incorporating a fiber optic Bragg grating were also explored. The results of the experiments are reported in this paper.

A Fixed-Wing Aircraft Simulation Tool for Improving the efficiency of DoD Acquisition

DTIC Science & Technology

2015-10-05

simulation tool , CREATETM-AV Helios [12-14], a high fidelity rotary wing vehicle simulation tool , and CREATETM-AV DaVinci [15-16], a conceptual through...05/2015 Oct 2008-Sep 2015 A Fixed-Wing Aircraft Simulation Tool for Improving the Efficiency of DoD Acquisition Scott A. Morton and David R...multi-disciplinary fixed-wing virtual aircraft simulation tool incorporating aerodynamics, structural dynamics, kinematics, and kinetics. Kestrel allows

LDSD POST2 Modeling Enhancements in Support of SFDT-2 Flight Operations

NASA Technical Reports Server (NTRS)

White, Joseph; Bowes, Angela L.; Dutta, Soumyo; Ivanov, Mark C.; Queen, Eric M.

2016-01-01

Program to Optimize Simulated Trajectories II (POST2) was utilized to develop trajectory simulations characterizing all flight phases from drop to splashdown for the Low-Density Supersonic Decelerator (LDSD) project's first and second Supersonic Flight Dynamics Tests (SFDT-1 and SFDT-2) which took place June 28, 2014 and June 8, 2015, respectively. This paper describes the modeling improvements incorporated into the LDSD POST2 simulations since SFDT-1 and presents how these modeling updates affected the predicted SFDT-2 performance and sensitivity to the mission design. The POST2 simulation flight dynamics support during the SFDT-2 launch, operations, and recovery is also provided.

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

PubMed

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

2015-01-01

Health care delivery systems are inherently complex, consisting of multiple tiers of interdependent subsystems and processes that are adaptive to changes in the environment and behave in a nonlinear fashion. Traditional health technology assessment and modeling methods often neglect the wider health system impacts that can be critical for achieving desired health system goals and are often of limited usefulness when applied to complex health systems. Researchers and health care decision makers can either underestimate or fail to consider the interactions among the people, processes, technology, and facility designs. Health care delivery system interventions need to incorporate the dynamics and complexities of the health care system context in which the intervention is delivered. This report provides an overview of common dynamic simulation modeling methods and examples of health care system interventions in which such methods could be useful. Three dynamic simulation modeling methods are presented to evaluate system interventions for health care delivery: system dynamics, discrete event simulation, and agent-based modeling. In contrast to conventional evaluations, a dynamic systems approach incorporates the complexity of the system and anticipates the upstream and downstream consequences of changes in complex health care delivery systems. This report assists researchers and decision makers in deciding whether these simulation methods are appropriate to address specific health system problems through an eight-point checklist referred to as the SIMULATE (System, Interactions, Multilevel, Understanding, Loops, Agents, Time, Emergence) tool. It is a primer for researchers and decision makers working in health care delivery and implementation sciences who face complex challenges in delivering effective and efficient care that can be addressed with system interventions. On reviewing this report, the readers should be able to identify whether these simulation modeling methods are appropriate to answer the problem they are addressing and to recognize the differences of these methods from other modeling approaches used typically in health technology assessment applications. Copyright © 2015 International Society for Pharmacoeconomics and Outcomes Research (ISPOR). Published by Elsevier Inc. All rights reserved.

Simulation of the National Aerospace System for Safety Analysis

NASA Technical Reports Server (NTRS)

Pritchett, Amy; Goldsman, Dave; Statler, Irv (Technical Monitor)

2002-01-01

Work started on this project on January 1, 1999, the first year of the grant. Following the outline of the grant proposal, a simulator architecture has been established which can incorporate the variety of types of models needed to accurately simulate national airspace dynamics. For the sake of efficiency, this architecture was based on an established single-aircraft flight simulator, the Reconfigurable Flight Simulator (RFS), already developed at Georgia Tech. Likewise, in the first year substantive changes and additions were made to the RFS to convert it into a simulation of the National Airspace System, with the flexibility to incorporate many types of models: aircraft models; controller models; airspace configuration generators; discrete event generators; embedded statistical functions; and display and data outputs. The architecture has been developed with the capability to accept any models of these types; due to its object-oriented structure, individual simulator components can be added and removed during run-time, and can be compiled separately. Simulation objects from other projects should be easy to convert to meet architecture requirements, with the intent that both this project may now be able to incorporate established simulation components from other projects, and that other projects may easily use this simulation without significant time investment.

A stochastic agent-based model of pathogen propagation in dynamic multi-relational social networks

PubMed Central

Khan, Bilal; Dombrowski, Kirk; Saad, Mohamed

2015-01-01

We describe a general framework for modeling and stochastic simulation of epidemics in realistic dynamic social networks, which incorporates heterogeneity in the types of individuals, types of interconnecting risk-bearing relationships, and types of pathogens transmitted across them. Dynamism is supported through arrival and departure processes, continuous restructuring of risk relationships, and changes to pathogen infectiousness, as mandated by natural history; dynamism is regulated through constraints on the local agency of individual nodes and their risk behaviors, while simulation trajectories are validated using system-wide metrics. To illustrate its utility, we present a case study that applies the proposed framework towards a simulation of HIV in artificial networks of intravenous drug users (IDUs) modeled using data collected in the Social Factors for HIV Risk survey. PMID:25859056

A new algorithm for modeling friction in dynamic mechanical systems

NASA Technical Reports Server (NTRS)

Hill, R. E.

1988-01-01

A method of modeling friction forces that impede the motion of parts of dynamic mechanical systems is described. Conventional methods in which the friction effect is assumed a constant force, or torque, in a direction opposite to the relative motion, are applicable only to those cases where applied forces are large in comparison to the friction, and where there is little interest in system behavior close to the times of transitions through zero velocity. An algorithm is described that provides accurate determination of friction forces over a wide range of applied force and velocity conditions. The method avoids the simulation errors resulting from a finite integration interval used in connection with a conventional friction model, as is the case in many digital computer-based simulations. The algorithm incorporates a predictive calculation based on initial conditions of motion, externally applied forces, inertia, and integration step size. The predictive calculation in connection with an external integration process provides an accurate determination of both static and Coulomb friction forces and resulting motions in dynamic simulations. Accuracy of the results is improved over that obtained with conventional methods and a relatively large integration step size is permitted. A function block for incorporation in a specific simulation program is described. The general form of the algorithm facilitates implementation with various programming languages such as FORTRAN or C, as well as with other simulation programs.

76 FR 33981 - Special Conditions: Pratt and Whitney Canada Model PW210S Turboshaft Engine

Federal Register 2010, 2011, 2012, 2013, 2014

2011-06-10

... system includes a dual channel full authority digital electronic control. The engine will incorporate a... mode operation. The commenter stated that the 400 cycle dynamic braking test is inappropriate for this engine certification program, that engine dynamics will be difficult to simulate in a test stand, and...

Beam Dynamics Simulation Platform and Studies of Beam Breakup in Dielectric Wakefield Structures

NASA Astrophysics Data System (ADS)

Schoessow, P.; Kanareykin, A.; Jing, C.; Kustov, A.; Altmark, A.; Gai, W.

2010-11-01

A particle-Green's function beam dynamics code (BBU-3000) to study beam breakup effects is incorporated into a parallel computing framework based on the Boinc software environment, and supports both task farming on a heterogeneous cluster and local grid computing. User access to the platform is through a web browser.

Physical Principle for Generation of Randomness

NASA Technical Reports Server (NTRS)

Zak, Michail

2009-01-01

A physical principle (more precisely, a principle that incorporates mathematical models used in physics) has been conceived as the basis of a method of generating randomness in Monte Carlo simulations. The principle eliminates the need for conventional random-number generators. The Monte Carlo simulation method is among the most powerful computational methods for solving high-dimensional problems in physics, chemistry, economics, and information processing. The Monte Carlo simulation method is especially effective for solving problems in which computational complexity increases exponentially with dimensionality. The main advantage of the Monte Carlo simulation method over other methods is that the demand on computational resources becomes independent of dimensionality. As augmented by the present principle, the Monte Carlo simulation method becomes an even more powerful computational method that is especially useful for solving problems associated with dynamics of fluids, planning, scheduling, and combinatorial optimization. The present principle is based on coupling of dynamical equations with the corresponding Liouville equation. The randomness is generated by non-Lipschitz instability of dynamics triggered and controlled by feedback from the Liouville equation. (In non-Lipschitz dynamics, the derivatives of solutions of the dynamical equations are not required to be bounded.)

The Societal Costs and Benefits of Commuter Bicycling: Simulating the Effects of Specific Policies Using System Dynamics Modeling

PubMed Central

Connor, Jennie; Witten, Karen; Kearns, Robin; Rees, David; Woodward, Alistair

2014-01-01

Background: Shifting to active modes of transport in the trip to work can achieve substantial co-benefits for health, social equity, and climate change mitigation. Previous integrated modeling of transport scenarios has assumed active transport mode share and has been unable to incorporate acknowledged system feedbacks. Objectives: We compared the effects of policies to increase bicycle commuting in a car-dominated city and explored the role of participatory modeling to support transport planning in the face of complexity. Methods: We used system dynamics modeling (SDM) to compare realistic policies, incorporating feedback effects, nonlinear relationships, and time delays between variables. We developed a system dynamics model of commuter bicycling through interviews and workshops with policy, community, and academic stakeholders. We incorporated best available evidence to simulate five policy scenarios over the next 40 years in Auckland, New Zealand. Injury, physical activity, fuel costs, air pollution, and carbon emissions outcomes were simulated. Results: Using the simulation model, we demonstrated the kinds of policies that would likely be needed to change a historical pattern of decline in cycling into a pattern of growth that would meet policy goals. Our model projections suggest that transforming urban roads over the next 40 years, using best practice physical separation on main roads and bicycle-friendly speed reduction on local streets, would yield benefits 10–25 times greater than costs. Conclusions: To our knowledge, this is the first integrated simulation model of future specific bicycling policies. Our projections provide practical evidence that may be used by health and transport policy makers to optimize the benefits of transport bicycling while minimizing negative consequences in a cost-effective manner. The modeling process enhanced understanding by a range of stakeholders of cycling as a complex system. Participatory SDM can be a helpful method for integrating health and environmental outcomes in transport and urban planning. Citation: Macmillan A, Connor J, Witten K, Kearns R, Rees D, Woodward A. 2014. The societal costs and benefits of commuter bicycling: simulating the effects of specific policies using system dynamics modeling. Environ Health Perspect 122:335–344; http://dx.doi.org/10.1289/ehp.1307250 PMID:24496244

How Science Students Can Learn about Unobservable Phenomena Using Computer-Based Analogies

ERIC Educational Resources Information Center

Trey, L.; Khan, S.

2008-01-01

A novel instructional computer simulation that incorporates a dynamic analogy to represent Le Chatelier's Principle was designed to investigate the contribution of this feature to students' understanding. Two groups of 12th grade Chemistry students (n=15) interacted with the computer simulation during the study. Both groups did the same…

Parallel Multiscale Algorithms for Astrophysical Fluid Dynamics Simulations

NASA Technical Reports Server (NTRS)

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.

The Application of Ligand-Mapping Molecular Dynamics Simulations to the Rational Design of Peptidic Modulators of Protein-Protein Interactions.

PubMed

Tan, Yaw Sing; Spring, David R; Abell, Chris; Verma, Chandra S

2015-07-14

A computational ligand-mapping approach to detect protein surface pockets that interact with hydrophobic moieties is presented. In this method, we incorporated benzene molecules into explicit solvent molecular dynamics simulations of various protein targets. The benzene molecules successfully identified the binding locations of hydrophobic hot-spot residues and all-hydrocarbon cross-links from known peptidic ligands. They also unveiled cryptic binding sites that are occluded by side chains and the protein backbone. Our results demonstrate that ligand-mapping molecular dynamics simulations hold immense promise to guide the rational design of peptidic modulators of protein-protein interactions, including that of stapled peptides, which show promise as an exciting new class of cell-penetrating therapeutic molecules.

Numerical Simulation of Dynamic Contact Angles and Contact Lines in Multiphase Flows using Level Set Method

NASA Astrophysics Data System (ADS)

Pendota, Premchand

Many physical phenomena and industrial applications involve multiphase fluid flows and hence it is of high importance to be able to simulate various aspects of these flows accurately. The Dynamic Contact Angles (DCA) and the contact lines at the wall boundaries are a couple of such important aspects. In the past few decades, many mathematical models were developed for predicting the contact angles of the inter-face with the wall boundary under various flow conditions. These models are used to incorporate the physics of DCA and contact line motion in numerical simulations using various interface capturing/tracking techniques. In the current thesis, a simple approach to incorporate the static and dynamic contact angle boundary conditions using the level set method is developed and implemented in multiphase CFD codes, LIT (Level set Interface Tracking) (Herrmann (2008)) and NGA (flow solver) (Desjardins et al (2008)). Various DCA models and associated boundary conditions are reviewed. In addition, numerical aspects such as the occurrence of a stress singularity at the contact lines and grid convergence of macroscopic interface shape are dealt with in the context of the level set approach.

Dynamic simulation of knee-joint loading during gait using force-feedback control and surrogate contact modelling.

PubMed

Walter, Jonathan P; Pandy, Marcus G

2017-10-01

The aim of this study was to perform multi-body, muscle-driven, forward-dynamics simulations of human gait using a 6-degree-of-freedom (6-DOF) model of the knee in tandem with a surrogate model of articular contact and force control. A forward-dynamics simulation incorporating position, velocity and contact force-feedback control (FFC) was used to track full-body motion capture data recorded for multiple trials of level walking and stair descent performed by two individuals with instrumented knee implants. Tibiofemoral contact force errors for FFC were compared against those obtained from a standard computed muscle control algorithm (CMC) with a 6-DOF knee contact model (CMC6); CMC with a 1-DOF translating hinge-knee model (CMC1); and static optimization with a 1-DOF translating hinge-knee model (SO). Tibiofemoral joint loads predicted by FFC and CMC6 were comparable for level walking, however FFC produced more accurate results for stair descent. SO yielded reasonable predictions of joint contact loading for level walking but significant differences between model and experiment were observed for stair descent. CMC1 produced the least accurate predictions of tibiofemoral contact loads for both tasks. Our findings suggest that reliable estimates of knee-joint loading may be obtained by incorporating position, velocity and force-feedback control with a multi-DOF model of joint contact in a forward-dynamics simulation of gait. Copyright © 2017 IPEM. Published by Elsevier Ltd. All rights reserved.

Incorporation of a dynamic root distribution into CLM4.5: Evaluation of carbon and water fluxes over the Amazon

NASA Astrophysics Data System (ADS)

Wang, Yuanyuan; Xie, Zhenghui; Jia, Binghao

2016-09-01

Roots are responsible for the uptake of water and nutrients by plants and have the plasticity to dynamically respond to different environmental conditions. However, most land surface models currently prescribe rooting profiles as a function only of vegetation type, with no consideration of the surroundings. In this study, a dynamic rooting scheme, which describes root growth as a compromise between water and nitrogen availability, was incorporated into CLM4.5 with carbon-nitrogen (CN) interactions (CLM4.5-CN) to investigate the effects of a dynamic root distribution on eco-hydrological modeling. Two paired numerical simulations were conducted for the Tapajos National Forest km83 (BRSa3) site and the Amazon, one using CLM4.5-CN without the dynamic rooting scheme and the other including the proposed scheme. Simulations for the BRSa3 site showed that inclusion of the dynamic rooting scheme increased the amplitudes and peak values of diurnal gross primary production (GPP) and latent heat flux (LE) for the dry season, and improved the carbon (C) and water cycle modeling by reducing the RMSE of GPP by 0.4 g C m-2 d-1, net ecosystem exchange by 1.96 g C m-2 d-1, LE by 5.0 W m-2, and soil moisture by 0.03 m3 m-3, at the seasonal scale, compared with eddy flux measurements, while having little impact during the wet season. For the Amazon, regional analysis also revealed that vegetation responses (including GPP and LE) to seasonal drought and the severe drought of 2005 were better captured with the dynamic rooting scheme incorporated.

The theory of reasoned action as parallel constraint satisfaction: towards a dynamic computational model of health behavior.

PubMed

Orr, Mark G; Thrush, Roxanne; Plaut, David C

2013-01-01

The reasoned action approach, although ubiquitous in health behavior theory (e.g., Theory of Reasoned Action/Planned Behavior), does not adequately address two key dynamical aspects of health behavior: learning and the effect of immediate social context (i.e., social influence). To remedy this, we put forth a computational implementation of the Theory of Reasoned Action (TRA) using artificial-neural networks. Our model re-conceptualized behavioral intention as arising from a dynamic constraint satisfaction mechanism among a set of beliefs. In two simulations, we show that constraint satisfaction can simultaneously incorporate the effects of past experience (via learning) with the effects of immediate social context to yield behavioral intention, i.e., intention is dynamically constructed from both an individual's pre-existing belief structure and the beliefs of others in the individual's social context. In a third simulation, we illustrate the predictive ability of the model with respect to empirically derived behavioral intention. As the first known computational model of health behavior, it represents a significant advance in theory towards understanding the dynamics of health behavior. Furthermore, our approach may inform the development of population-level agent-based models of health behavior that aim to incorporate psychological theory into models of population dynamics.

The Theory of Reasoned Action as Parallel Constraint Satisfaction: Towards a Dynamic Computational Model of Health Behavior

PubMed Central

Orr, Mark G.; Thrush, Roxanne; Plaut, David C.

2013-01-01

The reasoned action approach, although ubiquitous in health behavior theory (e.g., Theory of Reasoned Action/Planned Behavior), does not adequately address two key dynamical aspects of health behavior: learning and the effect of immediate social context (i.e., social influence). To remedy this, we put forth a computational implementation of the Theory of Reasoned Action (TRA) using artificial-neural networks. Our model re-conceptualized behavioral intention as arising from a dynamic constraint satisfaction mechanism among a set of beliefs. In two simulations, we show that constraint satisfaction can simultaneously incorporate the effects of past experience (via learning) with the effects of immediate social context to yield behavioral intention, i.e., intention is dynamically constructed from both an individual’s pre-existing belief structure and the beliefs of others in the individual’s social context. In a third simulation, we illustrate the predictive ability of the model with respect to empirically derived behavioral intention. As the first known computational model of health behavior, it represents a significant advance in theory towards understanding the dynamics of health behavior. Furthermore, our approach may inform the development of population-level agent-based models of health behavior that aim to incorporate psychological theory into models of population dynamics. PMID:23671603

Adaptive Robust Output Feedback Control for a Marine Dynamic Positioning System Based on a High-Gain Observer.

PubMed

Du, Jialu; Hu, Xin; Liu, Hongbo; Chen, C L Philip

2015-11-01

This paper develops an adaptive robust output feedback control scheme for dynamically positioned ships with unavailable velocities and unknown dynamic parameters in an unknown time-variant disturbance environment. The controller is designed by incorporating the high-gain observer and radial basis function (RBF) neural networks in vectorial backstepping method. The high-gain observer provides the estimations of the ship position and heading as well as velocities. The RBF neural networks are employed to compensate for the uncertainties of ship dynamics. The adaptive laws incorporating a leakage term are designed to estimate the weights of RBF neural networks and the bounds of unknown time-variant environmental disturbances. In contrast to the existing results of dynamic positioning (DP) controllers, the proposed control scheme relies only on the ship position and heading measurements and does not require a priori knowledge of the ship dynamics and external disturbances. By means of Lyapunov functions, it is theoretically proved that our output feedback controller can control a ship's position and heading to the arbitrarily small neighborhood of the desired target values while guaranteeing that all signals in the closed-loop DP control system are uniformly ultimately bounded. Finally, simulations involving two ships are carried out, and simulation results demonstrate the effectiveness of the proposed control scheme.

Application of Adaptive Autopilot Designs for an Unmanned Aerial Vehicle

NASA Technical Reports Server (NTRS)

Shin, Yoonghyun; Calise, Anthony J.; Motter, Mark A.

2005-01-01

This paper summarizes the application of two adaptive approaches to autopilot design, and presents an evaluation and comparison of the two approaches in simulation for an unmanned aerial vehicle. One approach employs two-stage dynamic inversion and the other employs feedback dynamic inversions based on a command augmentation system. Both are augmented with neural network based adaptive elements. The approaches permit adaptation to both parametric uncertainty and unmodeled dynamics, and incorporate a method that permits adaptation during periods of control saturation. Simulation results for an FQM-117B radio controlled miniature aerial vehicle are presented to illustrate the performance of the neural network based adaptation.

Turbulence simulation mechanization for Space Shuttle Orbiter dynamics and control studies

NASA Technical Reports Server (NTRS)

Tatom, F. B.; King, R. L.

1977-01-01

The current version of the NASA turbulent simulation model in the form of a digital computer program, TBMOD, is described. The logic of the program is discussed and all inputs and outputs are defined. An alternate method of shear simulation suitable for incorporation into the model is presented. The simulation is based on a von Karman spectrum and the assumption of isotropy. The resulting spectral density functions for the shear model are included.

Application of Probabilistic Analysis to Aircraft Impact Dynamics

NASA Technical Reports Server (NTRS)

Lyle, Karen H.; Padula, Sharon L.; Stockwell, Alan E.

2003-01-01

Full-scale aircraft crash simulations performed with nonlinear, transient dynamic, finite element codes can incorporate structural complexities such as: geometrically accurate models; human occupant models; and advanced material models to include nonlinear stressstrain behaviors, laminated composites, and material failure. Validation of these crash simulations is difficult due to a lack of sufficient information to adequately determine the uncertainty in the experimental data and the appropriateness of modeling assumptions. This paper evaluates probabilistic approaches to quantify the uncertainty in the simulated responses. Several criteria are used to determine that a response surface method is the most appropriate probabilistic approach. The work is extended to compare optimization results with and without probabilistic constraints.

Simulating ungulate herbivory across forest landscapes: A browsing extension for LANDIS-II

USGS Publications Warehouse

DeJager, Nathan R.; Drohan, Patrick J.; Miranda, Brian M.; Sturtevant, Brian R.; Stout, Susan L.; Royo, Alejandro; Gustafson, Eric J.; Romanski, Mark C.

2017-01-01

Browsing ungulates alter forest productivity and vegetation succession through selective foraging on species that often dominate early succession. However, the long-term and large-scale effects of browsing on forest succession are not possible to project without the use of simulation models. To explore the effects of ungulates on succession in a spatially explicit manner, we developed a Browse Extension that simulates the effects of browsing ungulates on the growth and survival of plant species cohorts within the LANDIS-II spatially dynamic forest landscape simulation model framework. We demonstrate the capabilities of the new extension and explore the spatial effects of ungulates on forest composition and dynamics using two case studies. The first case study examined the long-term effects of persistently high white-tailed deer browsing rates in the northern hardwood forests of the Allegheny National Forest, USA. In the second case study, we incorporated a dynamic ungulate population model to simulate interactions between the moose population and boreal forest landscape of Isle Royale National Park, USA. In both model applications, browsing reduced total aboveground live biomass and caused shifts in forest composition. Simulations that included effects of browsing resulted in successional patterns that were more similar to those observed in the study regions compared to simulations that did not incorporate browsing effects. Further, model estimates of moose population density and available forage biomass were similar to previously published field estimates at Isle Royale and in other moose-boreal forest systems. Our simulations suggest that neglecting effects of browsing when modeling forest succession in ecosystems known to be influenced by ungulates may result in flawed predictions of aboveground biomass and tree species composition.

Engine dynamic analysis with general nonlinear finite element codes. Part 2: Bearing element implementation overall numerical characteristics and benchmaking

NASA Technical Reports Server (NTRS)

Padovan, J.; Adams, M.; Fertis, J.; Zeid, I.; Lam, P.

1982-01-01

Finite element codes are used in modelling rotor-bearing-stator structure common to the turbine industry. Engine dynamic simulation is used by developing strategies which enable the use of available finite element codes. benchmarking the elements developed are benchmarked by incorporation into a general purpose code (ADINA); the numerical characteristics of finite element type rotor-bearing-stator simulations are evaluated through the use of various types of explicit/implicit numerical integration operators. Improving the overall numerical efficiency of the procedure is improved.

The effects of changing land cover on streamflow simulation in Puerto Rico

USGS Publications Warehouse

Van Beusekom, Ashley E.; Hay, Lauren E.; Viger, Roland; Gould, William A.; Collazo, Jaime; Henareh Khalyani, Azad

2014-01-01

This study quantitatively explores whether land cover changes have a substantive impact on simulated streamflow within the tropical island setting of Puerto Rico. The Precipitation Runoff Modeling System (PRMS) was used to compare streamflow simulations based on five static parameterizations of land cover with those based on dynamically varying parameters derived from four land cover scenes for the period 1953-2012. The PRMS simulations based on static land cover illustrated consistent differences in simulated streamflow across the island. It was determined that the scale of the analysis makes a difference: large regions with localized areas that have undergone dramatic land cover change may show negligible difference in total streamflow, but streamflow simulations using dynamic land cover parameters for a highly altered subwatershed clearly demonstrate the effects of changing land cover on simulated streamflow. Incorporating dynamic parameterization in these highly altered watersheds can reduce the predictive uncertainty in simulations of streamflow using PRMS. Hydrologic models that do not consider the projected changes in land cover may be inadequate for water resource management planning for future conditions.

Numerical approach on dynamic self-assembly of colloidal particles

NASA Astrophysics Data System (ADS)

Ibrahimi, Muhamet; Ilday, Serim; Makey, Ghaith; Pavlov, Ihor; Yavuz, Özgàn; Gulseren, Oguz; Ilday, Fatih Omer

Far from equilibrium systems of artificial ensembles are crucial for understanding many intelligent features in self-organized natural systems. However, the lack of established theory underlies a need for numerical implementations. Inspired by a novel work, we simulate a solution-suspended colloidal system that dynamically self assembles due to convective forces generated in the solvent when heated by a laser. In order to incorporate with random fluctuations of particles and continuously changing flow, we exploit a random-walk based Brownian motion model and a fluid dynamics solver prepared for games, respectively. Simulation results manage to fit to experiments and show many quantitative features of a non equilibrium dynamic self assembly, including phase space compression and an ensemble-energy input feedback loop.

MaMiCo: Transient multi-instance molecular-continuum flow simulation on supercomputers

NASA Astrophysics Data System (ADS)

Neumann, Philipp; Bian, Xin

2017-11-01

We present extensions of the macro-micro-coupling tool MaMiCo, which was designed to couple continuum fluid dynamics solvers with discrete particle dynamics. To enable local extraction of smooth flow field quantities especially on rather short time scales, sampling over an ensemble of molecular dynamics simulations is introduced. We provide details on these extensions including the transient coupling algorithm, open boundary forcing, and multi-instance sampling. Furthermore, we validate the coupling in Couette flow using different particle simulation software packages and particle models, i.e. molecular dynamics and dissipative particle dynamics. Finally, we demonstrate the parallel scalability of the molecular-continuum simulations by using up to 65 536 compute cores of the supercomputer Shaheen II located at KAUST. Program Files doi:http://dx.doi.org/10.17632/w7rgdrhb85.1 Licensing provisions: BSD 3-clause Programming language: C, C++ External routines/libraries: For compiling: SCons, MPI (optional) Subprograms used: ESPResSo, LAMMPS, ls1 mardyn, waLBerla For installation procedures of the MaMiCo interfaces, see the README files in the respective code directories located in coupling/interface/impl. Journal reference of previous version: P. Neumann, H. Flohr, R. Arora, P. Jarmatz, N. Tchipev, H.-J. Bungartz. MaMiCo: Software design for parallel molecular-continuum flow simulations, Computer Physics Communications 200: 324-335, 2016 Does the new version supersede the previous version?: Yes. The functionality of the previous version is completely retained in the new version. Nature of problem: Coupled molecular-continuum simulation for multi-resolution fluid dynamics: parts of the domain are resolved by molecular dynamics or another particle-based solver whereas large parts are covered by a mesh-based CFD solver, e.g. a lattice Boltzmann automaton. Solution method: We couple existing MD and CFD solvers via MaMiCo (macro-micro coupling tool). Data exchange and coupling algorithmics are abstracted and incorporated in MaMiCo. Once an algorithm is set up in MaMiCo, it can be used and extended, even if other solvers are used (as soon as the respective interfaces are implemented/available). Reasons for the new version: We have incorporated a new algorithm to simulate transient molecular-continuum systems and to automatically sample data over multiple MD runs that can be executed simultaneously (on, e.g., a compute cluster). MaMiCo has further been extended by an interface to incorporate boundary forcing to account for open molecular dynamics boundaries. Besides support for coupling with various MD and CFD frameworks, the new version contains a test case that allows to run molecular-continuum Couette flow simulations out-of-the-box. No external tools or simulation codes are required anymore. However, the user is free to switch from the included MD simulation package to LAMMPS. For details on how to run the transient Couette problem, see the file README in the folder coupling/tests, Remark on MaMiCo V1.1. Summary of revisions: Open boundary forcing; Multi-instance MD sampling; support for transient molecular-continuum systems Restrictions: Currently, only single-centered systems are supported. For access to the LAMMPS-based implementation of DPD boundary forcing, please contact Xin Bian, xin.bian@tum.de. Additional comments: Please see file license_mamico.txt for further details regarding distribution and advertising of this software.

Computational simulation of extravehicular activity dynamics during a satellite capture attempt.

PubMed

Schaffner, G; Newman, D J; Robinson, S K

2000-01-01

A more quantitative approach to the analysis of astronaut extravehicular activity (EVA) tasks is needed because of their increasing complexity, particularly in preparation for the on-orbit assembly of the International Space Station. Existing useful EVA computer analyses produce either high-resolution three-dimensional computer images based on anthropometric representations or empirically derived predictions of astronaut strength based on lean body mass and the position and velocity of body joints but do not provide multibody dynamic analysis of EVA tasks. Our physics-based methodology helps fill the current gap in quantitative analysis of astronaut EVA by providing a multisegment human model and solving the equations of motion in a high-fidelity simulation of the system dynamics. The simulation work described here improves on the realism of previous efforts by including three-dimensional astronaut motion, incorporating joint stops to account for the physiological limits of range of motion, and incorporating use of constraint forces to model interaction with objects. To demonstrate the utility of this approach, the simulation is modeled on an actual EVA task, namely, the attempted capture of a spinning Intelsat VI satellite during STS-49 in May 1992. Repeated capture attempts by an EVA crewmember were unsuccessful because the capture bar could not be held in contact with the satellite long enough for the capture latches to fire and successfully retrieve the satellite.

Uncertainty-based Estimation of the Secure Range for ISO New England Dynamic Interchange Adjustment

DOE Office of Scientific and Technical Information (OSTI.GOV)

Etingov, Pavel V.; Makarov, Yuri V.; Wu, Di

2014-04-14

The paper proposes an approach to estimate the secure range for dynamic interchange adjustment, which assists system operators in scheduling the interchange with neighboring control areas. Uncertainties associated with various sources are incorporated. The proposed method is implemented in the dynamic interchange adjustment (DINA) tool developed by Pacific Northwest National Laboratory (PNNL) for ISO New England. Simulation results are used to validate the effectiveness of the proposed method.

Cinema Fire Modelling by FDS

NASA Astrophysics Data System (ADS)

Glasa, J.; Valasek, L.; Weisenpacher, P.; Halada, L.

2013-02-01

Recent advances in computer fluid dynamics (CFD) and rapid increase of computational power of current computers have led to the development of CFD models capable to describe fire in complex geometries incorporating a wide variety of physical phenomena related to fire. In this paper, we demonstrate the use of Fire Dynamics Simulator (FDS) for cinema fire modelling. FDS is an advanced CFD system intended for simulation of the fire and smoke spread and prediction of thermal flows, toxic substances concentrations and other relevant parameters of fire. The course of fire in a cinema hall is described focusing on related safety risks. Fire properties of flammable materials used in the simulation were determined by laboratory measurements and validated by fire tests and computer simulations

Cognitive Modeling for Agent-Based Simulation of Child Maltreatment

NASA Astrophysics Data System (ADS)

Hu, Xiaolin; Puddy, Richard

This paper extends previous work to develop cognitive modeling for agent-based simulation of child maltreatment (CM). The developed model is inspired from parental efficacy, parenting stress, and the theory of planned behavior. It provides an explanatory, process-oriented model of CM and incorporates causality relationship and feedback loops from different factors in the social ecology in order for simulating the dynamics of CM. We describe the model and present simulation results to demonstrate the features of this model.

Modifying a dynamic global vegetation model for simulating large spatial scale land surface water balance

NASA Astrophysics Data System (ADS)

Tang, G.; Bartlein, P. J.

2012-01-01

Water balance models of simple structure are easier to grasp and more clearly connect cause and effect than models of complex structure. Such models are essential for studying large spatial scale land surface water balance in the context of climate and land cover change, both natural and anthropogenic. This study aims to (i) develop a large spatial scale water balance model by modifying a dynamic global vegetation model (DGVM), and (ii) test the model's performance in simulating actual evapotranspiration (ET), soil moisture and surface runoff for the coterminous United States (US). Toward these ends, we first introduced development of the "LPJ-Hydrology" (LH) model by incorporating satellite-based land covers into the Lund-Potsdam-Jena (LPJ) DGVM instead of dynamically simulating them. We then ran LH using historical (1982-2006) climate data and satellite-based land covers at 2.5 arc-min grid cells. The simulated ET, soil moisture and surface runoff were compared to existing sets of observed or simulated data for the US. The results indicated that LH captures well the variation of monthly actual ET (R2 = 0.61, p < 0.01) in the Everglades of Florida over the years 1996-2001. The modeled monthly soil moisture for Illinois of the US agrees well (R2 = 0.79, p < 0.01) with the observed over the years 1984-2001. The modeled monthly stream flow for most 12 major rivers in the US is consistent R2 > 0.46, p < 0.01; Nash-Sutcliffe Coefficients >0.52) with observed values over the years 1982-2006, respectively. The modeled spatial patterns of annual ET and surface runoff are in accordance with previously published data. Compared to its predecessor, LH simulates better monthly stream flow in winter and early spring by incorporating effects of solar radiation on snowmelt. Overall, this study proves the feasibility of incorporating satellite-based land-covers into a DGVM for simulating large spatial scale land surface water balance. LH developed in this study should be a useful tool for studying effects of climate and land cover change on land surface hydrology at large spatial scales.

Dynamic human landscapes of the Rio del Oso: Restoration and the simulation of past ecological conditions in the Upper Rio Grande Basin

Treesearch

Richard D. Periman

1999-01-01

The successful restoration of riparian ecosystems to sustainable conditions requires that we understand the dynamic historical relationships between humans and the environment. Research is needed that measures the continuing effects of past human activities on contemporary ecosystem structure and function. An interdisciplinary approach is needed that incorporates...

On the statistical equivalence of restrained-ensemble simulations with the maximum entropy method

PubMed Central

Roux, Benoît; Weare, Jonathan

2013-01-01

An issue of general interest in computer simulations is to incorporate information from experiments into a structural model. An important caveat in pursuing this goal is to avoid corrupting the resulting model with spurious and arbitrary biases. While the problem of biasing thermodynamic ensembles can be formulated rigorously using the maximum entropy method introduced by Jaynes, the approach can be cumbersome in practical applications with the need to determine multiple unknown coefficients iteratively. A popular alternative strategy to incorporate the information from experiments is to rely on restrained-ensemble molecular dynamics simulations. However, the fundamental validity of this computational strategy remains in question. Here, it is demonstrated that the statistical distribution produced by restrained-ensemble simulations is formally consistent with the maximum entropy method of Jaynes. This clarifies the underlying conditions under which restrained-ensemble simulations will yield results that are consistent with the maximum entropy method. PMID:23464140

Two-temperature model in molecular dynamics simulations of cascades in Ni-based alloys

DOE PAGES

Zarkadoula, Eva; Samolyuk, German; Weber, William J.

2017-01-03

In high-energy irradiation events, energy from the fast moving ion is transferred to the system via nuclear and electronic energy loss mechanisms. The nuclear energy loss results in the creation of point defects and clusters, while the energy transferred to the electrons results in the creation of high electronic temperatures, which can affect the damage evolution. In this paper, we perform molecular dynamics simulations of 30 keV and 50 keV Ni ion cascades in nickel-based alloys without and with the electronic effects taken into account. We compare the results of classical molecular dynamics (MD) simulations, where the electronic effects aremore » ignored, with results from simulations that include the electronic stopping only, as well as simulations where both the electronic stopping and the electron-phonon coupling are incorporated, as described by the two temperature model (2T-MD). Finally, our results indicate that the 2T-MD leads to a smaller amount of damage, more isolated defects and smaller defect clusters.« less

Modelling carbon responses of tundra ecosystems to historical and projected climate: Sensitivity of pan-Arctic carbon storage to temporal and spatial variation in climate

USGS Publications Warehouse

McGuire, A.D.; Clein, Joy S.; Melillo, J.M.; Kicklighter, D.W.; Meier, R.A.; Vorosmarty, C.J.; Serreze, Mark C.

2000-01-01

Historical and projected climate trends for high latitudes show substantial temporal and spatial variability. To identify uncertainties in simulating carbon (C) dynamics for pan-Arctic tundra, we compare the historical and projected responses of tundra C storage from 1921 to 2100 between simulations by the Terrestrial Ecosystem Model (TEM) for the pan-Arctic and the Kuparuk River Basin, which was the focus of an integrated study of C dynamics from 1994 to 1996. In the historical period from 1921 to 1994, the responses of net primary production (NPP) and heterotrophic respiration (RH) simulated for the Kuparuk River Basin and the pan-Arctic are correlated with the same factors; NPP is positively correlated with net nitrogen mineralization (NMIN) and RH is negatively correlated with mean annual soil moisture. In comparison to the historical period, the spatially aggregated responses of NPP and RH for the Kuparuk River Basin and the pan-Arctic in our simulations for the projected period have different sensitivities to temperature, soil moisture and NMIN. In addition to being sensitive to soil moisture during the projected period, RH is also sensitive to temperature and there is a significant correlation between RH and NMIN. We interpret the increases in NPP during the projected period as being driven primarily by increases in NMIN, and that the correlation between NPP and temperature in the projected period is a result primarily of the causal linkage between temperature, RH, and NMIN. Although similar factors appear to be controlling simulated regional-and biome-scale C dynamics, simulated C dynamics at the two scales differ in magnitude with higher increases in C storage simulated for the Kuparuk River Basin than for the pan-Arctic at the end of the historical period and throughout the projected period. Also, the results of the simulations indicate that responses of C storage show different climate sensitivities at regional and pan-Arctic spatial scales and that these sensitivities change across the temporal scope of the simulations. The results of the TEM simulations indicate that the scaling of C dynamics to a region of arctic tundra may not represent C dynamics of pan-Arctic tundra because of the limited spatial variation in climate and vegetation within a region relative to the pan-Arctic. For reducing uncertainties, our analyses highlight the importance of incorporating the understanding gained from process-level studies of C dynamics in a region of arctic tundra into process-based models that simulate C dynamics in a spatially explicit fashion across the spatial domain of pan-Arctic tundra. Also, efforts to improve gridded datasets of historical climate for the pan-Arctic would advance the ability to assess the responses of C dynamics for pan-Arctic tundra in a more realistic fashion. A major challenge will be to incorporate topographic controls over soil moisture in assessing the response of C storage for pan-Arctic tundra.

Capturing multi-stage fuzzy uncertainties in hybrid system dynamics and agent-based models for enhancing policy implementation in health systems research.

PubMed

Liu, Shiyong; Triantis, Konstantinos P; Zhao, Li; Wang, Youfa

2018-01-01

In practical research, it was found that most people made health-related decisions not based on numerical data but on perceptions. Examples include the perceptions and their corresponding linguistic values of health risks such as, smoking, syringe sharing, eating energy-dense food, drinking sugar-sweetened beverages etc. For the sake of understanding the mechanisms that affect the implementations of health-related interventions, we employ fuzzy variables to quantify linguistic variable in healthcare modeling where we employ an integrated system dynamics and agent-based model. In a nonlinear causal-driven simulation environment driven by feedback loops, we mathematically demonstrate how interventions at an aggregate level affect the dynamics of linguistic variables that are captured by fuzzy agents and how interactions among fuzzy agents, at the same time, affect the formation of different clusters(groups) that are targeted by specific interventions. In this paper, we provide an innovative framework to capture multi-stage fuzzy uncertainties manifested among interacting heterogeneous agents (individuals) and intervention decisions that affect homogeneous agents (groups of individuals) in a hybrid model that combines an agent-based simulation model (ABM) and a system dynamics models (SDM). Having built the platform to incorporate high-dimension data in a hybrid ABM/SDM model, this paper demonstrates how one can obtain the state variable behaviors in the SDM and the corresponding values of linguistic variables in the ABM. This research provides a way to incorporate high-dimension data in a hybrid ABM/SDM model. This research not only enriches the application of fuzzy set theory by capturing the dynamics of variables associated with interacting fuzzy agents that lead to aggregate behaviors but also informs implementation research by enabling the incorporation of linguistic variables at both individual and institutional levels, which makes unstructured linguistic data meaningful and quantifiable in a simulation environment. This research can help practitioners and decision makers to gain better understanding on the dynamics and complexities of precision intervention in healthcare. It can aid the improvement of the optimal allocation of resources for targeted group (s) and the achievement of maximum utility. As this technology becomes more mature, one can design policy flight simulators by which policy/intervention designers can test a variety of assumptions when they evaluate different alternatives interventions.

Nonadiabatic dynamics of photo-induced proton-coupled electron transfer reactions via ring-polymer surface hopping

NASA Astrophysics Data System (ADS)

Shakib, Farnaz; Huo, Pengfei

Photo-induced proton-coupled electron transfer reactions (PCET) are at the heart of energy conversion reactions in photocatalysis. Here, we apply the recently developed ring-polymer surface-hopping (RPSH) approach to simulate the nonadiabatic dynamics of photo-induced PCET. The RPSH method incorporates ring-polymer (RP) quantization of the proton into the fewest-switches surface-hopping (FSSH) approach. Using two diabatic electronic states, corresponding to the electron donor and acceptor states, we model photo-induced PCET with the proton described by a classical isomorphism RP. From the RPSH method, we obtain numerical results that are comparable to those obtained when the proton is treated quantum mechanically. This accuracy stems from incorporating exact quantum statistics, such as proton tunnelling, into approximate quantum dynamics. Additionally, RPSH offers the numerical accuracy along with the computational efficiency. Namely, compared to the FSSH approach in vibronic representation, there is no need to calculate a massive number of vibronic states explicitly. This approach opens up the possibility to accurately and efficiently simulate photo-induced PCET with multiple transferring protons or electrons.

Impact of coastal forcing and groundwater recharge on the growth of a fresh groundwater lens in a mega-scale beach nourishment

NASA Astrophysics Data System (ADS)

Huizer, Sebastian; Radermacher, Max; de Vries, Sierd; Oude Essink, Gualbert H. P.; Bierkens, Marc F. P.

2018-02-01

For a large beach nourishment called the Sand Engine - constructed in 2011 at the Dutch coast - we have examined the impact of coastal forcing (i.e. natural processes that drive coastal hydro- and morphodynamics) and groundwater recharge on the growth of a fresh groundwater lens between 2011 and 2016. Measurements of the morphological change and the tidal dynamics at the study site were incorporated in a calibrated three-dimensional and variable-density groundwater model of the study area. Simulations with this model showed that the detailed incorporation of both the local hydro- and morphodynamics and the actual recharge rate can result in a reliable reconstruction of the growth in fresh groundwater resources. In contrast, the neglect of tidal dynamics, land-surface inundations, and morphological changes in model simulations can result in considerable overestimations of the volume of fresh groundwater. In particular, wave runup and coinciding coastal erosion during storm surges limit the growth in fresh groundwater resources in dynamic coastal environments, and should be considered at potential nourishment sites to delineate the area that is vulnerable to salinization.

Molecular dynamics simulations of dislocations in TlBr crystals under an electrical field

DOE PAGES

Zhou, X. W.; Foster, M. E.; Yang, P.; ...

2016-07-13

TlBr crystals have superior radiation detection properties; however, their properties degrade in the range of hours to weeks when an operating electrical field is applied. To account for this rapid degradation using the widely-accepted vacancy migration mechanism, the vacancy concentration must be orders of magnitude higher than any conventional estimates. The present work has incorporated a new analytical variable charge model in molecular dynamics (MD) simulations to examine the structural changes of materials under electrical fields. Our simulations indicate that dislocations in TlBr move under electrical fields. As a result, this discovery can lead to new understanding of TlBr agingmore » mechanisms under external fields.« less

Effects of two-temperature model on cascade evolution in Ni and NiFe

DOE PAGES

Samolyuk, German D.; Xue, Haizhou; Bei, Hongbin; ...

2016-07-05

We perform molecular dynamics simulations of Ni ion cascades in Ni and equiatomic NiFe under the following conditions: (a) classical molecular dynamics (MD) simulations without consideration of electronic energy loss, (b) classical MD simulations with the electronic stopping included, and (c) using the coupled two-temperature MD (2T-MD) model that incorporates both the electronic stopping and the electron-phonon interactions. Our results indicate that the electronic effects are more profound in the higher-energy cascades, and that the 2T-MD model results in a smaller amount of surviving damage and smaller defect clusters, while less damage is produced in NiFe than in Ni.

An ocular biomechanic model for dynamic simulation of different eye movements.

PubMed

Iskander, J; Hossny, M; Nahavandi, S; Del Porto, L

2018-04-11

Simulating and analysing eye movement is useful for assessing visual system contribution to discomfort with respect to body movements, especially in virtual environments where simulation sickness might occur. It can also be used in the design of eye prosthesis or humanoid robot eye. In this paper, we present two biomechanic ocular models that are easily integrated into the available musculoskeletal models. The model was previously used to simulate eye-head coordination. The models are used to simulate and analyse eye movements. The proposed models are based on physiological and kinematic properties of the human eye. They incorporate an eye-globe, orbital suspension tissues and six muscles with their connective tissues (pulleys). Pulleys were incorporated in rectus and inferior oblique muscles. The two proposed models are the passive pulleys and the active pulleys models. Dynamic simulations of different eye movements, including fixation, saccade and smooth pursuit, are performed to validate both models. The resultant force-length curves of the models were similar to the experimental data. The simulation results show that the proposed models are suitable to generate eye movement simulations with results comparable to other musculoskeletal models. The maximum kinematic root mean square error (RMSE) is 5.68° and 4.35° for the passive and active pulley models, respectively. The analysis of the muscle forces showed realistic muscle activation with increased muscle synergy in the active pulley model. Copyright © 2018 Elsevier Ltd. All rights reserved.

A suite of exercises for verifying dynamic earthquake rupture codes

USGS Publications Warehouse

Harris, Ruth A.; Barall, Michael; Aagaard, Brad T.; Ma, Shuo; Roten, Daniel; Olsen, Kim B.; Duan, Benchun; Liu, Dunyu; Luo, Bin; Bai, Kangchen; Ampuero, Jean-Paul; Kaneko, Yoshihiro; Gabriel, Alice-Agnes; Duru, Kenneth; Ulrich, Thomas; Wollherr, Stephanie; Shi, Zheqiang; Dunham, Eric; Bydlon, Sam; Zhang, Zhenguo; Chen, Xiaofei; Somala, Surendra N.; Pelties, Christian; Tago, Josue; Cruz-Atienza, Victor Manuel; Kozdon, Jeremy; Daub, Eric; Aslam, Khurram; Kase, Yuko; Withers, Kyle; Dalguer, Luis

2018-01-01

We describe a set of benchmark exercises that are designed to test if computer codes that simulate dynamic earthquake rupture are working as intended. These types of computer codes are often used to understand how earthquakes operate, and they produce simulation results that include earthquake size, amounts of fault slip, and the patterns of ground shaking and crustal deformation. The benchmark exercises examine a range of features that scientists incorporate in their dynamic earthquake rupture simulations. These include implementations of simple or complex fault geometry, off‐fault rock response to an earthquake, stress conditions, and a variety of formulations for fault friction. Many of the benchmarks were designed to investigate scientific problems at the forefronts of earthquake physics and strong ground motions research. The exercises are freely available on our website for use by the scientific community.

An Approach to Building a Learning Management System that Emphasizes on Incorporating Individualized Dissemination with Intelligent Tutoring

NASA Astrophysics Data System (ADS)

Ghosh, Sreya

2017-02-01

This article proposes a new six-model architecture for an intelligent tutoring system to be incorporated in a learning management system with domain-independence feature and individualized dissemination. The present six model architecture aims to simulate a human tutor. Some recent extensions of using intelligent tutoring system (ITS) explores learning management systems to behave as a real teacher during a teaching-learning process, by taking care of, mainly, the dynamic response system. However, the present paper argues that to mimic a human teacher it needs not only the dynamic response but also the incorporation of the teacher's dynamic review of students' performance and keeping track of their current level of understanding. Here, the term individualization has been used to refer to tailor making of contents and its dissemination fitting to the individual needs and capabilities of learners who is taking a course online and is subjected to teaching in absentia. This paper describes how the individual models of the proposed architecture achieves the features of ITS.

Dynamic Biological Functioning Important for Simulating and Stabilizing Ocean Biogeochemistry

NASA Astrophysics Data System (ADS)

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.

Multilateral haptics-based immersive teleoperation for improvised explosive device disposal

NASA Astrophysics Data System (ADS)

Erickson, David; Lacheray, Hervé; Daly, John

2013-05-01

Of great interest to police and military organizations is the development of effective improvised explosive device (IED) disposal (IEDD) technology to aid in activities such as mine field clearing, and bomb disposal. At the same time minimizing risk to personnel. This paper presents new results in the research and development of a next generation mobile immersive teleoperated explosive ordnance disposal system. This system incorporates elements of 3D vision, multilateral teleoperation for high transparency haptic feedback, immersive augmented reality operator control interfaces, and a realistic hardware-in-the-loop (HIL) 3D simulation environment incorporating vehicle and manipulator dynamics for both operator training and algorithm development. In the past year, new algorithms have been developed to facilitate incorporating commercial off-the-shelf (COTS) robotic hardware into the teleoperation system. In particular, a real-time numerical inverse position kinematics algorithm that can be applied to a wide range of manipulators has been implemented, an inertial measurement unit (IMU) attitude stabilization system for manipulators has been developed and experimentally validated, and a voice­operated manipulator control system has been developed and integrated into the operator control station. The integration of these components into a vehicle simulation environment with half-car vehicle dynamics has also been successfully carried out. A physical half-car plant is currently being constructed for HIL integration with the simulation environment.

Development and Use of Engineering Standards for Computational Fluid Dynamics for Complex Aerospace Systems

NASA Technical Reports Server (NTRS)

Lee, Hyung B.; Ghia, Urmila; Bayyuk, Sami; Oberkampf, William L.; Roy, Christopher J.; Benek, John A.; Rumsey, Christopher L.; Powers, Joseph M.; Bush, Robert H.; Mani, Mortaza

2016-01-01

Computational fluid dynamics (CFD) and other advanced modeling and simulation (M&S) methods are increasingly relied on for predictive performance, reliability and safety of engineering systems. Analysts, designers, decision makers, and project managers, who must depend on simulation, need practical techniques and methods for assessing simulation credibility. The AIAA Guide for Verification and Validation of Computational Fluid Dynamics Simulations (AIAA G-077-1998 (2002)), originally published in 1998, was the first engineering standards document available to the engineering community for verification and validation (V&V) of simulations. Much progress has been made in these areas since 1998. The AIAA Committee on Standards for CFD is currently updating this Guide to incorporate in it the important developments that have taken place in V&V concepts, methods, and practices, particularly with regard to the broader context of predictive capability and uncertainty quantification (UQ) methods and approaches. This paper will provide an overview of the changes and extensions currently underway to update the AIAA Guide. Specifically, a framework for predictive capability will be described for incorporating a wide range of error and uncertainty sources identified during the modeling, verification, and validation processes, with the goal of estimating the total prediction uncertainty of the simulation. The Guide's goal is to provide a foundation for understanding and addressing major issues and concepts in predictive CFD. However, this Guide will not recommend specific approaches in these areas as the field is rapidly evolving. It is hoped that the guidelines provided in this paper, and explained in more detail in the Guide, will aid in the research, development, and use of CFD in engineering decision-making.

A comparison of Coulomb and pseudo-Coulomb friction implementations: Application to the table contact phase of gymnastics vaulting.

PubMed

Jackson, M I; Hiley, M J; Yeadon, M R

2011-10-13

In the table contact phase of gymnastics vaulting both dynamic and static friction act. The purpose of this study was to develop a method of simulating Coulomb friction that incorporated both dynamic and static phases and to compare the results with those obtained using a pseudo-Coulomb implementation of friction when applied to the table contact phase of gymnastics vaulting. Kinematic data were obtained from an elite level gymnast performing handspring straight somersault vaults using a Vicon optoelectronic motion capture system. An angle-driven computer model of vaulting that simulated the interaction between a seven segment gymnast and a single segment vaulting table during the table contact phase of the vault was developed. Both dynamic and static friction were incorporated within the model by switching between two implementations of the tangential frictional force. Two vaulting trials were used to determine the model parameters using a genetic algorithm to match simulations to recorded performances. A third independent trial was used to evaluate the model and close agreement was found between the simulation and the recorded performance with an overall difference of 13.5%. The two-state simulation model was found to be capable of replicating performance at take-off and also of replicating key contact phase features such as the normal and tangential motion of the hands. The results of the two-state model were compared to those using a pseudo-Coulomb friction implementation within the simulation model. The two-state model achieved similar overall results to those of the pseudo-Coulomb model but obtained solutions more rapidly. Copyright © 2011 Elsevier Ltd. All rights reserved.

Simulation of Peptides at Aqueous Interfaces

NASA Technical Reports Server (NTRS)

Pohorille, Andrew; Wilson, M.; Chipot, C.; DeVincenzi, Donald L. (Technical Monitor)

2001-01-01

Behavior of peptides at water-membrane interfaces is of great interest in studies on cellular transport and signaling, membrane fusion, and the action of toxins and antibiotics. Many peptides, which exist in water only as random coils, can form sequence-dependent, ordered structures at aqueous interfaces, incorporate into membranes and self-assembly into functional units, such as simple ion channels. Multi -nanosecond molecular dynamics simulations have been carried out to study the mechanism and energetics of interfacial folding of both non-polar and amphiphilic peptides, their insertion into membranes and association into higher-order structures. The simulations indicate that peptides fold non-sequentially, often through a series of amphiphilic intermediates. They further incorporate into the membrane in a preferred direction as folded monomers, and only then aggregate into dimers and, possibly, further into "dimers of dimers".

OpenWorm: an open-science approach to modeling Caenorhabditis elegans.

PubMed

Szigeti, Balázs; Gleeson, Padraig; Vella, Michael; Khayrulin, Sergey; Palyanov, Andrey; Hokanson, Jim; Currie, Michael; Cantarelli, Matteo; Idili, Giovanni; Larson, Stephen

2014-01-01

OpenWorm is an international collaboration with the aim of understanding how the behavior of Caenorhabditis elegans (C. elegans) emerges from its underlying physiological processes. The project has developed a modular simulation engine to create computational models of the worm. The modularity of the engine makes it possible to easily modify the model, incorporate new experimental data and test hypotheses. The modeling framework incorporates both biophysical neuronal simulations and a novel fluid-dynamics-based soft-tissue simulation for physical environment-body interactions. The project's open-science approach is aimed at overcoming the difficulties of integrative modeling within a traditional academic environment. In this article the rationale is presented for creating the OpenWorm collaboration, the tools and resources developed thus far are outlined and the unique challenges associated with the project are discussed.

Combining experimental and simulation data of molecular processes via augmented Markov models.

PubMed

Olsson, Simon; Wu, Hao; Paul, Fabian; Clementi, Cecilia; Noé, Frank

2017-08-01

Accurate mechanistic description of structural changes in biomolecules is an increasingly important topic in structural and chemical biology. Markov models have emerged as a powerful way to approximate the molecular kinetics of large biomolecules while keeping full structural resolution in a divide-and-conquer fashion. However, the accuracy of these models is limited by that of the force fields used to generate the underlying molecular dynamics (MD) simulation data. Whereas the quality of classical MD force fields has improved significantly in recent years, remaining errors in the Boltzmann weights are still on the order of a few [Formula: see text], which may lead to significant discrepancies when comparing to experimentally measured rates or state populations. Here we take the view that simulations using a sufficiently good force-field sample conformations that are valid but have inaccurate weights, yet these weights may be made accurate by incorporating experimental data a posteriori. To do so, we propose augmented Markov models (AMMs), an approach that combines concepts from probability theory and information theory to consistently treat systematic force-field error and statistical errors in simulation and experiment. Our results demonstrate that AMMs can reconcile conflicting results for protein mechanisms obtained by different force fields and correct for a wide range of stationary and dynamical observables even when only equilibrium measurements are incorporated into the estimation process. This approach constitutes a unique avenue to combine experiment and computation into integrative models of biomolecular structure and dynamics.

Integration of Computational Geometry, Finite Element, and Multibody System Algorithms for the Development of New Computational Methodology for High-Fidelity Vehicle Systems Modeling and Simulation

DTIC Science & Technology

2013-04-11

vehicle dynamics. Unclassified Unclassified Unclassified UU 9 Dr. Paramsothy Jayakumar (586) 282-4896 Computational Dynamics Inc.   0    Name of...Technical Representative Dr. Paramsothy Jayakumar TARDEC Computational Dynamics Inc.   1    Project Summary This project aims at addressing and...applications. This literature review is being summarized and incorporated into the paper. The commentary provided by Dr. Jayakumar was addressed and

Accounting for system dynamics in reserve design.

PubMed

Leroux, Shawn J; Schmiegelow, Fiona K A; Cumming, Steve G; Lessard, Robert B; Nagy, John

2007-10-01

Systematic conservation plans have only recently considered the dynamic nature of ecosystems. Methods have been developed to incorporate climate change, population dynamics, and uncertainty in reserve design, but few studies have examined how to account for natural disturbance. Considering natural disturbance in reserve design may be especially important for the world's remaining intact areas, which still experience active natural disturbance regimes. We developed a spatially explicit, dynamic simulation model, CONSERV, which simulates patch dynamics and fire, and used it to evaluate the efficacy of hypothetical reserve networks in northern Canada. We designed six networks based on conventional reserve design methods, with different conservation targets for woodland caribou habitat, high-quality wetlands, vegetation, water bodies, and relative connectedness. We input the six reserve networks into CONSERV and tracked the ability of each to maintain initial conservation targets through time under an active natural disturbance regime. None of the reserve networks maintained all initial targets, and some over-represented certain features, suggesting that both effectiveness and efficiency of reserve design could be improved through use of spatially explicit dynamic simulation during the planning process. Spatial simulation models of landscape dynamics are commonly used in natural resource management, but we provide the first illustration of their potential use for reserve design. Spatial simulation models could be used iteratively to evaluate competing reserve designs and select targets that have a higher likelihood of being maintained through time. Such models could be combined with dynamic planning techniques to develop a general theory for reserve design in an uncertain world.

Microstructurally Based Cross-slip Mechanisms and Their Effects on Dislocation Microstructure Evolution in fcc Crystals

DTIC Science & Technology

2015-01-01

still necessary. One such model that could bridge this gap is discrete dis- location dynamics ( DDD ) simulations, in which both the time- and length-scale...limitations from atomic simulations are greatly reduced. Over the past two decades, two-dimen- sional (2D) and three-dimensional (3D) DDD methods have...dislocation ensem- bles according to physics-based rules [27–34]. The physics that can be incorporated in DDD simulations can range http://dx.doi.org

Driven Langevin systems: fluctuation theorems and faithful dynamics

NASA Astrophysics Data System (ADS)

Sivak, David; Chodera, John; Crooks, Gavin

2014-03-01

Stochastic differential equations of motion (e.g., Langevin dynamics) provide a popular framework for simulating molecular systems. Any computational algorithm must discretize these equations, yet the resulting finite time step integration schemes suffer from several practical shortcomings. We show how any finite time step Langevin integrator can be thought of as a driven, nonequilibrium physical process. Amended by an appropriate work-like quantity (the shadow work), nonequilibrium fluctuation theorems can characterize or correct for the errors introduced by the use of finite time steps. We also quantify, for the first time, the magnitude of deviations between the sampled stationary distribution and the desired equilibrium distribution for equilibrium Langevin simulations of solvated systems of varying size. We further show that the incorporation of a novel time step rescaling in the deterministic updates of position and velocity can correct a number of dynamical defects in these integrators. Finally, we identify a particular splitting that has essentially universally appropriate properties for the simulation of Langevin dynamics for molecular systems in equilibrium, nonequilibrium, and path sampling contexts.

Bi-enhanced N incorporation in GaAsNBi alloys

NASA Astrophysics Data System (ADS)

Occena, J.; Jen, T.; Rizzi, E. E.; Johnson, T. M.; Horwath, J.; Wang, Y. Q.; Goldman, R. S.

2017-06-01

We have examined the influence of bismuth (Bi) and nitrogen (N) fluxes on N and Bi incorporation during molecular-beam epitaxy of GaAs1-x-yNxBiy alloys. The incorporation of Bi is found to be independent of N flux, while the total N incorporation and the fraction of N atoms occupying non-substitutional lattice sites increase with increasing Bi flux. A comparison of channeling nuclear reaction analysis along the [100], [110], and [111] directions with Monte Carlo-Molecular Dynamics simulations indicates that the non-substitutional N primarily incorporate as (N-As)As interstitial complexes. We discuss the influence of Bi adatoms on the formation of arsenic-terminated [110]-oriented step-edges and the resulting enhancement in total N incorporation via the formation of additional (N-As)As.

Modelling and simulation of dynamic recrystallization (DRX) in OFHC copper at very high strain rates

NASA Astrophysics Data System (ADS)

Testa, G.; Bonora, N.; Ruggiero, A.; Iannitti, G.; Persechino, I.; Hörnqvist, M.; Mortazavi, N.

2017-01-01

At high strain rates, deformation processes are essentially adiabatic and if the plastic work is large enough dynamic recrystallization can occur. In this work, an examination on microstructure evolution of OFHC copper in Dynamic Tensile Extrusion (DTE) test, performed at 400 m/s, was carried out. EBSD investigations, along the center line of the fragment remaining in the extrusion die, showed a progressive elongation of the grains, and an accompanying development of a strong <001> + <111> dual fiber texture. Discontinuous dynamic recrystallization (DRX) occurred at larger strains, and it was showed that nucleation occurred during straining. A criterion for DRX to occur, based on the evolution of Zener-Hollomon parameter during the dynamic deformation process, is proposed. Finally, DTE test was simulated using the modified Rusinek-Klepaczko constitutive model incorporating a model for the prediction of DRX initiation.

Modelling of creep hysteresis in ferroelectrics

NASA Astrophysics Data System (ADS)

He, Xuan; Wang, Dan; Wang, Linxiang; Melnik, Roderick

2018-05-01

In the current paper, a macroscopic model is proposed to simulate the hysteretic dynamics of ferroelectric ceramics with creep phenomenon incorporated. The creep phenomenon in the hysteretic dynamics is attributed to the rate-dependent characteristic of the polarisation switching processes induced in the materials. A non-convex Helmholtz free energy based on Landau theory is proposed to model the switching dynamics. The governing equation of single-crystal model is formulated by applying the Euler-Lagrange equation. The polycrystalline model is obtained by combining the single crystal dynamics with a density function which is constructed to model the weighted contributions of different grains with different principle axis orientations. In addition, numerical simulations of hysteretic dynamics with creep phenomenon are presented. Comparison of the numerical results and their experimental counterparts is also presented. It is shown that the creep phenomenon is captured precisely, validating the capability of the proposed model in a range of its potential applications.

Modelling, simulation and applications of longitudinal train dynamics

NASA Astrophysics Data System (ADS)

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.

Clustering effects in ionic polymers: Molecular dynamics simulations.

PubMed

Agrawal, Anupriya; Perahia, Dvora; Grest, Gary S

2015-08-01

Ionic clusters control the structure, dynamics, and transport in soft matter. Incorporating a small fraction of ionizable groups in polymers substantially reduces the mobility of the macromolecules in melts. These ionic groups often associate into random clusters in melts, where the distribution and morphology of the clusters impact the transport in these materials. Here, using molecular dynamic simulations we demonstrate a clear correlation between cluster size and morphology with the polymer mobility in melts of sulfonated polystyrene. We show that in low dielectric media ladderlike clusters that are lower in energy compared with spherical assemblies are formed. Reducing the electrostatic interactions by enhancing the dielectric constant leads to morphological transformation from ladderlike clusters to globular assemblies. Decrease in electrostatic interaction significantly enhances the mobility of the polymer.

PSPs and ERPs: applying the dynamics of post-synaptic potentials to individual units in simulation of temporally extended Event-Related Potential reading data.

PubMed

Laszlo, Sarah; Armstrong, Blair C

2014-05-01

The Parallel Distributed Processing (PDP) framework is built on neural-style computation, and is thus well-suited for simulating the neural implementation of cognition. However, relatively little cognitive modeling work has concerned neural measures, instead focusing on behavior. Here, we extend a PDP model of reading-related components in the Event-Related Potential (ERP) to simulation of the N400 repetition effect. We accomplish this by incorporating the dynamics of cortical post-synaptic potentials--the source of the ERP signal--into the model. Simulations demonstrate that application of these dynamics is critical for model elicitation of repetition effects in the time and frequency domains. We conclude that by advancing a neurocomputational understanding of repetition effects, we are able to posit an interpretation of their source that is both explicitly specified and mechanistically different from the well-accepted cognitive one. Copyright © 2014 Elsevier Inc. All rights reserved.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Torii, Hajime, E-mail: torii.hajime@shizuoka.ac.jp

The intensity of the band at ∼200 cm{sup −1} (∼6 THz) in the Terahertz spectrum of liquid water mainly arises from the modulations of the extent of intermolecular charge transfer through hydrogen bonds, called intermolecular charge fluxes, occurring upon molecular translations along the O…H hydrogen bonds. To obtain reasonable spectral profiles from simulations, it is necessary to effectively incorporate the effects of those intermolecular charge fluxes, but apparently it is not possible by simple classical molecular dynamics simulations with fixed atomic partial charges even if they are amended by molecular induced dipoles due to intermolecular electrostatic interactions. The present paper showsmore » how we can do reasonably correct spectral simulations, without resorting to fully ab initio molecular dynamics.« less

Physical foundation of the fluid particle dynamics method for colloid dynamics simulation.

PubMed

Furukawa, Akira; Tateno, Michio; Tanaka, Hajime

2018-05-16

Colloid dynamics is significantly influenced by many-body hydrodynamic interactions mediated by a suspending fluid. However, theoretical and numerical treatments of such interactions are extremely difficult. To overcome this situation, we developed a fluid particle dynamics (FPD) method [H. Tanaka and T. Araki, Phys. Rev. Lett., 2000, 35, 3523], which is based on two key approximations: (i) a colloidal particle is treated as a highly viscous particle and (ii) the viscosity profile is described by a smooth interfacial profile function. Approximation (i) makes our method free from the solid-fluid boundary condition, significantly simplifying the treatment of many-body hydrodynamic interactions while satisfying the incompressible condition without the Stokes approximation. Approximation (ii) allows us to incorporate an extra degree of freedom in a fluid, e.g., orientational order and concentration, as an additional field variable. Here, we consider two fundamental problems associated with these approximations. One is the introduction of thermal noise and the other is the incorporation of coupling of the colloid surface with an order parameter introduced into a fluid component, which is crucial when considering colloidal particles suspended in a complex fluid. Here, we show that our FPD method makes it possible to simulate colloid dynamics properly while including full hydrodynamic interactions, inertia effects, incompressibility, thermal noise, and additional degrees of freedom of a fluid, which may be relevant for wide applications in colloidal and soft matter science.

Fuzzy integral-based gaze control architecture incorporated with modified-univector field-based navigation for humanoid robots.

PubMed

Yoo, Jeong-Ki; Kim, Jong-Hwan

2012-02-01

When a humanoid robot moves in a dynamic environment, a simple process of planning and following a path may not guarantee competent performance for dynamic obstacle avoidance because the robot acquires limited information from the environment using a local vision sensor. Thus, it is essential to update its local map as frequently as possible to obtain more information through gaze control while walking. This paper proposes a fuzzy integral-based gaze control architecture incorporated with the modified-univector field-based navigation for humanoid robots. To determine the gaze direction, four criteria based on local map confidence, waypoint, self-localization, and obstacles, are defined along with their corresponding partial evaluation functions. Using the partial evaluation values and the degree of consideration for criteria, fuzzy integral is applied to each candidate gaze direction for global evaluation. For the effective dynamic obstacle avoidance, partial evaluation functions about self-localization error and surrounding obstacles are also used for generating virtual dynamic obstacle for the modified-univector field method which generates the path and velocity of robot toward the next waypoint. The proposed architecture is verified through the comparison with the conventional weighted sum-based approach with the simulations using a developed simulator for HanSaRam-IX (HSR-IX).

Langevin Equation for DNA Dynamics

NASA Astrophysics Data System (ADS)

Grych, David; Copperman, Jeremy; Guenza, Marina

Under physiological conditions, DNA oligomers can contain well-ordered helical regions and also flexible single-stranded regions. We describe the site-specific motion of DNA with a modified Rouse-Zimm Langevin equation formalism that describes DNA as a coarse-grained polymeric chain with global structure and local flexibility. The approach has successfully described the protein dynamics in solution and has been extended to nucleic acids. Our approach provides diffusive mode analytical solutions for the dynamics of global rotational diffusion and internal motion. The internal DNA dynamics present a rich energy landscape that accounts for an interior where hydrogen bonds and base-stacking determine structure and experience limited solvent exposure. We have implemented several models incorporating different coarse-grained sites with anisotropic rotation, energy barrier crossing, and local friction coefficients that include a unique internal viscosity and our models reproduce dynamics predicted by atomistic simulations. The models reproduce bond autocorrelation along the sequence as compared to that directly calculated from atomistic molecular dynamics simulations. The Langevin equation approach captures the essence of DNA dynamics without a cumbersome atomistic representation.

Using a Role-Play Simulation Game to Promote Systems Thinking.

PubMed

Young, Judith

2018-01-01

Learning is a dynamic process where the learner discovers new knowledge and constructs new insights. The "Friday Night in the ER" © role-play simulation game facilitates system thinking, data-based decision making, and collaboration. Nurse educators in academe and health care settings can use this game to practice the essential skills of nurse professionals. J Contin Nurs Educ. 2018;49(1):10-11. Copyright 2018, SLACK Incorporated.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pang, Xiaoying; Rybarcyk, Larry

HPSim is a GPU-accelerated online multi-particle beam dynamics simulation tool for ion linacs. It was originally developed for use on the Los Alamos 800-MeV proton linac. It is a “z-code” that contains typical linac beam transport elements. The linac RF-gap transformation utilizes transit-time-factors to calculate the beam acceleration therein. The space-charge effects are computed using the 2D SCHEFF (Space CHarge EFFect) algorithm, which calculates the radial and longitudinal space charge forces for cylindrically symmetric beam distributions. Other space- charge routines to be incorporated include the 3D PICNIC and a 3D Poisson solver. HPSim can simulate beam dynamics in drift tubemore » linacs (DTLs) and coupled cavity linacs (CCLs). Elliptical superconducting cavity (SC) structures will also be incorporated into the code. The computational core of the code is written in C++ and accelerated using the NVIDIA CUDA technology. Users access the core code, which is wrapped in Python/C APIs, via Pythons scripts that enable ease-of-use and automation of the simulations. The overall linac description including the EPICS PV machine control parameters is kept in an SQLite database that also contains calibration and conversion factors required to transform the machine set points into model values used in the simulation.« less

DFTBaby: A software package for non-adiabatic molecular dynamics simulations based on long-range corrected tight-binding TD-DFT(B)

NASA Astrophysics Data System (ADS)

Humeniuk, Alexander; Mitrić, Roland

2017-12-01

A software package, called DFTBaby, is published, which provides the electronic structure needed for running non-adiabatic molecular dynamics simulations at the level of tight-binding DFT. A long-range correction is incorporated to avoid spurious charge transfer states. Excited state energies, their analytic gradients and scalar non-adiabatic couplings are computed using tight-binding TD-DFT. These quantities are fed into a molecular dynamics code, which integrates Newton's equations of motion for the nuclei together with the electronic Schrödinger equation. Non-adiabatic effects are included by surface hopping. As an example, the program is applied to the optimization of excited states and non-adiabatic dynamics of polyfluorene. The python and Fortran source code is available at http://www.dftbaby.chemie.uni-wuerzburg.de.

Software for Engineering Simulations of a Spacecraft

NASA Technical Reports Server (NTRS)

Shireman, Kirk; McSwain, Gene; McCormick, Bernell; Fardelos, Panayiotis

2005-01-01

Spacecraft Engineering Simulation II (SES II) is a C-language computer program for simulating diverse aspects of operation of a spacecraft characterized by either three or six degrees of freedom. A functional model in SES can include a trajectory flight plan; a submodel of a flight computer running navigational and flight-control software; and submodels of the environment, the dynamics of the spacecraft, and sensor inputs and outputs. SES II features a modular, object-oriented programming style. SES II supports event-based simulations, which, in turn, create an easily adaptable simulation environment in which many different types of trajectories can be simulated by use of the same software. The simulation output consists largely of flight data. SES II can be used to perform optimization and Monte Carlo dispersion simulations. It can also be used to perform simulations for multiple spacecraft. In addition to its generic simulation capabilities, SES offers special capabilities for space-shuttle simulations: for this purpose, it incorporates submodels of the space-shuttle dynamics and a C-language version of the guidance, navigation, and control components of the space-shuttle flight software.

METHANOGENESIS AND SULFATE REDUCTION IN CHEMOSTATS: II. MODEL DEVELOPMENT AND VERIFICATION

EPA Science Inventory

A comprehensive dynamic model is presented that simulates methanogenesis and sulfate reduction in a continuously stirred tank reactor (CSTR). This model incorporates the complex chemistry of anaerobic systems. A salient feature of the model is its ability to predict the effluent ...

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tian, Wei; Sevilla, Thomas Alonso; Zuo, Wangda

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

Participatory System Dynamics Modeling: Increasing Stakeholder Engagement and Precision to Improve Implementation Planning in Systems.

PubMed

Zimmerman, Lindsey; Lounsbury, David W; Rosen, Craig S; Kimerling, Rachel; Trafton, Jodie A; Lindley, Steven E

2016-11-01

Implementation planning typically incorporates stakeholder input. Quality improvement efforts provide data-based feedback regarding progress. Participatory system dynamics modeling (PSD) triangulates stakeholder expertise, data and simulation of implementation plans prior to attempting change. Frontline staff in one VA outpatient mental health system used PSD to examine policy and procedural "mechanisms" they believe underlie local capacity to implement evidence-based psychotherapies (EBPs) for PTSD and depression. We piloted the PSD process, simulating implementation plans to improve EBP reach. Findings indicate PSD is a feasible, useful strategy for building stakeholder consensus, and may save time and effort as compared to trial-and-error EBP implementation planning.

Topology optimization for nonlinear dynamic problems: Considerations for automotive crashworthiness

NASA Astrophysics Data System (ADS)

Kaushik, Anshul; Ramani, Anand

2014-04-01

Crashworthiness of automotive structures is most often engineered after an optimal topology has been arrived at using other design considerations. This study is an attempt to incorporate crashworthiness requirements upfront in the topology synthesis process using a mathematically consistent framework. It proposes the use of equivalent linear systems from the nonlinear dynamic simulation in conjunction with a discrete-material topology optimizer. Velocity and acceleration constraints are consistently incorporated in the optimization set-up. Issues specific to crash problems due to the explicit solution methodology employed, nature of the boundary conditions imposed on the structure, etc. are discussed and possible resolutions are proposed. A demonstration of the methodology on two-dimensional problems that address some of the structural requirements and the types of loading typical of frontal and side impact is provided in order to show that this methodology has the potential for topology synthesis incorporating crashworthiness requirements.

Modelling of Dynamic Rock Fracture Process with a Rate-Dependent Combined Continuum Damage-Embedded Discontinuity Model Incorporating Microstructure

NASA Astrophysics Data System (ADS)

Saksala, Timo

2016-10-01

This paper deals with numerical modelling of rock fracture under dynamic loading. For this end, a combined continuum damage-embedded discontinuity model is applied in finite element modelling of crack propagation in rock. In this model, the strong loading rate sensitivity of rock is captured by the rate-dependent continuum scalar damage model that controls the pre-peak nonlinear hardening part of rock behaviour. The post-peak exponential softening part of the rock behaviour is governed by the embedded displacement discontinuity model describing the mode I, mode II and mixed mode fracture of rock. Rock heterogeneity is incorporated in the present approach by random description of the rock mineral texture based on the Voronoi tessellation. The model performance is demonstrated in numerical examples where the uniaxial tension and compression tests on rock are simulated. Finally, the dynamic three-point bending test of a semicircular disc is simulated in order to show that the model correctly predicts the strain rate-dependent tensile strengths as well as the failure modes of rock in this test. Special emphasis is laid on modelling the loading rate sensitivity of tensile strength of Laurentian granite.

High accuracy mantle convection simulation through modern numerical methods - II: realistic models and problems

NASA Astrophysics Data System (ADS)

Heister, Timo; Dannberg, Juliane; Gassmöller, Rene; Bangerth, Wolfgang

2017-08-01

Computations have helped elucidate the dynamics of Earth's mantle for several decades already. The numerical methods that underlie these simulations have greatly evolved within this time span, and today include dynamically changing and adaptively refined meshes, sophisticated and efficient solvers, and parallelization to large clusters of computers. At the same time, many of the methods - discussed in detail in a previous paper in this series - were developed and tested primarily using model problems that lack many of the complexities that are common to the realistic models our community wants to solve today. With several years of experience solving complex and realistic models, we here revisit some of the algorithm designs of the earlier paper and discuss the incorporation of more complex physics. In particular, we re-consider time stepping and mesh refinement algorithms, evaluate approaches to incorporate compressibility, and discuss dealing with strongly varying material coefficients, latent heat, and how to track chemical compositions and heterogeneities. Taken together and implemented in a high-performance, massively parallel code, the techniques discussed in this paper then allow for high resolution, 3-D, compressible, global mantle convection simulations with phase transitions, strongly temperature dependent viscosity and realistic material properties based on mineral physics data.

Anatomically-Aided PET Reconstruction Using the Kernel Method

PubMed Central

Hutchcroft, Will; Wang, Guobao; Chen, Kevin T.; Catana, Ciprian; Qi, Jinyi

2016-01-01

This paper extends the kernel method that was proposed previously for dynamic PET reconstruction, to incorporate anatomical side information into the PET reconstruction model. In contrast to existing methods that incorporate anatomical information using a penalized likelihood framework, the proposed method incorporates this information in the simpler maximum likelihood (ML) formulation and is amenable to ordered subsets. The new method also does not require any segmentation of the anatomical image to obtain edge information. We compare the kernel method with the Bowsher method for anatomically-aided PET image reconstruction through a simulated data set. Computer simulations demonstrate that the kernel method offers advantages over the Bowsher method in region of interest (ROI) quantification. Additionally the kernel method is applied to a 3D patient data set. The kernel method results in reduced noise at a matched contrast level compared with the conventional ML expectation maximization (EM) algorithm. PMID:27541810

Anatomically-aided PET reconstruction using the kernel method.

PubMed

Hutchcroft, Will; Wang, Guobao; Chen, Kevin T; Catana, Ciprian; Qi, Jinyi

2016-09-21

This paper extends the kernel method that was proposed previously for dynamic PET reconstruction, to incorporate anatomical side information into the PET reconstruction model. In contrast to existing methods that incorporate anatomical information using a penalized likelihood framework, the proposed method incorporates this information in the simpler maximum likelihood (ML) formulation and is amenable to ordered subsets. The new method also does not require any segmentation of the anatomical image to obtain edge information. We compare the kernel method with the Bowsher method for anatomically-aided PET image reconstruction through a simulated data set. Computer simulations demonstrate that the kernel method offers advantages over the Bowsher method in region of interest quantification. Additionally the kernel method is applied to a 3D patient data set. The kernel method results in reduced noise at a matched contrast level compared with the conventional ML expectation maximization algorithm.

Anatomically-aided PET reconstruction using the kernel method

NASA Astrophysics Data System (ADS)

Hutchcroft, Will; Wang, Guobao; Chen, Kevin T.; Catana, Ciprian; Qi, Jinyi

2016-09-01

This paper extends the kernel method that was proposed previously for dynamic PET reconstruction, to incorporate anatomical side information into the PET reconstruction model. In contrast to existing methods that incorporate anatomical information using a penalized likelihood framework, the proposed method incorporates this information in the simpler maximum likelihood (ML) formulation and is amenable to ordered subsets. The new method also does not require any segmentation of the anatomical image to obtain edge information. We compare the kernel method with the Bowsher method for anatomically-aided PET image reconstruction through a simulated data set. Computer simulations demonstrate that the kernel method offers advantages over the Bowsher method in region of interest quantification. Additionally the kernel method is applied to a 3D patient data set. The kernel method results in reduced noise at a matched contrast level compared with the conventional ML expectation maximization algorithm.

Ab initio molecular dynamics with nuclear quantum effects at classical cost: Ring polymer contraction for density functional theory.

PubMed

Marsalek, Ondrej; Markland, Thomas E

2016-02-07

Path integral molecular dynamics simulations, combined with an ab initio evaluation of interactions using electronic structure theory, incorporate the quantum mechanical nature of both the electrons and nuclei, which are essential to accurately describe systems containing light nuclei. However, path integral simulations have traditionally required a computational cost around two orders of magnitude greater than treating the nuclei classically, making them prohibitively costly for most applications. Here we show that the cost of path integral simulations can be dramatically reduced by extending our ring polymer contraction approach to ab initio molecular dynamics simulations. By using density functional tight binding as a reference system, we show that our ring polymer contraction scheme gives rapid and systematic convergence to the full path integral density functional theory result. We demonstrate the efficiency of this approach in ab initio simulations of liquid water and the reactive protonated and deprotonated water dimer systems. We find that the vast majority of the nuclear quantum effects are accurately captured using contraction to just the ring polymer centroid, which requires the same number of density functional theory calculations as a classical simulation. Combined with a multiple time step scheme using the same reference system, which allows the time step to be increased, this approach is as fast as a typical classical ab initio molecular dynamics simulation and 35× faster than a full path integral calculation, while still exactly including the quantum sampling of nuclei. This development thus offers a route to routinely include nuclear quantum effects in ab initio molecular dynamics simulations at negligible computational cost.

Bi-enhanced N incorporation in GaAsNBi alloys

DOE PAGES

Occena, J.; Jen, T.; Rizzi, E. E.; ...

2017-06-12

We have examined the influence of bismuth (Bi) and nitrogen (N) fluxes on N and Bi incorporation during molecular-beam epitaxy of GaAs 1-x-yN xBi y alloys. The incorporation of Bi is found to be independent of N flux, while the total N incorporation and the fraction of N atoms occupying non-substitutional lattice sites increase with increasing Bi flux. A comparison of channeling nuclear reaction analysis along the [100], [110], and [111] directions with Monte Carlo-Molecular Dynamics simulations indicates that the non-substitutional N primarily incorporate as (N-As) As interstitial complexes. We discuss the influence of Bi adatoms on the formation ofmore » arsenic-terminated [110]-oriented step-edges and the resulting enhancement in total N incorporation via the formation of additional (N-As) As.« less

Store Separation Simulation of the Penguin Missile from Helicopters

DTIC Science & Technology

2006-05-01

Fin Sections – Parent Aircraft Aerodynamic Modeling • Fuselage • Wing and Pylon – Flight Simulation Features • Eqns. Of Motion • Ejectors , Thrust ...model – Lanyard model – Models for ejectors , thrust , mass, etc… – Helicopter rotor wake model – Penguin wing deployment dynamics – Penguin wing roll...umbilical, wing roll tabs, time dependent thrust and mass properties, and the incorporation of a realistic autopilot. The modeling of the unique

A Novel Interfacing Technique for Distributed Hybrid Simulations Combining EMT and Transient Stability Models

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shu, Dewu; Xie, Xiaorong; Jiang, Qirong

With steady increase of power electronic devices and nonlinear dynamic loads in large scale AC/DC systems, the traditional hybrid simulation method, which incorporates these components into a single EMT subsystem and hence causes great difficulty for network partitioning and significant deterioration in simulation efficiency. To resolve these issues, a novel distributed hybrid simulation method is proposed in this paper. The key to realize this method is a distinct interfacing technique, which includes: i) a new approach based on the two-level Schur complement to update the interfaces by taking full consideration of the couplings between different EMT subsystems; and ii) amore » combined interaction protocol to further improve the efficiency while guaranteeing the simulation accuracy. The advantages of the proposed method in terms of both efficiency and accuracy have been verified by using it for the simulation study of an AC/DC hybrid system including a two-terminal VSC-HVDC and nonlinear dynamic loads.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Occena, J.; Jen, T.; Rizzi, E. E.

We have examined the influence of bismuth (Bi) and nitrogen (N) fluxes on N and Bi incorporation during molecular-beam epitaxy of GaAs 1-x-yN xBi y alloys. The incorporation of Bi is found to be independent of N flux, while the total N incorporation and the fraction of N atoms occupying non-substitutional lattice sites increase with increasing Bi flux. A comparison of channeling nuclear reaction analysis along the [100], [110], and [111] directions with Monte Carlo-Molecular Dynamics simulations indicates that the non-substitutional N primarily incorporate as (N-As) As interstitial complexes. We discuss the influence of Bi adatoms on the formation ofmore » arsenic-terminated [110]-oriented step-edges and the resulting enhancement in total N incorporation via the formation of additional (N-As) As.« less

Design and dynamic simulation of a fixed pitch 56 kW wind turbine drive train with a continuously variable transmission

NASA Technical Reports Server (NTRS)

Gallo, C.; Kasuba, R.; Pintz, A.; Spring, J.

1986-01-01

The dynamic analysis of a horizontal axis fixed pitch wind turbine generator (WTG) rated at 56 kW is discussed. A mechanical Continuously Variable Transmission (CVT) was incorporated in the drive train to provide variable speed operation capability. One goal of the dynamic analysis was to determine if variable speed operation, by means of a mechanical CVT, is capable of capturing the transient power in the WTG/wind environment. Another goal was to determine the extent of power regulation possible with CVT operation.

Dynamic analysis of space structures including elastic, multibody, and control behavior

NASA Technical Reports Server (NTRS)

Pinson, Larry; Soosaar, Keto

1989-01-01

The problem is to develop analysis methods, modeling stategies, and simulation tools to predict with assurance the on-orbit performance and integrity of large complex space structures that cannot be verified on the ground. The problem must incorporate large reliable structural models, multi-body flexible dynamics, multi-tier controller interaction, environmental models including 1g and atmosphere, various on-board disturbances, and linkage to mission-level performance codes. All areas are in serious need of work, but the weakest link is multi-body flexible dynamics.

Accessing defect dynamics using intense, nanosecond pulsed ion beams

DOE Office of Scientific and Technical Information (OSTI.GOV)

Persaud, A.; Barnard, J. J.; Guo, H.

2015-06-18

Gaining in-situ access to relaxation dynamics of radiation induced defects will lead to a better understanding of materials and is important for the verification of theoretical models and simulations. We show preliminary results from experiments at the new Neutralized Drift Compression Experiment (NDCX-II) at Lawrence Berkeley National Laboratory that will enable in-situ access to defect dynamics through pump-probe experiments. Here, the unique capabilities of the NDCX-II accelerator to generate intense, nanosecond pulsed ion beams are utilized. Preliminary data of channeling experiments using lithium and potassium ions and silicon membranes are shown. We compare these data to simulation results using Crystalmore » Trim. Furthermore, we discuss the improvements to the accelerator to higher performance levels and the new diagnostics tools that are being incorporated.« less

Thermal Conductivity of Single-Walled Carbon Nanotube with Internal Heat Source Studied by Molecular Dynamics Simulation

NASA Astrophysics Data System (ADS)

Li, Yuan-Wei; Cao, Bing-Yang

2013-12-01

The thermal conductivity of (5, 5) single-walled carbon nanotubes (SWNTs) with an internal heat source is investigated by using nonequilibrium molecular dynamics (NEMD) simulation incorporating uniform heat source and heat source-and-sink schemes. Compared with SWNTs without an internal heat source, i.e., by a fixed-temperature difference scheme, the thermal conductivity of SWNTs with an internal heat source is much lower, by as much as half in some cases, though it still increases with an increase of the tube length. Based on the theory of phonon dynamics, a function called the phonon free path distribution is defined to develop a simple one-dimensional heat conduction model considering an internal heat source, which can explain diffusive-ballistic heat transport in carbon nanotubes well.

Clustering effects in ionic polymers: Molecular dynamics simulations

DOE PAGES

Agrawal, Anupriya; Perahia, Dvora; Grest, Gary S.

2015-08-18

Ionic clusters control the structure, dynamics, and transport in soft matter. Incorporating a small fraction of ionizable groups in polymers substantially reduces the mobility of the macromolecules in melts. Furthermore, these ionic groups often associate into random clusters in melts, where the distribution and morphology of the clusters impact the transport in these materials. Here, using molecular dynamic simulations we demonstrate a clear correlation between cluster size and morphology with the polymer mobility in melts of sulfonated polystyrene. We show that in low dielectric media ladderlike clusters that are lower in energy compared with spherical assemblies are formed. Reducing themore » electrostatic interactions by enhancing the dielectric constant leads to morphological transformation from ladderlike clusters to globular assemblies. Finally, decrease in electrostatic interaction significantly enhances the mobility of the polymer.« less

Alternative Stable States, Coral Reefs, and Smooth Dynamics with a Kick.

PubMed

Ippolito, Stephen; Naudot, Vincent; Noonburg, Erik G

2016-03-01

We consider a computer simulation, which was found to be faithful to time series data for Caribbean coral reefs, and an analytical model to help understand the dynamics of the simulation. The analytical model is a system of ordinary differential equations (ODE), and the authors claim this model demonstrates the existence of alternative stable states. The existence of an alternative stable state should consider a sudden shift in coral and macroalgae populations, while the grazing rate remains constant. The results of such shifts, however, are often confounded by changes in grazing rate. Although the ODE suggest alternative stable states, the ODE need modification to explicitly account for shifts or discrete events such as hurricanes. The goal of this paper will be to study the simulation dynamics through a simplified analytical representation. We proceed by modifying the original analytical model through incorporating discrete changes into the ODE. We then analyze the resulting dynamics and their bifurcations with respect to changes in grazing rate and hurricane frequency. In particular, a "kick" enabling the ODE to consider impulse events is added. Beyond adding a "kick" we employ the grazing function that is suggested by the simulation. The extended model was fit to the simulation data to support its use and predicts the existence cycles depending nonlinearly on grazing rates and hurricane frequency. These cycles may bring new insights into consideration for reef health, restoration and dynamics.

Preliminary assessment of the robustness of dynamic inversion based flight control laws

NASA Technical Reports Server (NTRS)

Snell, S. A.

1992-01-01

Dynamic-inversion-based flight control laws present an attractive alternative to conventional gain-scheduled designs for high angle-of-attack maneuvering, where nonlinearities dominate the dynamics. Dynamic inversion is easily applied to the aircraft dynamics requiring a knowledge of the nonlinear equations of motion alone, rather than an extensive set of linearizations. However, the robustness properties of the dynamic inversion are questionable especially when considering the uncertainties involved with the aerodynamic database during post-stall flight. This paper presents a simple analysis and some preliminary results of simulations with a perturbed database. It is shown that incorporating integrators into the control loops helps to improve the performance in the presence of these perturbations.

Mapping the Protein Fold Universe Using the CamTube Force Field in Molecular Dynamics Simulations.

PubMed

Kukic, Predrag; Kannan, Arvind; Dijkstra, Maurits J J; Abeln, Sanne; Camilloni, Carlo; Vendruscolo, Michele

2015-10-01

It has been recently shown that the coarse-graining of the structures of polypeptide chains as self-avoiding tubes can provide an effective representation of the conformational space of proteins. In order to fully exploit the opportunities offered by such a 'tube model' approach, we present here a strategy to combine it with molecular dynamics simulations. This strategy is based on the incorporation of the 'CamTube' force field into the Gromacs molecular dynamics package. By considering the case of a 60-residue polyvaline chain, we show that CamTube molecular dynamics simulations can comprehensively explore the conformational space of proteins. We obtain this result by a 20 μs metadynamics simulation of the polyvaline chain that recapitulates the currently known protein fold universe. We further show that, if residue-specific interaction potentials are added to the CamTube force field, it is possible to fold a protein into a topology close to that of its native state. These results illustrate how the CamTube force field can be used to explore efficiently the universe of protein folds with good accuracy and very limited computational cost.

Mapping the Protein Fold Universe Using the CamTube Force Field in Molecular Dynamics Simulations

PubMed Central

Dijkstra, Maurits J. J.; Abeln, Sanne; Camilloni, Carlo; Vendruscolo, Michele

2015-01-01

It has been recently shown that the coarse-graining of the structures of polypeptide chains as self-avoiding tubes can provide an effective representation of the conformational space of proteins. In order to fully exploit the opportunities offered by such a ‘tube model’ approach, we present here a strategy to combine it with molecular dynamics simulations. This strategy is based on the incorporation of the ‘CamTube’ force field into the Gromacs molecular dynamics package. By considering the case of a 60-residue polyvaline chain, we show that CamTube molecular dynamics simulations can comprehensively explore the conformational space of proteins. We obtain this result by a 20 μs metadynamics simulation of the polyvaline chain that recapitulates the currently known protein fold universe. We further show that, if residue-specific interaction potentials are added to the CamTube force field, it is possible to fold a protein into a topology close to that of its native state. These results illustrate how the CamTube force field can be used to explore efficiently the universe of protein folds with good accuracy and very limited computational cost. PMID:26505754

Brownian dynamics simulations of lipid bilayer membrane with hydrodynamic interactions in LAMMPS

NASA Astrophysics Data System (ADS)

Fu, Szu-Pei; Young, Yuan-Nan; Peng, Zhangli; Yuan, Hongyan

2016-11-01

Lipid bilayer membranes have been extensively studied by coarse-grained molecular dynamics simulations. Numerical efficiencies have been reported in the cases of aggressive coarse-graining, where several lipids are coarse-grained into a particle of size 4 6 nm so that there is only one particle in the thickness direction. Yuan et al. proposed a pair-potential between these one-particle-thick coarse-grained lipid particles to capture the mechanical properties of a lipid bilayer membrane (such as gel-fluid-gas phase transitions of lipids, diffusion, and bending rigidity). In this work we implement such interaction potential in LAMMPS to simulate large-scale lipid systems such as vesicles and red blood cells (RBCs). We also consider the effect of cytoskeleton on the lipid membrane dynamics as a model for red blood cell (RBC) dynamics, and incorporate coarse-grained water molecules to account for hydrodynamic interactions. The interaction between the coarse-grained water molecules (explicit solvent molecules) is modeled as a Lennard-Jones (L-J) potential. We focus on two sets of LAMMPS simulations: 1. Vesicle shape transitions with varying enclosed volume; 2. RBC shape transitions with different enclosed volume. This work is funded by NSF under Grant DMS-1222550.

Brownian dynamics simulations of lipid bilayer membrane with hydrodynamic interactions in LAMMPS

NASA Astrophysics Data System (ADS)

Fu, Szu-Pei; Young, Yuan-Nan; Peng, Zhangli; Yuan, Hongyan

Lipid bilayer membranes have been extensively studied by coarse-grained molecular dynamics simulations. Numerical efficiency has been reported in the cases of aggressive coarse-graining, where several lipids are coarse-grained into a particle of size 4 6 nm so that there is only one particle in the thickness direction. Yuan et al. proposed a pair-potential between these one-particle-thick coarse-grained lipid particles to capture the mechanical properties of a lipid bilayer membrane (such as gel-fluid-gas phase transitions of lipids, diffusion, and bending rigidity). In this work we implement such interaction potential in LAMMPS to simulate large-scale lipid systems such as vesicles and red blood cells (RBCs). We also consider the effect of cytoskeleton on the lipid membrane dynamics as a model for red blood cell (RBC) dynamics, and incorporate coarse-grained water molecules to account for hydrodynamic interactions. The interaction between the coarse-grained water molecules (explicit solvent molecules) is modeled as a Lennard-Jones (L-J) potential. We focus on two sets of LAMMPS simulations: 1. Vesicle shape transitions with varying enclosed volume; 2. RBC shape transitions with different enclosed volume.

Stimulated Raman signals at conical intersections: Ab initio surface hopping simulation protocol with direct propagation of the nuclear wave function

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kowalewski, Markus, E-mail: mkowalew@uci.edu; Mukamel, Shaul, E-mail: smukamel@uci.edu

2015-07-28

Femtosecond Stimulated Raman Spectroscopy (FSRS) signals that monitor the excited state conical intersections dynamics of acrolein are simulated. An effective time dependent Hamiltonian for two C—H vibrational marker bands is constructed on the fly using a local mode expansion combined with a semi-classical surface hopping simulation protocol. The signals are obtained by a direct forward and backward propagation of the vibrational wave function on a numerical grid. Earlier work is extended to fully incorporate the anharmonicities and intermode couplings.

Simulation of genotype-by-environment interactions on irrigated soybean yields in the U.S. Midsouth

USDA-ARS?s Scientific Manuscript database

Dynamic crop models that incorporate the effect of environmental variables can potentially explain yield differences associated with location, year, planting date, and cultivars with different growing cycles. Soybean (Glycine max (L.) Mer.) cultivar coefficients for the DSSAT-CROPGRO model were cali...

Incorporating historical ecosystem diversity into conservation planning efforts in grass and shrub ecosystems

Treesearch

Amy C. Ganguli; Johathan B. Haufler; Carolyn A. Mehl; Jimmie D. Chew

2011-01-01

Understanding historical ecosystem diversity and wildlife habitat quality can provide a useful reference for managing and restoring rangeland ecosystems. We characterized historical ecosystem diversity using available empirical data, expert opinion, and the spatially explicit vegetation dynamics model SIMPPLLE (SIMulating Vegetative Patterns and Processes at Landscape...

Stochastic Modelling, Analysis, and Simulations of the Solar Cycle Dynamic Process

NASA Astrophysics Data System (ADS)

Turner, Douglas C.; Ladde, Gangaram S.

2018-03-01

Analytical solutions, discretization schemes and simulation results are presented for the time delay deterministic differential equation model of the solar dynamo presented by Wilmot-Smith et al. In addition, this model is extended under stochastic Gaussian white noise parametric fluctuations. The introduction of stochastic fluctuations incorporates variables affecting the dynamo process in the solar interior, estimation error of parameters, and uncertainty of the α-effect mechanism. Simulation results are presented and analyzed to exhibit the effects of stochastic parametric volatility-dependent perturbations. The results generalize and extend the work of Hazra et al. In fact, some of these results exhibit the oscillatory dynamic behavior generated by the stochastic parametric additative perturbations in the absence of time delay. In addition, the simulation results of the modified stochastic models influence the change in behavior of the very recently developed stochastic model of Hazra et al.

The Development of Directional Decohesion Finite Elements for Multiscale Failure Analysis of Metallic Polycrystals

NASA Technical Reports Server (NTRS)

Saether, Erik; Glaessgen, Edward H.

2009-01-01

Atomistic simulations of intergranular fracture have indicated that grain-scale crack growth in polycrystalline metals can be direction dependent. At these material length scales, the atomic environment greatly influences the nature of intergranular crack propagation, through either brittle or ductile mechanisms, that are a function of adjacent grain orientation and direction of crack propagation. Methods have been developed to obtain cohesive zone models (CZM) directly from molecular dynamics simulations. These CZMs may be incorporated into decohesion finite element formulations to simulate fracture at larger length scales. A new directional decohesion element is presented that calculates the direction of Mode I opening and incorporates a material criterion for dislocation emission based on the local crystallographic environment to automatically select the CZM that best represents crack growth. The simulation of fracture in 2-D and 3-D aluminum polycrystals is used to illustrate the effect of parameterized CZMs and the effectiveness of directional decohesion finite elements.

Object oriented studies into artificial space debris

NASA Technical Reports Server (NTRS)

Adamson, J. M.; Marshall, G.

1988-01-01

A prototype simulation is being developed under contract to the Royal Aerospace Establishment (RAE), Farnborough, England, to assist in the discrimination of artificial space objects/debris. The methodology undertaken has been to link Object Oriented programming, intelligent knowledge based system (IKBS) techniques and advanced computer technology with numeric analysis to provide a graphical, symbolic simulation. The objective is to provide an additional layer of understanding on top of conventional classification methods. Use is being made of object and rule based knowledge representation, multiple reasoning, truth maintenance and uncertainty. Software tools being used include Knowledge Engineering Environment (KEE) and SymTactics for knowledge representation. Hooks are being developed within the SymTactics framework to incorporate mathematical models describing orbital motion and fragmentation. Penetration and structural analysis can also be incorporated. SymTactics is an Object Oriented discrete event simulation tool built as a domain specific extension to the KEE environment. The tool provides facilities for building, debugging and monitoring dynamic (military) simulations.

An adaptive transmission protocol for managing dynamic shared states in collaborative surgical simulation.

PubMed

Qin, J; Choi, K S; Ho, Simon S M; Heng, P A

2008-01-01

A force prediction algorithm is proposed to facilitate virtual-reality (VR) based collaborative surgical simulation by reducing the effect of network latencies. State regeneration is used to correct the estimated prediction. This algorithm is incorporated into an adaptive transmission protocol in which auxiliary features such as view synchronization and coupling control are equipped to ensure the system consistency. We implemented this protocol using multi-threaded technique on a cluster-based network architecture.

Incorporating human-water dynamics in a hyper-resolution land surface model

NASA Astrophysics Data System (ADS)

Vergopolan, N.; Chaney, N.; Wanders, N.; Sheffield, J.; Wood, E. F.

2017-12-01

The increasing demand for water, energy, and food is leading to unsustainable groundwater and surface water exploitation. As a result, the human interactions with the environment, through alteration of land and water resources dynamics, need to be reflected in hydrologic and land surface models (LSMs). Advancements in representing human-water dynamics still leave challenges related to the lack of water use data, water allocation algorithms, and modeling scales. This leads to an over-simplistic representation of human water use in large-scale models; this is in turn leads to an inability to capture extreme events signatures and to provide reliable information at stakeholder-level spatial scales. The emergence of hyper-resolution models allows one to address these challenges by simulating the hydrological processes and interactions with the human impacts at field scales. We integrated human-water dynamics into HydroBlocks - a hyper-resolution, field-scale resolving LSM. HydroBlocks explicitly solves the field-scale spatial heterogeneity of land surface processes through interacting hydrologic response units (HRUs); and its HRU-based model parallelization allows computationally efficient long-term simulations as well as ensemble predictions. The implemented human-water dynamics include groundwater and surface water abstraction to meet agricultural, domestic and industrial water demands. Furthermore, a supply-demand water allocation scheme based on relative costs helps to determine sectoral water use requirements and tradeoffs. A set of HydroBlocks simulations over the Midwest United States (daily, at 30-m spatial resolution for 30 years) are used to quantify the irrigation impacts on water availability. The model captures large reductions in total soil moisture and water table levels, as well as spatiotemporal changes in evapotranspiration and runoff peaks, with their intensity related to the adopted water management strategy. By incorporating human-water dynamics in a hyper-resolution LSM this work allows for progress on hydrological monitoring and predictions, as well as drought preparedness and water impact assessments at relevant decision-making scales.

Solving protein structures using short-distance cross-linking constraints as a guide for discrete molecular dynamics simulations

PubMed Central

Brodie, Nicholas I.; Popov, Konstantin I.; Petrotchenko, Evgeniy V.; Dokholyan, Nikolay V.; Borchers, Christoph H.

2017-01-01

We present an integrated experimental and computational approach for de novo protein structure determination in which short-distance cross-linking data are incorporated into rapid discrete molecular dynamics (DMD) simulations as constraints, reducing the conformational space and achieving the correct protein folding on practical time scales. We tested our approach on myoglobin and FK506 binding protein—models for α helix–rich and β sheet–rich proteins, respectively—and found that the lowest-energy structures obtained were in agreement with the crystal structure, hydrogen-deuterium exchange, surface modification, and long-distance cross-linking validation data. Our approach is readily applicable to other proteins with unknown structures. PMID:28695211

Solving protein structures using short-distance cross-linking constraints as a guide for discrete molecular dynamics simulations.

PubMed

Brodie, Nicholas I; Popov, Konstantin I; Petrotchenko, Evgeniy V; Dokholyan, Nikolay V; Borchers, Christoph H

2017-07-01

We present an integrated experimental and computational approach for de novo protein structure determination in which short-distance cross-linking data are incorporated into rapid discrete molecular dynamics (DMD) simulations as constraints, reducing the conformational space and achieving the correct protein folding on practical time scales. We tested our approach on myoglobin and FK506 binding protein-models for α helix-rich and β sheet-rich proteins, respectively-and found that the lowest-energy structures obtained were in agreement with the crystal structure, hydrogen-deuterium exchange, surface modification, and long-distance cross-linking validation data. Our approach is readily applicable to other proteins with unknown structures.

Flexible rotor dynamics analysis

NASA Technical Reports Server (NTRS)

Shen, F. A.

1973-01-01

A digital computer program was developed to analyze the general nonaxisymmetric and nonsynchronous transient and steady-state rotor dynamic performance of a bending- and shear-wise flexible rotor-bearing system under various operating conditions. The effects of rotor material mechanical hysteresis, rotor torsion flexibility, transverse effects of rotor axial and torsional loading and the anisotropic, in-phase and out-of-phase bearing stiffness and damping force and moment coefficients were included in the program to broaden its capability. An optimum solution method was found and incorporated in the computer program. Computer simulation of experimental data was made and qualitative agreements observed. The mathematical formulations, computer program verification, test data simulation, and user instruction was presented and discussed.

Identification of Deleterious Mutations in Myostatin Gene of Rohu Carp (Labeo rohita) Using Modeling and Molecular Dynamic Simulation Approaches

PubMed Central

Rasal, Kiran Dashrath; Chakrapani, Vemulawada; Patra, Swagat Kumar; Mohapatra, Shibani D.; Nayak, Swapnarani; Jena, Sasmita; Sundaray, Jitendra Kumar; Jayasankar, Pallipuram; Barman, Hirak Kumar

2016-01-01

The myostatin (MSTN) is a known negative growth regulator of skeletal muscle. The mutated myostatin showed a double-muscular phenotype having a positive significance for the farmed animals. Consequently, adequate information is not available in the teleosts, including farmed rohu carp, Labeo rohita. In the absence of experimental evidence, computational algorithms were utilized in predicting the impact of point mutation of rohu myostatin, especially its structural and functional relationships. The four mutations were generated at different positions (p.D76A, p.Q204P, p.C312Y, and p.D313A) of MSTN protein of rohu. The impacts of each mutant were analyzed using SIFT, I-Mutant 2.0, PANTHER, and PROVEAN, wherein two substitutions (p.D76A and p.Q204P) were predicted as deleterious. The comparative structural analysis of each mutant protein with the native was explored using 3D modeling as well as molecular-dynamic simulation techniques. The simulation showed altered dynamic behaviors concerning RMSD and RMSF, for either p.D76A or p.Q204P substitution, when compared with the native counterpart. Interestingly, incorporated two mutations imposed a significant negative impact on protein structure and stability. The present study provided the first-hand information in identifying possible amino acids, where mutations could be incorporated into MSTN gene of rohu carp including other carps for undertaking further in vivo studies. PMID:27019850

Identification of Deleterious Mutations in Myostatin Gene of Rohu Carp (Labeo rohita) Using Modeling and Molecular Dynamic Simulation Approaches.

PubMed

Rasal, Kiran Dashrath; Chakrapani, Vemulawada; Patra, Swagat Kumar; Mohapatra, Shibani D; Nayak, Swapnarani; Jena, Sasmita; Sundaray, Jitendra Kumar; Jayasankar, Pallipuram; Barman, Hirak Kumar

2016-01-01

The myostatin (MSTN) is a known negative growth regulator of skeletal muscle. The mutated myostatin showed a double-muscular phenotype having a positive significance for the farmed animals. Consequently, adequate information is not available in the teleosts, including farmed rohu carp, Labeo rohita. In the absence of experimental evidence, computational algorithms were utilized in predicting the impact of point mutation of rohu myostatin, especially its structural and functional relationships. The four mutations were generated at different positions (p.D76A, p.Q204P, p.C312Y, and p.D313A) of MSTN protein of rohu. The impacts of each mutant were analyzed using SIFT, I-Mutant 2.0, PANTHER, and PROVEAN, wherein two substitutions (p.D76A and p.Q204P) were predicted as deleterious. The comparative structural analysis of each mutant protein with the native was explored using 3D modeling as well as molecular-dynamic simulation techniques. The simulation showed altered dynamic behaviors concerning RMSD and RMSF, for either p.D76A or p.Q204P substitution, when compared with the native counterpart. Interestingly, incorporated two mutations imposed a significant negative impact on protein structure and stability. The present study provided the first-hand information in identifying possible amino acids, where mutations could be incorporated into MSTN gene of rohu carp including other carps for undertaking further in vivo studies.

Simulating the Response of a Composite Honeycomb Energy Absorber. Part 1; Dynamic Crushing of Components and Multi-Terrain Impacts

NASA Technical Reports Server (NTRS)

Jackson, Karen E.; Fasanella, Edwin L.; Polanco, Michael A.

2012-01-01

This paper describes the experimental and analytical evaluation of an externally deployable composite honeycomb structure that is designed to attenuate impact energy during helicopter crashes. The concept, designated the Deployable Energy Absorber (DEA), utilizes an expandable Kevlar (Registered Trademark) honeycomb to dissipate kinetic energy through crushing. The DEA incorporates a unique flexible hinge design that allows the honeycomb to be packaged and stowed until needed for deployment. Experimental evaluation of the DEA included dynamic crush tests of multi-cell components and vertical drop tests of a composite fuselage section, retrofitted with DEA blocks, onto multi-terrain. Finite element models of the test articles were developed and simulations were performed using the transient dynamic code, LSDYNA (Registered Trademark). In each simulation, the DEA was represented using shell elements assigned two different material properties: Mat 24, an isotropic piecewise linear plasticity model, and Mat 58, a continuum damage mechanics model used to represent laminated composite fabrics. DEA model development and test-analysis comparisons are presented.

An Agent-Based Modeling Framework and Application for the Generic Nuclear Fuel Cycle

NASA Astrophysics Data System (ADS)

Gidden, Matthew J.

Key components of a novel methodology and implementation of an agent-based, dynamic nuclear fuel cycle simulator, Cyclus , are presented. The nuclear fuel cycle is a complex, physics-dependent supply chain. To date, existing dynamic simulators have not treated constrained fuel supply, time-dependent, isotopic-quality based demand, or fuel fungibility particularly well. Utilizing an agent-based methodology that incorporates sophisticated graph theory and operations research techniques can overcome these deficiencies. This work describes a simulation kernel and agents that interact with it, highlighting the Dynamic Resource Exchange (DRE), the supply-demand framework at the heart of the kernel. The key agent-DRE interaction mechanisms are described, which enable complex entity interaction through the use of physics and socio-economic models. The translation of an exchange instance to a variant of the Multicommodity Transportation Problem, which can be solved feasibly or optimally, follows. An extensive investigation of solution performance and fidelity is then presented. Finally, recommendations for future users of Cyclus and the DRE are provided.

Performance Evaluation of the Gravity Probe B Design

NASA Technical Reports Server (NTRS)

Francis, Ronnie; Wells, Eugene M.

1996-01-01

This report documents the simulation of the Lockheed Martin designed Gravity Probe B (GPB) spacecraft developed tool by bd Systems Inc using the TREETOPS simulation. This study quantifies the effects of flexibility and liquid helium slosh on GPB spacecraft control performance. The TREETOPS simulation tool permits the simulation of flexible structures given that a flexible body model of the structure is available. For purposes of this study, a flexible model of the GPB spacecraft was obtained from Lockheed Martin. To model the liquid helium slosh effects, computational fluid dynamics (CFD) results' were obtained, and used to develop a dynamic model of the slosh effects. The flexible body and slosh effects were incorporated separately into the TREETOPS simulation, which places the vehicle in a 650 km circular polar orbit and subjects the spacecraft to realistic environmental disturbances and sensor error quantities. In all of the analysis conducted in this study the spacecraft is pointed at an inertially fixed guide star (GS) and is rotating at a constant rate about this line of sight.

Voxel based parallel post processor for void nucleation and growth analysis of atomistic simulations of material fracture.

PubMed

Hemani, H; Warrier, M; Sakthivel, N; Chaturvedi, S

2014-05-01

Molecular dynamics (MD) simulations are used in the study of void nucleation and growth in crystals that are subjected to tensile deformation. These simulations are run for typically several hundred thousand time steps depending on the problem. We output the atom positions at a required frequency for post processing to determine the void nucleation, growth and coalescence due to tensile deformation. The simulation volume is broken up into voxels of size equal to the unit cell size of crystal. In this paper, we present the algorithm to identify the empty unit cells (voids), their connections (void size) and dynamic changes (growth and coalescence of voids) for MD simulations of large atomic systems (multi-million atoms). We discuss the parallel algorithms that were implemented and discuss their relative applicability in terms of their speedup and scalability. We also present the results on scalability of our algorithm when it is incorporated into MD software LAMMPS. Copyright © 2014 Elsevier Inc. All rights reserved.

Ab initio molecular dynamics with nuclear quantum effects at classical cost: Ring polymer contraction for density functional theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Marsalek, Ondrej; Markland, Thomas E., E-mail: tmarkland@stanford.edu

Path integral molecular dynamics simulations, combined with an ab initio evaluation of interactions using electronic structure theory, incorporate the quantum mechanical nature of both the electrons and nuclei, which are essential to accurately describe systems containing light nuclei. However, path integral simulations have traditionally required a computational cost around two orders of magnitude greater than treating the nuclei classically, making them prohibitively costly for most applications. Here we show that the cost of path integral simulations can be dramatically reduced by extending our ring polymer contraction approach to ab initio molecular dynamics simulations. By using density functional tight binding asmore » a reference system, we show that our ring polymer contraction scheme gives rapid and systematic convergence to the full path integral density functional theory result. We demonstrate the efficiency of this approach in ab initio simulations of liquid water and the reactive protonated and deprotonated water dimer systems. We find that the vast majority of the nuclear quantum effects are accurately captured using contraction to just the ring polymer centroid, which requires the same number of density functional theory calculations as a classical simulation. Combined with a multiple time step scheme using the same reference system, which allows the time step to be increased, this approach is as fast as a typical classical ab initio molecular dynamics simulation and 35× faster than a full path integral calculation, while still exactly including the quantum sampling of nuclei. This development thus offers a route to routinely include nuclear quantum effects in ab initio molecular dynamics simulations at negligible computational cost.« less

Modeling, control, and dynamic performance analysis of a reverse osmosis desalination plant integrated within hybrid energy systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kim, Jong Suk; Chen, Jun; Garcia, Humberto E.

An RO (reverse osmosis) desalination plant is proposed as an effective, FLR (flexible load resource) to be integrated into HES (hybrid energy systems) to support various types of ancillary services to the electric grid, under variable operating conditions. To study the dynamic (transient) analysis of such system, among the various unit operations within HES, special attention is given here to the detailed dynamic modeling and control design of RO desalination process with a spiral-wound membrane module. The model incorporates key physical phenomena that have been investigated individually into a dynamic integrated model framework. In particular, the solution-diffusion model modified withmore » the concentration polarization theory is applied to predict RO performance over a large range of operating conditions. Simulation results involving several case studies suggest that an RO desalination plant, acting as a FLR, can provide operational flexibility to participate in energy management at the utility scale by dynamically optimizing the use of excess electrical energy. Here, the incorporation of additional commodity (fresh water) produced from a FLR allows a broader range of HES operations for maximizing overall system performance and profitability. For the purpose of assessing the incorporation of health assessment into process operations, an online condition monitoring approach for RO membrane fouling supervision is addressed in the case study presented.« less

Modeling, control, and dynamic performance analysis of a reverse osmosis desalination plant integrated within hybrid energy systems

DOE PAGES

Kim, Jong Suk; Chen, Jun; Garcia, Humberto E.

2016-06-17

An RO (reverse osmosis) desalination plant is proposed as an effective, FLR (flexible load resource) to be integrated into HES (hybrid energy systems) to support various types of ancillary services to the electric grid, under variable operating conditions. To study the dynamic (transient) analysis of such system, among the various unit operations within HES, special attention is given here to the detailed dynamic modeling and control design of RO desalination process with a spiral-wound membrane module. The model incorporates key physical phenomena that have been investigated individually into a dynamic integrated model framework. In particular, the solution-diffusion model modified withmore » the concentration polarization theory is applied to predict RO performance over a large range of operating conditions. Simulation results involving several case studies suggest that an RO desalination plant, acting as a FLR, can provide operational flexibility to participate in energy management at the utility scale by dynamically optimizing the use of excess electrical energy. Here, the incorporation of additional commodity (fresh water) produced from a FLR allows a broader range of HES operations for maximizing overall system performance and profitability. For the purpose of assessing the incorporation of health assessment into process operations, an online condition monitoring approach for RO membrane fouling supervision is addressed in the case study presented.« less

The System Dynamics Model for Development of Organic Agriculture

NASA Astrophysics Data System (ADS)

Rozman, Črtomir; Škraba, Andrej; Kljajić, Miroljub; Pažek, Karmen; Bavec, Martina; Bavec, Franci

2008-10-01

Organic agriculture is the highest environmentally valuable agricultural system, and has strategic importance at national level that goes beyond the interests of agricultural sector. In this paper we address development of organic farming simulation model based on a system dynamics methodology (SD). The system incorporates relevant variables, which affect the development of the organic farming. The group decision support system (GDSS) was used in order to identify most relevant variables for construction of causal loop diagram and further model development. The model seeks answers to strategic questions related to the level of organically utilized area, levels of production and crop selection in a long term dynamic context and will be used for simulation of different policy scenarios for organic farming and their impact on economic and environmental parameters of organic production at an aggregate level.

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

NASA Astrophysics Data System (ADS)

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.

Investigation on pitch system loads by means of an integral multi body simulation approach

NASA Astrophysics Data System (ADS)

Berroth, J.; Jacobs, G.; Kroll, T.; Schelenz, R.

2016-09-01

In modern horizontal axis wind turbines the rotor blades are adjusted by three individual pitch systems to control power output. The pitch system consists of either a hydraulic or an electrical actuator, the blade bearing, the rotor blade itself and the control. In case of an electrical drive a gearbox is used to transmit the high torques that are required for blade pitch angle adjustment. In this contribution a new integral multi body simulation approach is presented that enables detailed assessment of dynamic pitch system loads. The simulation results presented are compared and evaluated with measurement data of a 2 MW-class reference wind turbine. Major focus of this contribution is on the assessment of non linear tooth contact behaviour incorporating tooth backlash for the single gear stages and the impact on dynamic pitch system loads.

Mutual positional preference of IPMDH proteins for binding studied by coarse-grained molecular dynamics simulation

NASA Astrophysics Data System (ADS)

Ishioka, T.; Yamada, H.; Miyakawa, T.; Morikawa, R.; Akanuma, S.; Yamagishi, A.; Takasu, M.

2016-12-01

Proteins, which incorporate charged and hydrophobic amino acid residues, are useful as a material of nanotechnology. Among these proteins, IPMDH (3-isopropylmalate dehydrogenase), which has thermal stability, has potential as a material of nanofiber. In this study, we performed coarse-grained molecular dynamics simulation of IPMDH using MARTINI force fields, and we investigated the orientation for the binding of IPMDH. In simulation, we analyzed wild type of IPMDH and the mutated IPMDH proteins, where 13, 20, 27, 332, 335 and 338th amino acid residues are replaced by lysine residues which have positive charge and by glutamic acid residues which have negative charge. Since the binding of mutated IPMDH is advantageous compared with the binding of wild type for one orientation, we suggest that the Coulomb interaction for the binding of IPMDH is important.

System Dynamics Modeling for Public Health: Background and Opportunities

PubMed Central

Homer, Jack B.; Hirsch, Gary B.

2006-01-01

The systems modeling methodology of system dynamics is well suited to address the dynamic complexity that characterizes many public health issues. The system dynamics approach involves the development of computer simulation models that portray processes of accumulation and feedback and that may be tested systematically to find effective policies for overcoming policy resistance. System dynamics modeling of chronic disease prevention should seek to incorporate all the basic elements of a modern ecological approach, including disease outcomes, health and risk behaviors, environmental factors, and health-related resources and delivery systems. System dynamics shows promise as a means of modeling multiple interacting diseases and risks, the interaction of delivery systems and diseased populations, and matters of national and state policy. PMID:16449591

Ground-motion signature of dynamic ruptures on rough faults

NASA Astrophysics Data System (ADS)

Mai, P. Martin; Galis, Martin; Thingbaijam, Kiran K. S.; Vyas, Jagdish C.

2016-04-01

Natural earthquakes occur on faults characterized by large-scale segmentation and small-scale roughness. This multi-scale geometrical complexity controls the dynamic rupture process, and hence strongly affects the radiated seismic waves and near-field shaking. For a fault system with given segmentation, the question arises what are the conditions for producing large-magnitude multi-segment ruptures, as opposed to smaller single-segment events. Similarly, for variable degrees of roughness, ruptures may be arrested prematurely or may break the entire fault. In addition, fault roughness induces rupture incoherence that determines the level of high-frequency radiation. Using HPC-enabled dynamic-rupture simulations, we generate physically self-consistent rough-fault earthquake scenarios (M~6.8) and their associated near-source seismic radiation. Because these computations are too expensive to be conducted routinely for simulation-based seismic hazard assessment, we thrive to develop an effective pseudo-dynamic source characterization that produces (almost) the same ground-motion characteristics. Therefore, we examine how variable degrees of fault roughness affect rupture properties and the seismic wavefield, and develop a planar-fault kinematic source representation that emulates the observed dynamic behaviour. We propose an effective workflow for improved pseudo-dynamic source modelling that incorporates rough-fault effects and its associated high-frequency radiation in broadband ground-motion computation for simulation-based seismic hazard assessment.

Time step rescaling recovers continuous-time dynamical properties for discrete-time Langevin integration of nonequilibrium systems.

PubMed

Sivak, David A; Chodera, John D; Crooks, Gavin E

2014-06-19

When simulating molecular systems using deterministic equations of motion (e.g., Newtonian dynamics), such equations are generally numerically integrated according to a well-developed set of algorithms that share commonly agreed-upon desirable properties. However, for stochastic equations of motion (e.g., Langevin dynamics), there is still broad disagreement over which integration algorithms are most appropriate. While multiple desiderata have been proposed throughout the literature, consensus on which criteria are important is absent, and no published integration scheme satisfies all desiderata simultaneously. Additional nontrivial complications stem from simulating systems driven out of equilibrium using existing stochastic integration schemes in conjunction with recently developed nonequilibrium fluctuation theorems. Here, we examine a family of discrete time integration schemes for Langevin dynamics, assessing how each member satisfies a variety of desiderata that have been enumerated in prior efforts to construct suitable Langevin integrators. We show that the incorporation of a novel time step rescaling in the deterministic updates of position and velocity can correct a number of dynamical defects in these integrators. Finally, we identify a particular splitting (related to the velocity Verlet discretization) that has essentially universally appropriate properties for the simulation of Langevin dynamics for molecular systems in equilibrium, nonequilibrium, and path sampling contexts.

Using molecular simulation to explore the nanoscale dynamics of the plant kinome.

PubMed

Moffett, Alexander S; Shukla, Diwakar

2018-03-09

Eukaryotic protein kinases (PKs) are a large family of proteins critical for cellular response to external signals, acting as molecular switches. PKs propagate biochemical signals by catalyzing phosphorylation of other proteins, including other PKs, which can undergo conformational changes upon phosphorylation and catalyze further phosphorylations. Although PKs have been studied thoroughly across the domains of life, the structures of these proteins are sparsely understood in numerous groups of organisms, including plants. In addition to efforts towards determining crystal structures of PKs, research on human PKs has incorporated molecular dynamics (MD) simulations to study the conformational dynamics underlying the switching of PK function. This approach of experimental structural biology coupled with computational biophysics has led to improved understanding of how PKs become catalytically active and why mutations cause pathological PK behavior, at spatial and temporal resolutions inaccessible to current experimental methods alone. In this review, we argue for the value of applying MD simulation to plant PKs. We review the basics of MD simulation methodology, the successes achieved through MD simulation in animal PKs, and current work on plant PKs using MD simulation. We conclude with a discussion of the future of MD simulations and plant PKs, arguing for the importance of molecular simulation in the future of plant PK research. © 2018 The Author(s). Published by Portland Press Limited on behalf of the Biochemical Society.

Exhibit D modular design attitude control system study

NASA Technical Reports Server (NTRS)

Chichester, F.

1984-01-01

A dynamically equivalent four body approximation of the NASTRAN finite element model supplied for hybrid deployable truss to support the digital computer simulation of the ten body model of the flexible space platform that incorporates the four body truss model were investigated. Coefficients for sensitivity of state variables of the linearized model of the three axes rotational dynamics of the prototype flexible spacecraft were generated with respect to the model's parameters. Software changes required to accommodate addition of another rigid body to the five body model of the rotational dynamics of the prototype flexible spacecraft were evaluated.

Scaling behavior of immersed granular flows

NASA Astrophysics Data System (ADS)

Amarsid, L.; Delenne, J.-Y.; Mutabaruka, P.; Monerie, Y.; Perales, F.; Radjai, F.

2017-06-01

The shear behavior of granular materials immersed in a viscous fluid depends on fluid properties (viscosity, density), particle properties (size, density) and boundary conditions (shear rate, confining pressure). Using computational fluid dynamics simulations coupled with molecular dynamics for granular flow, and exploring a broad range of the values of parameters, we show that the parameter space can be reduced to a single parameter that controls the packing fraction and effective friction coefficient. This control parameter is a modified inertial number that incorporates viscous effects.

Dynamic microscale temperature gradient in a gold nanorod solution measured by diffraction-limited nanothermometry

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Chengmingyue; Gan, Xiaosong; Li, Xiangping

2015-09-21

We quantify the dynamic microscale temperature gradient in a gold nanorod solution using quantum-dot-based microscopic fluorescence nanothermometry. By incorporating CdSe quantum dots into the solution as a nanothermometer, precise temperature mapping with diffraction-limited spatial resolution and sub-degree temperature resolution is achieved. The acquired data on heat generation and dissipation show an excellent agreement with theoretical simulations. This work reveals an effective approach for noninvasive temperature regulation with localized nanoheaters in microfluidic environment.

MCC level C formulation requirements. Shuttle TAEM targeting

NASA Technical Reports Server (NTRS)

Carman, G. L.; Montez, M. N.

1980-01-01

The level C requirements for the shuttle orbiter terminal area energy management (TAEM) guidance and flight control functions to be incorporated into the Mission Control Center entry profile planning processor are described. This processor is used for preentry evaluation of the entry through landing maneuvers, and includes a simplified three degree-of-freedom model of the body rotational dynamics that is necessary to account for the effects of attitude response on the trajectory dynamics. This simulation terminates at TAEM-autoland interface.

Using exploratory regression to identify optimal driving factors for cellular automaton modeling of land use change.

PubMed

Feng, Yongjiu; Tong, Xiaohua

2017-09-22

Defining transition rules is an important issue in cellular automaton (CA)-based land use modeling because these models incorporate highly correlated driving factors. Multicollinearity among correlated driving factors may produce negative effects that must be eliminated from the modeling. Using exploratory regression under pre-defined criteria, we identified all possible combinations of factors from the candidate factors affecting land use change. Three combinations that incorporate five driving factors meeting pre-defined criteria were assessed. With the selected combinations of factors, three logistic regression-based CA models were built to simulate dynamic land use change in Shanghai, China, from 2000 to 2015. For comparative purposes, a CA model with all candidate factors was also applied to simulate the land use change. Simulations using three CA models with multicollinearity eliminated performed better (with accuracy improvements about 3.6%) than the model incorporating all candidate factors. Our results showed that not all candidate factors are necessary for accurate CA modeling and the simulations were not sensitive to changes in statistically non-significant driving factors. We conclude that exploratory regression is an effective method to search for the optimal combinations of driving factors, leading to better land use change models that are devoid of multicollinearity. We suggest identification of dominant factors and elimination of multicollinearity before building land change models, making it possible to simulate more realistic outcomes.

Advanced Stirling Convertor Dynamic Test Approach and Results

NASA Technical Reports Server (NTRS)

Meer, David W.; Hill, Dennis; Ursic, Joseph J.

2010-01-01

The U.S. Department of Energy (DOE), Lockheed Martin Corporation (LM), and NASA Glenn Research Center (GRC) have been developing the Advanced Stirling Radioisotope Generator (ASRG) for use as a power system for space science missions. As part of the extended operation testing of this power system, the Advanced Stirling Convertors (ASC) at NASA GRC undergo a vibration test sequence intended to simulate the vibration history that an ASC would experience when used in an ASRG for a space mission. This sequence includes testing at workmanship and flight acceptance levels interspersed with periods of extended operation to simulate prefueling and post fueling. The final step in the test sequence utilizes additional testing at flight acceptance levels to simulate launch. To better replicate the acceleration profile seen by an ASC incorporated into an ASRG, the input spectra used in testing the convertors was modified based on dynamic testing of the ASRG Engineering Unit (ASRG EU) at LM. This paper outlines the overall test approach, summarizes the test results from the ASRG EU, describes the incorporation of those results into the test approach, and presents the results of applying the test approach to the ASC-1 #3 and #4 convertors. The test results include data from several accelerometers mounted on the convertors as well as the piston position and output power variables.

Fluid-structure interaction study of transcatheter aortic valve dynamics using smoothed particle hydrodynamics

PubMed Central

Mao, Wenbin; Li, Kewei; Sun, Wei

2016-01-01

Computational modeling of heart valve dynamics incorporating both fluid dynamics and valve structural responses has been challenging. In this study, we developed a novel fully-coupled fluid-structure interaction (FSI) model using smoothed particle hydrodynamics (SPH). A previously developed nonlinear finite element (FE) model of transcatheter aortic valves (TAV) was utilized to couple with SPH to simulate valve leaflet dynamics throughout the entire cardiac cycle. Comparative simulations were performed to investigate the impact of using FE-only models versus FSI models, as well as an isotropic versus an anisotropic leaflet material model in TAV simulations. From the results, substantial differences in leaflet kinematics between FE-only and FSI models were observed, and the FSI model could capture the realistic leaflet dynamic deformation due to its more accurate spatial and temporal loading conditions imposed on the leaflets. The stress and the strain distributions were similar between the FE and FSI simulations. However, the peak stresses were different due to the water hammer effect induced by the flow inertia in the FSI model during the closing phase, which led to 13%–28% lower peak stresses in the FE-only model compared to that of the FSI model. The simulation results also indicated that tissue anisotropy had a minor impact on hemodynamics of the valve. However, a lower tissue stiffness in the radial direction of the leaflets could reduce the leaflet peak stress caused by the water hammer effect. It is hoped that the developed FSI models can serve as an effective tool to better assess valve dynamics and optimize next generation TAV designs. PMID:27844463

Fluid-Structure Interaction Study of Transcatheter Aortic Valve Dynamics Using Smoothed Particle Hydrodynamics.

PubMed

Mao, Wenbin; Li, Kewei; Sun, Wei

2016-12-01

Computational modeling of heart valve dynamics incorporating both fluid dynamics and valve structural responses has been challenging. In this study, we developed a novel fully-coupled fluid-structure interaction (FSI) model using smoothed particle hydrodynamics (SPH). A previously developed nonlinear finite element (FE) model of transcatheter aortic valves (TAV) was utilized to couple with SPH to simulate valve leaflet dynamics throughout the entire cardiac cycle. Comparative simulations were performed to investigate the impact of using FE-only models vs. FSI models, as well as an isotropic vs. an anisotropic leaflet material model in TAV simulations. From the results, substantial differences in leaflet kinematics between FE-only and FSI models were observed, and the FSI model could capture the realistic leaflet dynamic deformation due to its more accurate spatial and temporal loading conditions imposed on the leaflets. The stress and the strain distributions were similar between the FE and FSI simulations. However, the peak stresses were different due to the water hammer effect induced by the fluid inertia in the FSI model during the closing phase, which led to 13-28% lower peak stresses in the FE-only model compared to that of the FSI model. The simulation results also indicated that tissue anisotropy had a minor impact on hemodynamics of the valve. However, a lower tissue stiffness in the radial direction of the leaflets could reduce the leaflet peak stress caused by the water hammer effect. It is hoped that the developed FSI models can serve as an effective tool to better assess valve dynamics and optimize next generation TAV designs.

Incorporation of a Variable Discharge Coefficient for the Primary Orifice into the Benet Labs Recoil Analysis Model via Results from Quasi-Steady State Simulations Using Computational Fluid Dynamics

DTIC Science & Technology

2008-03-01

Appendix 82 MatLab© Cd Calculator Routine FORTRAN© Subroutine of the Variable Cd Model ii ABBREVIATIONS & ACRONYMS Cd...Figure 29. Overview Flowchart of Benét Labs Recoil Analysis Code Figure 30. Overview Flowchart of Recoil Brake Subroutine Figure 31...Detail Flowchart of Recoil Pressure/Force Calculations Figure 32. Detail Flowchart of Variable Cd Subroutine Figure 33. Simulated Brake

Femtosecond laser melting of silver nanoparticles: comparison of model simulations and experimental results

NASA Astrophysics Data System (ADS)

Cheng, Chung-Wei; Chang, Chin-Lun; Chen, Jinn-Kuen; Wang, Ben

2018-05-01

Ultrafast laser-induced melting of silver nanoparticles (NPs) using a femtosecond laser pulse is investigated both theoretically and experimentally. The sintered Ag structure fabricated from printed Ag NP ink using femtosecond laser (1064 nm, 300 fs) irradiation is experimentally studied. A two-temperature model with dynamic optical properties and particle size effects on the melting temperature of Ag NPs is considered. The rapid phase change model is incorporated to simulate the Ag NPs' ultrafast laser-induced melting process, and a multi-shot melting threshold fluence predicted from the simulated single-shot melting threshold is developed.

Incorporating individual health-protective decisions into disease transmission models: a mathematical framework.

PubMed

Durham, David P; Casman, Elizabeth A

2012-03-07

It is anticipated that the next generation of computational epidemic models will simulate both infectious disease transmission and dynamic human behaviour change. Individual agents within a simulation will not only infect one another, but will also have situational awareness and a decision algorithm that enables them to modify their behaviour. This paper develops such a model of behavioural response, presenting a mathematical interpretation of a well-known psychological model of individual decision making, the health belief model, suitable for incorporation within an agent-based disease-transmission model. We formalize the health belief model and demonstrate its application in modelling the prevalence of facemask use observed over the course of the 2003 Hong Kong SARS epidemic, a well-documented example of behaviour change in response to a disease outbreak.

Incorporating individual health-protective decisions into disease transmission models: a mathematical framework

PubMed Central

Durham, David P.; Casman, Elizabeth A.

2012-01-01

It is anticipated that the next generation of computational epidemic models will simulate both infectious disease transmission and dynamic human behaviour change. Individual agents within a simulation will not only infect one another, but will also have situational awareness and a decision algorithm that enables them to modify their behaviour. This paper develops such a model of behavioural response, presenting a mathematical interpretation of a well-known psychological model of individual decision making, the health belief model, suitable for incorporation within an agent-based disease-transmission model. We formalize the health belief model and demonstrate its application in modelling the prevalence of facemask use observed over the course of the 2003 Hong Kong SARS epidemic, a well-documented example of behaviour change in response to a disease outbreak. PMID:21775324

A Systematic Evaluation of Noah-MP in Simulating Land-Atmosphere Energy, Water, and Carbon Exchanges Over the Continental United States

NASA Astrophysics Data System (ADS)

Ma, Ning; Niu, Guo-Yue; Xia, Youlong; Cai, Xitian; Zhang, Yinsheng; Ma, Yaoming; Fang, Yuanhao

2017-11-01

Accurate simulation of energy, water, and carbon fluxes exchanging between the land surface and the atmosphere is beneficial for improving terrestrial ecohydrological and climate predictions. We systematically assessed the Noah land surface model (LSM) with mutiparameterization options (Noah-MP) in simulating these fluxes and associated variations in terrestrial water storage (TWS) and snow cover fraction (SCF) against various reference products over 18 United States Geological Survey two-digital hydrological unit code regions of the continental United States (CONUS). In general, Noah-MP captures better the observed seasonal and interregional variability of net radiation, SCF, and runoff than other variables. With a dynamic vegetation model, it overestimates gross primary productivity by 40% and evapotranspiration (ET) by 22% over the whole CONUS domain; however, with a prescribed climatology of leaf area index, it greatly improves ET simulation with relative bias dropping to 4%. It accurately simulates regional TWS dynamics in most regions except those with large lakes or severely affected by irrigation and/or impoundments. Incorporating the lake water storage variations into the modeled TWS variations largely reduces the TWS simulation bias more obviously over the Great Lakes with model efficiency increasing from 0.18 to 0.76. Noah-MP simulates runoff well in most regions except an obvious overestimation (underestimation) in the Rio Grande and Lower Colorado (New England). Compared with North American Land Data Assimilation System Phase 2 (NLDAS-2) LSMs, Noah-MP shows a better ability to simulate runoff and a comparable skill in simulating Rn but a worse skill in simulating ET over most regions. This study suggests that future model developments should focus on improving the representations of vegetation dynamics, lake water storage dynamics, and human activities including irrigation and impoundments.

Structure, thermodynamic and transport properties of imidazolium-based bis(trifluoromethylsulfonyl)imide ionic liquids from molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Androulaki, Eleni; Vergadou, Niki; Ramos, Javier; Economou, Ioannis G.

2012-06-01

Molecular dynamics (MD) simulations have been performed in order to investigate the properties of [C n mim+][Tf2N-] (n = 4, 8, 12) ionic liquids (ILs) in a wide temperature range (298.15-498.15 K) and at atmospheric pressure (1 bar). A previously developed methodology for the calculation of the charge distribution that incorporates ab initio quantum mechanical calculations based on density functional theory (DFT) was used to calculate the partial charges for the classical molecular simulations. The wide range of time scales that characterize the segmental dynamics of these ILs, especially at low temperatures, required very long MD simulations, on the order of several tens of nanoseconds, to calculate the thermodynamic (density, thermal expansion, isothermal compressibility), structural (radial distribution functions between the centers of mass of ions and between individual sites, radial-angular distribution functions) and dynamic (relaxation times of the reorientation of the bonds and the torsion angles, self-diffusion coefficients, shear viscosity) properties. The influence of the temperature and the cation's alkyl chain length on the above-mentioned properties was thoroughly investigated. The calculated thermodynamic (primary and derivative) and structural properties are in good agreement with the experimental data, while the extremely sluggish dynamics of the ILs under study renders the calculation of their transport properties a very complicated and challenging task, especially at low temperatures.

Stellar disc destruction by dynamical interactions in the Orion Trapezium star cluster

NASA Astrophysics Data System (ADS)

Portegies Zwart, Simon F.

2016-03-01

We compare the observed size distribution of circumstellar discs in the Orion Trapezium cluster with the results of N-body simulations in which we incorporated an heuristic prescription for the evolution of these discs. In our simulations, the sizes of stellar discs are affected by close encounters with other stars (with discs). We find that the observed distribution of disc sizes in the Orion Trapezium cluster is excellently reproduced by truncation due to dynamical encounters alone. The observed distribution appears to be a sensitive measure of the past dynamical history of the cluster, and therewith on the conditions of the cluster at birth. The best comparison between the observed disc-size distribution and the simulated distribution is realized with a cluster of N = 2500 ± 500 stars with a half-mass radius of about 0.5 pc in virial equilibrium (with a virial ratio of Q = 0.5, or somewhat colder Q ≃ 0.3), and with a density structure according to a fractal dimension of F ≃ 1.6. Simulations with these parameters reproduce the observed distribution of circumstellar discs in about 0.2-0.5 Myr. We conclude that the distribution of disk sizes in the Orion Trapezium cluster is the result of dynamical interactions in the early evolution of the cluster.

Simulating Descent and Landing of a Spacecraft

NASA Technical Reports Server (NTRS)

Balaram, J.; Jain, Abhinandan; Martin, Bryan; Lim, Christopher; Henriquez, David; McMahon, Elihu; Sohl, Garrett; Banerjee, Pranab; Steele, Robert; Bentley, Timothy

2005-01-01

The Dynamics Simulator for Entry, Descent, and Surface landing (DSENDS) software performs high-fidelity simulation of the Entry, Descent, and Landing (EDL) of a spacecraft into the atmosphere and onto the surface of a planet or a smaller body. DSENDS is an extension of the DShell and DARTS programs, which afford capabilities for mathematical modeling of the dynamics of a spacecraft as a whole and of its instruments, actuators, and other subsystems. DSENDS enables the modeling (including real-time simulation) of flight-train elements and all spacecraft responses during various phases of EDL. DSENDS provides high-fidelity models of the aerodynamics of entry bodies and parachutes plus supporting models of atmospheres. Terrain and real-time responses of terrain-imaging radar and lidar instruments can also be modeled. The program includes modules for simulation of guidance, navigation, hypersonic steering, and powered descent. Automated state-machine-driven model switching is used to represent spacecraft separations and reconfigurations. Models for computing landing contact and impact forces are expected to be added. DSENDS can be used as a stand-alone program or incorporated into a larger program that simulates operations in real time.

Incorporating contact angles in the surface tension force with the ACES interface curvature scheme

NASA Astrophysics Data System (ADS)

Owkes, Mark

2017-11-01

In simulations of gas-liquid flows interacting with solid boundaries, the contact line dynamics effect the interface motion and flow field through the surface tension force. The surface tension force is directly proportional to the interface curvature and the problem of accurately imposing a contact angle must be incorporated into the interface curvature calculation. Many commonly used algorithms to compute interface curvatures (e.g., height function method) require extrapolating the interface, with defined contact angle, into the solid to allow for the calculation of a curvature near a wall. Extrapolating can be an ill-posed problem, especially in three-dimensions or when multiple contact lines are near each other. We have developed an accurate methodology to compute interface curvatures that allows for contact angles to be easily incorporated while avoiding extrapolation and the associated challenges. The method, known as Adjustable Curvature Evaluation Scale (ACES), leverages a least squares fit of a polynomial to points computed on the volume-of-fluid (VOF) representation of the gas-liquid interface. The method is tested by simulating canonical test cases and then applied to simulate the injection and motion of water droplets in a channel (relevant to PEM fuel cells).

Molecular dynamics simulations with electronic stopping can reproduce experimental sputtering yields of metals impacted by large cluster ions

NASA Astrophysics Data System (ADS)

Tian, Jiting; Zhou, Wei; Feng, Qijie; Zheng, Jian

2018-03-01

An unsolved problem in research of sputtering from metals induced by energetic large cluster ions is that molecular dynamics (MD) simulations often produce sputtering yields much higher than experimental results. Different from the previous simulations considering only elastic atomic interactions (nuclear stopping), here we incorporate inelastic electrons-atoms interactions (electronic stopping, ES) into MD simulations using a friction model. In this way we have simulated continuous 45° impacts of 10-20 keV C60 on a Ag(111) surface, and found that the calculated sputtering yields can be very close to the experimental results when the model parameter is appropriately assigned. Conversely, when we ignore the effect of ES, the yields are much higher, just like the previous studies. We further expand our research to the sputtering of Au induced by continuous keV C60 or Ar100 bombardments, and obtain quite similar results. Our study indicates that the gap between the experimental and the simulated sputtering yields is probably induced by the ignorance of ES in the simulations, and that a careful treatment of this issue is important for simulations of cluster-ion-induced sputtering, especially for those aiming to compare with experiments.

Development of a Higher Fidelity Model for the Cascade Distillation Subsystem (CDS)

NASA Technical Reports Server (NTRS)

Perry, Bruce; Anderson, Molly

2014-01-01

Significant improvements have been made to the ACM model of the CDS, enabling accurate predictions of dynamic operations with fewer assumptions. The model has been utilized to predict how CDS performance would be impacted by changing operating parameters, revealing performance trade-offs and possibilities for improvement. CDS efficiency is driven by the THP coefficient of performance, which in turn is dependent on heat transfer within the system. Based on the remaining limitations of the simulation, priorities for further model development include: center dot Relaxing the assumption of total condensation center dot Incorporating dynamic simulation capability for the buildup of dissolved inert gasses in condensers center dot Examining CDS operation with more complex feeds center dot Extending heat transfer analysis to all surfaces

Incorporation of memory effects in coarse-grained modeling via the Mori-Zwanzig formalism

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Zhen; Bian, Xin; Karniadakis, George Em, E-mail: george-karniadakis@brown.edu

2015-12-28

The Mori-Zwanzig formalism for coarse-graining a complex dynamical system typically introduces memory effects. The Markovian assumption of delta-correlated fluctuating forces is often employed to simplify the formulation of coarse-grained (CG) models and numerical implementations. However, when the time scales of a system are not clearly separated, the memory effects become strong and the Markovian assumption becomes inaccurate. To this end, we incorporate memory effects into CG modeling by preserving non-Markovian interactions between CG variables, and the memory kernel is evaluated directly from microscopic dynamics. For a specific example, molecular dynamics (MD) simulations of star polymer melts are performed while themore » corresponding CG system is defined by grouping many bonded atoms into single clusters. Then, the effective interactions between CG clusters as well as the memory kernel are obtained from the MD simulations. The constructed CG force field with a memory kernel leads to a non-Markovian dissipative particle dynamics (NM-DPD). Quantitative comparisons between the CG models with Markovian and non-Markovian approximations indicate that including the memory effects using NM-DPD yields similar results as the Markovian-based DPD if the system has clear time scale separation. However, for systems with small separation of time scales, NM-DPD can reproduce correct short-time properties that are related to how the system responds to high-frequency disturbances, which cannot be captured by the Markovian-based DPD model.« less

Model reduction for agent-based social simulation: coarse-graining a civil violence model.

PubMed

Zou, Yu; Fonoberov, Vladimir A; Fonoberova, Maria; Mezic, Igor; Kevrekidis, Ioannis G

2012-06-01

Agent-based modeling (ABM) constitutes a powerful computational tool for the exploration of phenomena involving emergent dynamic behavior in the social sciences. This paper demonstrates a computer-assisted approach that bridges the significant gap between the single-agent microscopic level and the macroscopic (coarse-grained population) level, where fundamental questions must be rationally answered and policies guiding the emergent dynamics devised. Our approach will be illustrated through an agent-based model of civil violence. This spatiotemporally varying ABM incorporates interactions between a heterogeneous population of citizens [active (insurgent), inactive, or jailed] and a population of police officers. Detailed simulations exhibit an equilibrium punctuated by periods of social upheavals. We show how to effectively reduce the agent-based dynamics to a stochastic model with only two coarse-grained degrees of freedom: the number of jailed citizens and the number of active ones. The coarse-grained model captures the ABM dynamics while drastically reducing the computation time (by a factor of approximately 20).

Model reduction for agent-based social simulation: Coarse-graining a civil violence model

NASA Astrophysics Data System (ADS)

Zou, Yu; Fonoberov, Vladimir A.; Fonoberova, Maria; Mezic, Igor; Kevrekidis, Ioannis G.

2012-06-01

Agent-based modeling (ABM) constitutes a powerful computational tool for the exploration of phenomena involving emergent dynamic behavior in the social sciences. This paper demonstrates a computer-assisted approach that bridges the significant gap between the single-agent microscopic level and the macroscopic (coarse-grained population) level, where fundamental questions must be rationally answered and policies guiding the emergent dynamics devised. Our approach will be illustrated through an agent-based model of civil violence. This spatiotemporally varying ABM incorporates interactions between a heterogeneous population of citizens [active (insurgent), inactive, or jailed] and a population of police officers. Detailed simulations exhibit an equilibrium punctuated by periods of social upheavals. We show how to effectively reduce the agent-based dynamics to a stochastic model with only two coarse-grained degrees of freedom: the number of jailed citizens and the number of active ones. The coarse-grained model captures the ABM dynamics while drastically reducing the computation time (by a factor of approximately 20).

A stochastic spatial model of HIV dynamics with an asymmetric battle between the virus and the immune system

NASA Astrophysics Data System (ADS)

Lin, Hai; Shuai, J. W.

2010-04-01

A stochastic spatial model based on the Monte Carlo approach is developed to study the dynamics of human immunodeficiency virus (HIV) infection. We aim to propose a more detailed and realistic simulation frame by incorporating many important features of HIV dynamics, which include infections, replications and mutations of viruses, antigen recognitions, activations and proliferations of lymphocytes, and diffusions, encounters and interactions of virions and lymphocytes. Our model successfully reproduces the three-phase pattern observed in HIV infection, and the simulation results for the time distribution from infection to AIDS onset are also in good agreement with the clinical data. The interactions of viruses and the immune system in all the three phases are investigated. We assess the relative importance of various immune system components in the acute phase. The dynamics of how the two important factors, namely the viral diversity and the asymmetric battle between HIV and the immune system, result in AIDS are investigated in detail with the model.

Monte Carlo modeling and simulations of the High Definition (HD120) micro MLC and validation against measurements for a 6 MV beam

DOE Office of Scientific and Technical Information (OSTI.GOV)

Borges, C.; Zarza-Moreno, M.; Heath, E.

2012-01-15

Purpose: The most recent Varian micro multileaf collimator (MLC), the High Definition (HD120) MLC, was modeled using the BEAMNRC Monte Carlo code. This model was incorporated into a Varian medical linear accelerator, for a 6 MV beam, in static and dynamic mode. The model was validated by comparing simulated profiles with measurements. Methods: The Varian Trilogy (2300C/D) accelerator model was accurately implemented using the state-of-the-art Monte Carlo simulation program BEAMNRC and validated against off-axis and depth dose profiles measured using ionization chambers, by adjusting the energy and the full width at half maximum (FWHM) of the initial electron beam. Themore » HD120 MLC was modeled by developing a new BEAMNRC component module (CM), designated HDMLC, adapting the available DYNVMLC CM and incorporating the specific characteristics of this new micro MLC. The leaf dimensions were provided by the manufacturer. The geometry was visualized by tracing particles through the CM and recording their position when a leaf boundary is crossed. The leaf material density and abutting air gap between leaves were adjusted in order to obtain a good agreement between the simulated leakage profiles and EBT2 film measurements performed in a solid water phantom. To validate the HDMLC implementation, additional MLC static patterns were also simulated and compared to additional measurements. Furthermore, the ability to simulate dynamic MLC fields was implemented in the HDMLC CM. The simulation results of these fields were compared with EBT2 film measurements performed in a solid water phantom. Results: Overall, the discrepancies, with and without MLC, between the opened field simulations and the measurements using ionization chambers in a water phantom, for the off-axis profiles are below 2% and in depth-dose profiles are below 2% after the maximum dose depth and below 4% in the build-up region. On the conditions of these simulations, this tungsten-based MLC has a density of 18.7 g cm{sup -3} and an overall leakage of about 1.1 {+-} 0.03%. The discrepancies between the film measured and simulated closed and blocked fields are below 2% and 8%, respectively. Other measurements were performed for alternated leaf patterns and the agreement is satisfactory (to within 4%). The dynamic mode for this MLC was implemented and the discrepancies between film measurements and simulations are within 4%. Conclusions: The Varian Trilogy (2300 C/D) linear accelerator including the HD120 MLC was successfully modeled and simulated using the Monte Carlo BEAMNRC code by developing an independent CM, the HDMLC CM, either in static and dynamic modes.« less

Conformational dynamics of ATP/Mg:ATP in motor proteins via data mining and molecular simulation.

PubMed

Bojovschi, A; Liu, Ming S; Sadus, Richard J

2012-08-21

The conformational diversity of ATP/Mg:ATP in motor proteins was investigated using molecular dynamics and data mining. Adenosine triphosphate (ATP) conformations were found to be constrained mostly by inter cavity motifs in the motor proteins. It is demonstrated that ATP favors extended conformations in the tight pockets of motor proteins such as F(1)-ATPase and actin whereas compact structures are favored in motor proteins such as RNA polymerase and DNA helicase. The incorporation of Mg(2+) leads to increased flexibility of ATP molecules. The differences in the conformational dynamics of ATP/Mg:ATP in various motor proteins was quantified by the radius of gyration. The relationship between the simulation results and those obtained by data mining of motor proteins available in the protein data bank is analyzed. The data mining analysis of motor proteins supports the conformational diversity of the phosphate group of ATP obtained computationally.

Theoretical predictor for candidate structure assignment from IMS data of biomolecule-related conformational space.

PubMed

Schenk, Emily R; Nau, Frederic; Fernandez-Lima, Francisco

2015-06-01

The ability to correlate experimental ion mobility data with candidate structures from theoretical modeling provides a powerful analytical and structural tool for the characterization of biomolecules. In the present paper, a theoretical workflow is described to generate and assign candidate structures for experimental trapped ion mobility and H/D exchange (HDX-TIMS-MS) data following molecular dynamics simulations and statistical filtering. The applicability of the theoretical predictor is illustrated for a peptide and protein example with multiple conformations and kinetic intermediates. The described methodology yields a low computational cost and a simple workflow by incorporating statistical filtering and molecular dynamics simulations. The workflow can be adapted to different IMS scenarios and CCS calculators for a more accurate description of the IMS experimental conditions. For the case of the HDX-TIMS-MS experiments, molecular dynamics in the "TIMS box" accounts for a better sampling of the molecular intermediates and local energy minima.

Marketing technology in macroeconomics.

PubMed

Tamegawa, Kenichi

2012-01-01

In this paper, we incorporate a marketing technology into a dynamic stochastic general equilibrium model by assuming a matching friction for consumption. An improvement in matching can be interpreted as an increase in matching technology, which we call marketing technology because of similar properties. Using a simulation analysis, we confirm that a positive matching technology shock can increase output and consumption.

Inclusion of glacier processes for distributed hydrological modeling at basin scale with application to a watershed in Tianshan Mountains, northwest China

USDA-ARS?s Scientific Manuscript database

In this paper we proposed: (1) an algorithm of glacier melt, sublimation/evaporation, accumulation, mass balance and retreat; (2) a dynamic Hydrological Response Unit approach for incorporating the algorithm into the Soil and Water Assessment Tool (SWAT) model; and (3) simulated the transient glacie...

A novel method for predicting the power outputs of wave energy converters

NASA Astrophysics Data System (ADS)

Wang, Yingguang

2018-03-01

This paper focuses on realistically predicting the power outputs of wave energy converters operating in shallow water nonlinear waves. A heaving two-body point absorber is utilized as a specific calculation example, and the generated power of the point absorber has been predicted by using a novel method (a nonlinear simulation method) that incorporates a second order random wave model into a nonlinear dynamic filter. It is demonstrated that the second order random wave model in this article can be utilized to generate irregular waves with realistic crest-trough asymmetries, and consequently, more accurate generated power can be predicted by subsequently solving the nonlinear dynamic filter equation with the nonlinearly simulated second order waves as inputs. The research findings demonstrate that the novel nonlinear simulation method in this article can be utilized as a robust tool for ocean engineers in their design, analysis and optimization of wave energy converters.

Dislocation dynamics in non-convex domains using finite elements with embedded discontinuities

NASA Astrophysics Data System (ADS)

Romero, Ignacio; Segurado, Javier; LLorca, Javier

2008-04-01

The standard strategy developed by Van der Giessen and Needleman (1995 Modelling Simul. Mater. Sci. Eng. 3 689) to simulate dislocation dynamics in two-dimensional finite domains was modified to account for the effect of dislocations leaving the crystal through a free surface in the case of arbitrary non-convex domains. The new approach incorporates the displacement jumps across the slip segments of the dislocations that have exited the crystal within the finite element analysis carried out to compute the image stresses on the dislocations due to the finite boundaries. This is done in a simple computationally efficient way by embedding the discontinuities in the finite element solution, a strategy often used in the numerical simulation of crack propagation in solids. Two academic examples are presented to validate and demonstrate the extended model and its implementation within a finite element program is detailed in the appendix.

Digital system for structural dynamics simulation

NASA Technical Reports Server (NTRS)

Krauter, A. I.; Lagace, L. J.; Wojnar, M. K.; Glor, C.

1982-01-01

State-of-the-art digital hardware and software for the simulation of complex structural dynamic interactions, such as those which occur in rotating structures (engine systems). System were incorporated in a designed to use an array of processors in which the computation for each physical subelement or functional subsystem would be assigned to a single specific processor in the simulator. These node processors are microprogrammed bit-slice microcomputers which function autonomously and can communicate with each other and a central control minicomputer over parallel digital lines. Inter-processor nearest neighbor communications busses pass the constants which represent physical constraints and boundary conditions. The node processors are connected to the six nearest neighbor node processors to simulate the actual physical interface of real substructures. Computer generated finite element mesh and force models can be developed with the aid of the central control minicomputer. The control computer also oversees the animation of a graphics display system, disk-based mass storage along with the individual processing elements.

Absorptive capacity, technological innovation, and product life cycle: a system dynamics model.

PubMed

Zou, Bo; Guo, Feng; Guo, Jinyu

2016-01-01

While past research has recognized the importance of the dynamic nature of absorptive capacity, there is limited knowledge on how to generate a fair and comprehensive analytical framework. Based on interviews with 24 Chinese firms, this study develops a system-dynamics model that incorporates an important feedback loop among absorptive capacity, technological innovation, and product life cycle (PLC). The simulation results reveal that (1) PLC affects the dynamic process of absorptive capacity; (2) the absorptive capacity of a firm peaks in the growth stage of PLC, and (3) the market demand at different PLC stages is the main driving force in firms' technological innovations. This study also explores a sensitivity simulation using the variables of (1) time spent in founding an external knowledge network, (2) research and development period, and (3) knowledge diversity. The sensitivity simulation results show that the changes of these three variables have a greater impact on absorptive capacity and technological innovation during growth and maturity stages than in the introduction and declining stages of PLC. We provide suggestions on how firms can adjust management policies to improve their absorptive capacity and technological innovation performance during different PLC stages.

Analysis of the Effects of Surface Pitting and Wear on the Vibrations of a Gear Transmission System

NASA Technical Reports Server (NTRS)

Choy, F. K.; Polyshchuk, V.; Zakrajsek, J. J.; Handschuh, R. F.; Townsend, D. P.

1994-01-01

A comprehensive procedure to simulate and analyze the vibrations in a gear transmission system with surface pitting, 'wear' and partial tooth fracture of the gear teeth is presented. An analytical model was developed where the effects of surface pitting and wear of the gear tooth were simulated by phase and magnitude changes in the gear mesh stiffness. Changes in the gear mesh stiffness were incorporated into each gear-shaft model during the global dynamic simulation of the system. The overall dynamics of the system were evaluated by solving for the transient dynamics of each shaft system simultaneously with the vibration of the gearbox structure. In order to reduce the number of degrees-of-freedom in the system, a modal synthesis procedure was used in the global transient dynamic analysis of the overall transmission system. An FFT procedure was used to transform the averaged time signal into the frequency domain for signature analysis. In addition, the Wigner-Ville distribution was also introduced to examine the gear vibration in the joint time frequency domain for vibration pattern recognition. Experimental results obtained from a gear fatigue test rig at NASA Lewis Research Center were used to evaluate the analytical model.

Carbon cycling in extratropical terrestrial ecosystems of the Northern Hemisphere during the 20th century: a modeling analysis of the influences of soil thermal dynamics

USGS Publications Warehouse

Zhuang, Q.; McGuire, A.D.; Melillo, J.M.; Clein, Joy S.; Dargaville, R.J.; Kicklighter, D.W.; Myneni, Ranga B.; Dong, J.; Romanovsky, V.E.; Harden, J.; Hobbie, J.E.

2003-01-01

There is substantial evidence that soil thermal dynamics are changing in terrestrial ecosystems of the Northern Hemisphere and that these dynamics have implications for the exchange of carbon between terrestrial ecosystems and the atmosphere. To date, large-scale biogeochemical models have been slow to incorporate the effects of soil thermal dynamics on processes that affect carbon exchange with the atmosphere. In this study we incorporated a soil thermal module (STM), appropriate to both permafrost and non-permafrost soils, into a large-scale ecosystem model, version 5.0 of the Terrestrial Ecosystem Model (TEM). We then compared observed regional and seasonal patterns of atmospheric CO2 to simulations of carbon dynamics for terrestrial ecosystems north of 30°N between TEM 5.0 and an earlier version of TEM (version 4.2) that lacked a STM. The timing of the draw-down of atmospheric CO2 at the start of the growing season and the degree of draw-down during the growing season were substantially improved by the consideration of soil thermal dynamics. Both versions of TEM indicate that climate variability and change promoted the loss of carbon from temperate ecosystems during the first half of the 20th century, and promoted carbon storage during the second half of the century. The results of the simulations by TEM suggest that land-use change in temperate latitudes (30–60°N) plays a stronger role than climate change in driving trends for increased uptake of carbon in extratropical terrestrial ecosystems (30–90°N) during recent decades. In the 1980s the TEM 5.0 simulation estimated that extratropical terrestrial ecosystems stored 0.55 Pg C yr−1, with 0.24 Pg C yr−1 in North America and 0.31 Pg C yr−1 in northern Eurasia. From 1990 through 1995 the model simulated that these ecosystems stored 0.90 Pg C yr−1, with 0.27 Pg C yr−1 stored in North America and 0.63 Pg C yr−1 stored in northern Eurasia. Thus, in comparison to the 1980s, simulated net carbon storage in the 1990s was enhanced by an additional 0.35 Pg C yr−1 in extratropical terrestrial ecosystems, with most of the additional storage in northern Eurasia. The carbon storage simulated by TEM 5.0 in the 1980s and 1990s was lower than estimates based on other methodologies, including estimates by atmospheric inversion models and remote sensing and inventory analyses. This suggests that other issues besides the role of soil thermal dynamics may be responsible, in part, for the temporal and spatial dynamics of carbon storage of extratropical terrestrial ecosystems. In conclusion, the consideration of soil thermal dynamics and terrestrial cryospheric processes in modeling the global carbon cycle has helped to reduce biases in the simulation of the seasonality of carbon dynamics of extratropical terrestrial ecosystems. This progress should lead to an enhanced ability to clarify the role of other issues that influence carbon dynamics in terrestrial regions that experience seasonal freezing and thawing of soil.

Model and system learners, optimal process constructors and kinetic theory-based goal-oriented design: A new paradigm in materials and processes informatics

NASA Astrophysics Data System (ADS)

Abisset-Chavanne, Emmanuelle; Duval, Jean Louis; Cueto, Elias; Chinesta, Francisco

2018-05-01

Traditionally, Simulation-Based Engineering Sciences (SBES) has relied on the use of static data inputs (model parameters, initial or boundary conditions, … obtained from adequate experiments) to perform simulations. A new paradigm in the field of Applied Sciences and Engineering has emerged in the last decade. Dynamic Data-Driven Application Systems [9, 10, 11, 12, 22] allow the linkage of simulation tools with measurement devices for real-time control of simulations and applications, entailing the ability to dynamically incorporate additional data into an executing application, and in reverse, the ability of an application to dynamically steer the measurement process. It is in that context that traditional "digital-twins" are giving raise to a new generation of goal-oriented data-driven application systems, also known as "hybrid-twins", embracing models based on physics and models exclusively based on data adequately collected and assimilated for filling the gap between usual model predictions and measurements. Within this framework new methodologies based on model learners, machine learning and kinetic goal-oriented design are defining a new paradigm in materials, processes and systems engineering.

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

NASA Astrophysics Data System (ADS)

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

2014-09-01

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

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

PubMed

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

2014-09-01

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

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

PubMed Central

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

2014-01-01

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

Habituation based synaptic plasticity and organismic learning in a quantum perovskite

DOE PAGES

Zuo, Fan; Panda, Priyadarshini; Kotiuga, Michele; ...

2017-08-14

A central characteristic of living beings is the ability to learn from and respond to their environment leading to habit formation and decision making. This behavior, known as habituation, is universal among all forms of life with a central nervous system, and is also observed in single-cell organisms that do not possess a brain. Here, we report the discovery of habituation-based plasticity utilizing a perovskite quantum system by dynamical modulation of electron localization. Microscopic mechanisms and pathways that enable this organismic collective charge-lattice interaction are elucidated by first-principles theory, synchrotron investigations, ab initio molecular dynamics simulations, and in situ environmentalmore » breathing studies. In conclusion, we implement a learning algorithm inspired by the conductance relaxation behavior of perovskites that naturally incorporates habituation, and demonstrate learning to forget: a key feature of animal and human brains. Incorporating this elementary skill in learning boosts the capability of neural computing in a sequential, dynamic environment.« less

Habituation based synaptic plasticity and organismic learning in a quantum perovskite

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zuo, Fan; Panda, Priyadarshini; Kotiuga, Michele

A central characteristic of living beings is the ability to learn from and respond to their environment leading to habit formation and decision making. This behavior, known as habituation, is universal among all forms of life with a central nervous system, and is also observed in single-cell organisms that do not possess a brain. Here, we report the discovery of habituation-based plasticity utilizing a perovskite quantum system by dynamical modulation of electron localization. Microscopic mechanisms and pathways that enable this organismic collective charge-lattice interaction are elucidated by first-principles theory, synchrotron investigations, ab initio molecular dynamics simulations, and in situ environmentalmore » breathing studies. In conclusion, we implement a learning algorithm inspired by the conductance relaxation behavior of perovskites that naturally incorporates habituation, and demonstrate learning to forget: a key feature of animal and human brains. Incorporating this elementary skill in learning boosts the capability of neural computing in a sequential, dynamic environment.« less

Development of a non-linear simulation for generic hypersonic vehicles - ASUHS1

NASA Technical Reports Server (NTRS)

Salas, Juan; Lovell, T. Alan; Schmidt, David K.

1993-01-01

A nonlinear simulation is developed to model the longitudinal motion of a vehicle in hypersonic flight. The equations of motion pertinent to this study are presented. Analytic expressions for the aerodynamic forces acting on a hypersonic vehicle which were obtained from Newtonian Impact Theory are further developed. The control surface forces are further examined to incorporate vehicle elastic motion. The purpose is to establish feasible equations of motion which combine rigid body, elastic, and aeropropulsive dynamics for use in nonlinear simulations. The software package SIMULINK is used to implement the simulation. Also discussed are issues needing additional attention and potential problems associated with the implementation (with proposed solutions).

Structure and dynamics of the conserved protein GPI anchor core inserted into detergent micelles.

PubMed

Chevalier, Franck; Lopez-Prados, Javier; Groves, Patrick; Perez, Serge; Martín-Lomas, Manuel; Nieto, Pedro M

2006-10-01

A suitable approach which combines nuclear magnetic resonance (NMR) spectroscopy and molecular dynamics (MD) simulations have been used to study the structure and the dynamics of the glycosylphosphatidylinositol (GPI) anchor Manalphal-2Manalpha1-6Manalphal -4GlcNalpha1-6myo-inositol-1-OPO(3)-sn-1,2-dimyristoylglycerol (1) incorporated into dodecylphosphatidylcholine (DPC) micelles. The results have been compared to those previously obtained for the products obtainable from (1) after phospholipase cleavage, in aqueous solution. Relaxation and diffusion NMR experiments were used to establish the formation of stable aggregates and the insertion of (1) into the micelles. MD calculations were performed including explicit water, sodium and chloride ions and using the Particle Mesh Ewald approach for the evaluation of the electrostatic energy term. The MD predicted three dimensional structure and dynamics were substantiated by nuclear overhauser effect (NOE) measurements and relaxation data. The pseudopentasaccharide structure, which was not affected by incorporation of (1) into the micelle, showed a complex dynamic behaviour with a faster relative motion at the terminal mannopyranose unit and decreased mobility close to the micelle. This motion may be better described as an oscillation relative to the membrane rather than a folding event.

How the Dynamics of a Supramolecular Polymer Determines Its Dynamic Adaptivity and Stimuli-Responsiveness: Structure-Dynamics-Property Relationships From Coarse-Grained Simulations.

PubMed

Torchi, Andrea; Bochicchio, Davide; Pavan, Giovanni M

2018-04-12

The rational design of supramolecular polymers that can adapt or respond in time to specific stimuli in a controlled way is interesting for many applications, but this requires understanding the molecular factors that make the material faster or slower in responding to the stimulus. To this end, it is necessary to study the dynamic adaptive properties at submolecular resolution, which is difficult at an experimental level. Here we show coarse-grained molecular dynamics simulations (<5 Å resolution) demonstrating how the dynamic adaptivity and stimuli responsiveness of a supramolecular polymer is controlled by the intrinsic dynamics of the assembly, which is in turn determined by the structure of the monomers. As a representative case, we focus on a water-soluble 1,3,5-benzenetricarboxamide (BTA) supramolecular polymer incorporating (charged) receptor monomers, experimentally seen to undergo dynamic clustering following the superselective binding to a multivalent recruiter. Our simulations show that the dynamic reorganization of the supramolecular structure proceeds via monomer diffusion on the dynamic fiber surface (exchange within the fiber). Rationally changing the structure of the monomers to make the fiber surface more or less dynamic allows tuning the rate of response to the stimulus and of supramolecular reconfiguration. Simple in silico experiments draw a structure-dynamics-property relationship revealing the key factors underpinning the dynamic adaptivity and stimuli-responsiveness of these supramolecular polymers. We come out with clear evidence that to master the bioinspired properties of these fibers, it is necessary to control their intrinsic dynamics, while the high-resolution of our molecular models permits us to show how.

Pseudo hard-sphere potential for use in continuous molecular-dynamics simulation of spherical and chain molecules

NASA Astrophysics Data System (ADS)

Jover, J.; Haslam, A. J.; Galindo, A.; Jackson, G.; Müller, E. A.

2012-10-01

We present a continuous pseudo-hard-sphere potential based on a cut-and-shifted Mie (generalized Lennard-Jones) potential with exponents (50, 49). Using this potential one can mimic the volumetric, structural, and dynamic properties of the discontinuous hard-sphere potential over the whole fluid range. The continuous pseudo potential has the advantage that it may be incorporated directly into off-the-shelf molecular-dynamics code, allowing the user to capitalise on existing hardware and software advances. Simulation results for the compressibility factor of the fluid and solid phases of our pseudo hard spheres are presented and compared both to the Carnahan-Starling equation of state of the fluid and published data, the differences being indistinguishable within simulation uncertainty. The specific form of the potential is employed to simulate flexible chains formed from these pseudo hard spheres at contact (pearl-necklace model) for mc = 4, 5, 7, 8, 16, 20, 100, 201, and 500 monomer segments. The compressibility factor of the chains per unit of monomer, mc, approaches a limiting value at reasonably small values, mc < 50, as predicted by Wertheim's first order thermodynamic perturbation theory. Simulation results are also presented for highly asymmetric mixtures of pseudo hard spheres, with diameter ratios of 3:1, 5:1, 20:1 over the whole composition range.

Dynamical influence processes on networks: general theory and applications to social contagion.

PubMed

Harris, Kameron Decker; Danforth, Christopher M; Dodds, Peter Sheridan

2013-08-01

We study binary state dynamics on a network where each node acts in response to the average state of its neighborhood. By allowing varying amounts of stochasticity in both the network and node responses, we find different outcomes in random and deterministic versions of the model. In the limit of a large, dense network, however, we show that these dynamics coincide. We construct a general mean-field theory for random networks and show this predicts that the dynamics on the network is a smoothed version of the average response function dynamics. Thus, the behavior of the system can range from steady state to chaotic depending on the response functions, network connectivity, and update synchronicity. As a specific example, we model the competing tendencies of imitation and nonconformity by incorporating an off-threshold into standard threshold models of social contagion. In this way, we attempt to capture important aspects of fashions and societal trends. We compare our theory to extensive simulations of this "limited imitation contagion" model on Poisson random graphs, finding agreement between the mean-field theory and stochastic simulations.

Modifying a dynamic global vegetation model for simulating large spatial scale land surface water balances

NASA Astrophysics Data System (ADS)

Tang, G.; Bartlein, P. J.

2012-08-01

Satellite-based data, such as vegetation type and fractional vegetation cover, are widely used in hydrologic models to prescribe the vegetation state in a study region. Dynamic global vegetation models (DGVM) simulate land surface hydrology. Incorporation of satellite-based data into a DGVM may enhance a model's ability to simulate land surface hydrology by reducing the task of model parameterization and providing distributed information on land characteristics. The objectives of this study are to (i) modify a DGVM for simulating land surface water balances; (ii) evaluate the modified model in simulating actual evapotranspiration (ET), soil moisture, and surface runoff at regional or watershed scales; and (iii) gain insight into the ability of both the original and modified model to simulate large spatial scale land surface hydrology. To achieve these objectives, we introduce the "LPJ-hydrology" (LH) model which incorporates satellite-based data into the Lund-Potsdam-Jena (LPJ) DGVM. To evaluate the model we ran LH using historical (1981-2006) climate data and satellite-based land covers at 2.5 arc-min grid cells for the conterminous US and for the entire world using coarser climate and land cover data. We evaluated the simulated ET, soil moisture, and surface runoff using a set of observed or simulated data at different spatial scales. Our results demonstrate that spatial patterns of LH-simulated annual ET and surface runoff are in accordance with previously published data for the US; LH-modeled monthly stream flow for 12 major rivers in the US was consistent with observed values respectively during the years 1981-2006 (R2 > 0.46, p < 0.01; Nash-Sutcliffe Coefficient > 0.52). The modeled mean annual discharges for 10 major rivers worldwide also agreed well (differences < 15%) with observed values for these rivers. Compared to a degree-day method for snowmelt computation, the addition of the solar radiation effect on snowmelt enabled LH to better simulate monthly stream flow in winter and early spring for rivers located at mid-to-high latitudes. In addition, LH-modeled monthly soil moisture for the state of Illinois (US) agreed well (R2 = 0.79, p < 0.01) with observed data for the years 1984-2001. Overall, this study justifies both the feasibility of incorporating satellite-based land covers into a DGVM and the reliability of LH to simulate land-surface water balances. To better estimate surface/river runoff at mid-to-high latitudes, we recommended that LPJ-DGVM considers the effects of solar radiation on snowmelt.

Joint estimation of subject motion and tracer kinetic parameters of dynamic PET data in an EM framework

NASA Astrophysics Data System (ADS)

Jiao, Jieqing; Salinas, Cristian A.; Searle, Graham E.; Gunn, Roger N.; Schnabel, Julia A.

2012-02-01

Dynamic Positron Emission Tomography is a powerful tool for quantitative imaging of in vivo biological processes. The long scan durations necessitate motion correction, to maintain the validity of the dynamic measurements, which can be particularly challenging due to the low signal-to-noise ratio (SNR) and spatial resolution, as well as the complex tracer behaviour in the dynamic PET data. In this paper we develop a novel automated expectation-maximisation image registration framework that incorporates temporal tracer kinetic information to correct for inter-frame subject motion during dynamic PET scans. We employ the Zubal human brain phantom to simulate dynamic PET data using SORTEO (a Monte Carlo-based simulator), in order to validate the proposed method for its ability to recover imposed rigid motion. We have conducted a range of simulations using different noise levels, and corrupted the data with a range of rigid motion artefacts. The performance of our motion correction method is compared with pairwise registration using normalised mutual information as a voxel similarity measure (an approach conventionally used to correct for dynamic PET inter-frame motion based solely on intensity information). To quantify registration accuracy, we calculate the target registration error across the images. The results show that our new dynamic image registration method based on tracer kinetics yields better realignment of the simulated datasets, halving the target registration error when compared to the conventional method at small motion levels, as well as yielding smaller residuals in translation and rotation parameters. We also show that our new method is less affected by the low signal in the first few frames, which the conventional method based on normalised mutual information fails to realign.

Role of Dynamics in the Autoinhibition and Activation of the Exchange Protein Directly Activated by Cyclic AMP (EPAC)*

PubMed Central

VanSchouwen, Bryan; Selvaratnam, Rajeevan; Fogolari, Federico; Melacini, Giuseppe

2011-01-01

The exchange protein directly activated by cAMP (EPAC) is a key receptor of cAMP in eukaryotes and controls critical signaling pathways. Currently, no residue resolution information is available on the full-length EPAC dynamics, which are known to be pivotal determinants of allostery. In addition, no information is presently available on the intermediates for the classical induced fit and conformational selection activation pathways. Here these questions are addressed through molecular dynamics simulations on five key states along the thermodynamic cycle for the cAMP-dependent activation of a fully functional construct of EPAC2, which includes the cAMP-binding domain and the integral catalytic region. The simulations are not only validated by the agreement with the experimental trends in cAMP-binding domain dynamics determined by NMR, but they also reveal unanticipated dynamic attributes, rationalizing previously unexplained aspects of EPAC activation and autoinhibition. Specifically, the simulations show that cAMP binding causes an extensive perturbation of dynamics in the distal catalytic region, assisting the recognition of the Rap1b substrate. In addition, analysis of the activation intermediates points to a possible hybrid mechanism of EPAC allostery incorporating elements of both the induced fit and conformational selection models. In this mechanism an entropy compensation strategy results in a low free-energy pathway of activation. Furthermore, the simulations indicate that the autoinhibitory interactions of EPAC are more dynamic than previously anticipated, leading to a revised model of autoinhibition in which dynamics fine tune the stability of the autoinhibited state, optimally sensitizing it to cAMP while avoiding constitutive activation. PMID:21873431

A modified social force model for crowd dynamics

NASA Astrophysics Data System (ADS)

Hassan, Ummi Nurmasyitah; Zainuddin, Zarita; Abu-Sulyman, Ibtesam M.

2017-08-01

The Social Force Model (SFM) is one of the most successful models in microscopic pedestrian studies that is used to study the movement of pedestrians. Many modifications have been done to improvise the SFM by earlier researchers such as the incorporation of a constant respect factor into the self-stopping mechanism. Before the new mechanism is introduced, the researchers found out that a pedestrian will immediately come to a halt if other pedestrians are near to him, which seems to be an unrealistic behavior. Therefore, researchers introduce a self-slowing mechanism to gradually stop a pedestrian when he is approaching other pedestrians. Subsequently, the dynamic respect factor is introduced into the self-slowing mechanism based on the density of the pedestrians to make the model even more realistic. In real life situations, the respect factor of the pedestrians should be dynamic values instead of a constant value. However, when we reproduce the simulation of the dynamic respect factor, we found that the movement of the pedestrians are unrealistic because the pedestrians are lacking perception of the pedestrians in front of him. In this paper, we adopted both dynamic respect factor and dynamic angular parameter, called modified dynamic respect factor, which is dependent on the density of the pedestrians. Simulations are performed in a normal unidirectional walkway to compare the simulated pedestrians' movements produced by both models. The results obtained showed that the modified dynamic respect factor produces more realistic movement of the pedestrians which conform to the real situation. Moreover, we also found that the simulations endow the pedestrian with a self-slowing mechanism and a perception of other pedestrians in front of him.

Simulation model of a twin-tail, high performance airplane

NASA Technical Reports Server (NTRS)

Buttrill, Carey S.; Arbuckle, P. Douglas; Hoffler, Keith D.

1992-01-01

The mathematical model and associated computer program to simulate a twin-tailed high performance fighter airplane (McDonnell Douglas F/A-18) are described. The simulation program is written in the Advanced Continuous Simulation Language. The simulation math model includes the nonlinear six degree-of-freedom rigid-body equations, an engine model, sensors, and first order actuators with rate and position limiting. A simplified form of the F/A-18 digital control laws (version 8.3.3) are implemented. The simulated control law includes only inner loop augmentation in the up and away flight mode. The aerodynamic forces and moments are calculated from a wind-tunnel-derived database using table look-ups with linear interpolation. The aerodynamic database has an angle-of-attack range of -10 to +90 and a sideslip range of -20 to +20 degrees. The effects of elastic deformation are incorporated in a quasi-static-elastic manner. Elastic degrees of freedom are not actively simulated. In the engine model, the throttle-commanded steady-state thrust level and the dynamic response characteristics of the engine are based on airflow rate as determined from a table look-up. Afterburner dynamics are switched in at a threshold based on the engine airflow and commanded thrust.

A generic biogeochemical module for Earth system models: Next Generation BioGeoChemical Module (NGBGC), version 1.0

NASA Astrophysics Data System (ADS)

Fang, Y.; Huang, M.; Liu, C.; Li, H.; Leung, L. R.

2013-11-01

Physical and biogeochemical processes regulate soil carbon dynamics and CO2 flux to and from the atmosphere, influencing global climate changes. Integration of these processes into Earth system models (e.g., community land models (CLMs)), however, currently faces three major challenges: (1) extensive efforts are required to modify modeling structures and to rewrite computer programs to incorporate new or updated processes as new knowledge is being generated, (2) computational cost is prohibitively expensive to simulate biogeochemical processes in land models due to large variations in the rates of biogeochemical processes, and (3) various mathematical representations of biogeochemical processes exist to incorporate different aspects of fundamental mechanisms, but systematic evaluation of the different mathematical representations is difficult, if not impossible. To address these challenges, we propose a new computational framework to easily incorporate physical and biogeochemical processes into land models. The new framework consists of a new biogeochemical module, Next Generation BioGeoChemical Module (NGBGC), version 1.0, with a generic algorithm and reaction database so that new and updated processes can be incorporated into land models without the need to manually set up the ordinary differential equations to be solved numerically. The reaction database consists of processes of nutrient flow through the terrestrial ecosystems in plants, litter, and soil. This framework facilitates effective comparison studies of biogeochemical cycles in an ecosystem using different conceptual models under the same land modeling framework. The approach was first implemented in CLM and benchmarked against simulations from the original CLM-CN code. A case study was then provided to demonstrate the advantages of using the new approach to incorporate a phosphorus cycle into CLM. To our knowledge, the phosphorus-incorporated CLM is a new model that can be used to simulate phosphorus limitation on the productivity of terrestrial ecosystems. The method presented here could in theory be applied to simulate biogeochemical cycles in other Earth system models.

Effect of motor dynamics on nonlinear feedback robot arm control

NASA Technical Reports Server (NTRS)

Tarn, Tzyh-Jong; Li, Zuofeng; Bejczy, Antal K.; Yun, Xiaoping

1991-01-01

A nonlinear feedback robot controller that incorporates the robot manipulator dynamics and the robot joint motor dynamics is proposed. The manipulator dynamics and the motor dynamics are coupled to obtain a third-order-dynamic model, and differential geometric control theory is applied to produce a linearized and decoupled robot controller. The derived robot controller operates in the robot task space, thus eliminating the need for decomposition of motion commands into robot joint space commands. Computer simulations are performed to verify the feasibility of the proposed robot controller. The controller is further experimentally evaluated on the PUMA 560 robot arm. The experiments show that the proposed controller produces good trajectory tracking performances and is robust in the presence of model inaccuracies. Compared with a nonlinear feedback robot controller based on the manipulator dynamics only, the proposed robot controller yields conspicuously improved performance.

Anatomically accurate individual face modeling.

PubMed

Zhang, Yu; Prakash, Edmond C; Sung, Eric

2003-01-01

This paper presents a new 3D face model of a specific person constructed from the anatomical perspective. By exploiting the laser range data, a 3D facial mesh precisely representing the skin geometry is reconstructed. Based on the geometric facial mesh, we develop a deformable multi-layer skin model. It takes into account the nonlinear stress-strain relationship and dynamically simulates the non-homogenous behavior of the real skin. The face model also incorporates a set of anatomically-motivated facial muscle actuators and underlying skull structure. Lagrangian mechanics governs the facial motion dynamics, dictating the dynamic deformation of facial skin in response to the muscle contraction.

A generic biogeochemical module for earth system models

NASA Astrophysics Data System (ADS)

Fang, Y.; Huang, M.; Liu, C.; Li, H.-Y.; Leung, L. R.

2013-06-01

Physical and biogeochemical processes regulate soil carbon dynamics and CO2 flux to and from the atmosphere, influencing global climate changes. Integration of these processes into earth system models (e.g. community land models - CLM), however, currently faces three major challenges: (1) extensive efforts are required to modify modeling structures and to rewrite computer programs to incorporate new or updated processes as new knowledge is being generated, (2) computational cost is prohibitively expensive to simulate biogeochemical processes in land models due to large variations in the rates of biogeochemical processes, and (3) various mathematical representations of biogeochemical processes exist to incorporate different aspects of fundamental mechanisms, but systematic evaluation of the different mathematical representations is difficult, if not impossible. To address these challenges, we propose a new computational framework to easily incorporate physical and biogeochemical processes into land models. The new framework consists of a new biogeochemical module with a generic algorithm and reaction database so that new and updated processes can be incorporated into land models without the need to manually set up the ordinary differential equations to be solved numerically. The reaction database consists of processes of nutrient flow through the terrestrial ecosystems in plants, litter and soil. This framework facilitates effective comparison studies of biogeochemical cycles in an ecosystem using different conceptual models under the same land modeling framework. The approach was first implemented in CLM and benchmarked against simulations from the original CLM-CN code. A case study was then provided to demonstrate the advantages of using the new approach to incorporate a phosphorus cycle into the CLM model. To our knowledge, the phosphorus-incorporated CLM is a new model that can be used to simulate phosphorus limitation on the productivity of terrestrial ecosystems.

GPU-accelerated Red Blood Cells Simulations with Transport Dissipative Particle Dynamics.

PubMed

Blumers, Ansel L; Tang, Yu-Hang; Li, Zhen; Li, Xuejin; Karniadakis, George E

2017-08-01

Mesoscopic numerical simulations provide a unique approach for the quantification of the chemical influences on red blood cell functionalities. The transport Dissipative Particles Dynamics (tDPD) method can lead to such effective multiscale simulations due to its ability to simultaneously capture mesoscopic advection, diffusion, and reaction. In this paper, we present a GPU-accelerated red blood cell simulation package based on a tDPD adaptation of our red blood cell model, which can correctly recover the cell membrane viscosity, elasticity, bending stiffness, and cross-membrane chemical transport. The package essentially processes all computational workloads in parallel by GPU, and it incorporates multi-stream scheduling and non-blocking MPI communications to improve inter-node scalability. Our code is validated for accuracy and compared against the CPU counterpart for speed. Strong scaling and weak scaling are also presented to characterizes scalability. We observe a speedup of 10.1 on one GPU over all 16 cores within a single node, and a weak scaling efficiency of 91% across 256 nodes. The program enables quick-turnaround and high-throughput numerical simulations for investigating chemical-driven red blood cell phenomena and disorders.

Dynamics of Magnetopause Reconnection in Response to Variable Solar Wind Conditions

NASA Astrophysics Data System (ADS)

Berchem, J.; Richard, R. L.; Escoubet, C. P.; Pitout, F.

2017-12-01

Quantifying the dynamics of magnetopause reconnection in response to variable solar wind driving is essential to advancing our predictive understanding of the interaction of the solar wind/IMF with the magnetosphere. To this end we have carried out numerical studies that combine global magnetohydrodynamic (MHD) and Large-Scale Kinetic (LSK) simulations to identify and understand the effects of solar wind/IMF variations. The use of the low dissipation, high resolution UCLA MHD code incorporating a non-linear local resistivity allows the representation of the global configuration of the dayside magnetosphere while the use of LSK ion test particle codes with distributed particle detectors allows us to compare the simulation results with spacecraft observations such as ion dispersion signatures observed by the Cluster spacecraft. We present the results of simulations that focus on the impacts of relatively simple solar wind discontinuities on the magnetopause and examine how the recent history of the interaction of the magnetospheric boundary with solar wind discontinuities can modify the dynamics of magnetopause reconnection in response to the solar wind input.

Development of a helicopter rotor/propulsion system dynamics analysis

NASA Technical Reports Server (NTRS)

Warmbrodt, W.; Hull, R.

1982-01-01

A time-domain analysis of coupled engine/drive train/rotor dynamics of a twin-engine, single main rotor helicopter model has been performed. The analysis incorporates an existing helicopter model with nonlinear simulations of a helicopter turboshaft engine and its fuel controller. System dynamic behavior is studied using the resulting simulation which included representations for the two engines and their fuel controllers, drive system, main rotor, tail rotor, and aircraft rigid body motions. Time histories of engine and rotor RPM response to pilot control inputs are studied for a baseline rotor and propulsion system model. Sensitivity of rotor RPM droop to fuel controller gain changes and collective input feed-forward gain changes are studied. Torque-load-sharing between the two engines is investigated by making changes in the fuel controller feedback paths. A linear engine model is derived from the nonlinear engine simulation and used in the coupled system analysis. This four-state linear engine model is then reduced to a three-state model. The effect of this simplification on coupled system behavior is shown.

Analysis of dispatching rules in a stochastic dynamic job shop manufacturing system with sequence-dependent setup times

NASA Astrophysics Data System (ADS)

Sharma, Pankaj; Jain, Ajai

2014-12-01

Stochastic dynamic job shop scheduling problem with consideration of sequence-dependent setup times are among the most difficult classes of scheduling problems. This paper assesses the performance of nine dispatching rules in such shop from makespan, mean flow time, maximum flow time, mean tardiness, maximum tardiness, number of tardy jobs, total setups and mean setup time performance measures viewpoint. A discrete event simulation model of a stochastic dynamic job shop manufacturing system is developed for investigation purpose. Nine dispatching rules identified from literature are incorporated in the simulation model. The simulation experiments are conducted under due date tightness factor of 3, shop utilization percentage of 90% and setup times less than processing times. Results indicate that shortest setup time (SIMSET) rule provides the best performance for mean flow time and number of tardy jobs measures. The job with similar setup and modified earliest due date (JMEDD) rule provides the best performance for makespan, maximum flow time, mean tardiness, maximum tardiness, total setups and mean setup time measures.

Dynamic electrical impedance imaging with the interacting multiple model scheme.

PubMed

Kim, Kyung Youn; Kim, Bong Seok; Kim, Min Chan; Kim, Sin; Isaacson, David; Newell, Jonathan C

2005-04-01

In this paper, an effective dynamical EIT imaging scheme is presented for on-line monitoring of the abruptly changing resistivity distribution inside the object, based on the interacting multiple model (IMM) algorithm. The inverse problem is treated as a stochastic nonlinear state estimation problem with the time-varying resistivity (state) being estimated on-line with the aid of the IMM algorithm. In the design of the IMM algorithm multiple models with different process noise covariance are incorporated to reduce the modeling uncertainty. Simulations and phantom experiments are provided to illustrate the proposed algorithm.

Dynamic characteristics of specialty composite structures with embedded damping layers

NASA Technical Reports Server (NTRS)

Saravanos, D. A.; Chamis, C. C.

1993-01-01

Damping mechanics for simulating the damped dynamic characteristics in specialty composite structures with compliant interlaminar damping layers are presented. Finite-element based mechanics incorporating a discrete layer (or layer-wise) laminate damping theory are utilized to represent general laminate configurations in terms of lay-up and fiber orientation angles, cross-sectional thickness, shape, and boundary conditions. Evaluations of the method with exact solutions and experimental data illustrate the accuracy of the method. Additional applications investigate the potential for significant damping enhancement in angle-ply composite laminates with cocured interlaminar damping layers.

Shuttle program. MCC level C formulation requirements: Shuttle TAEM guidance and flight control

NASA Technical Reports Server (NTRS)

Carman, G. L.

1980-01-01

The Level C requirements for the shuttle orbiter terminal area energy management (TAEM) guidance and flight control functions to be incorporated into the Mission Control Center entry profile planning processor are defined. This processor will be used for preentry evaluation of the entry through landing maneuvers, and will include a simplified three degree-of-freedom model of the body rotational dynamics that is necessary to account for the effects of attitude response on the trajectory dynamics. This simulation terminates at TAEM-autoland interface.

Towards a comprehensive framework for cosimulation of dynamic models with an emphasis on time stepping

NASA Astrophysics Data System (ADS)

Hoepfer, Matthias

Over the last two decades, computer modeling and simulation have evolved as the tools of choice for the design and engineering of dynamic systems. With increased system complexities, modeling and simulation become essential enablers for the design of new systems. Some of the advantages that modeling and simulation-based system design allows for are the replacement of physical tests to ensure product performance, reliability and quality, the shortening of design cycles due to the reduced need for physical prototyping, the design for mission scenarios, the invoking of currently nonexisting technologies, and the reduction of technological and financial risks. Traditionally, dynamic systems are modeled in a monolithic way. Such monolithic models include all the data, relations and equations necessary to represent the underlying system. With increased complexity of these models, the monolithic model approach reaches certain limits regarding for example, model handling and maintenance. Furthermore, while the available computer power has been steadily increasing according to Moore's Law (a doubling in computational power every 10 years), the ever-increasing complexities of new models have negated the increased resources available. Lastly, modern systems and design processes are interdisciplinary, enforcing the necessity to make models more flexible to be able to incorporate different modeling and design approaches. The solution to bypassing the shortcomings of monolithic models is cosimulation. In a very general sense, co-simulation addresses the issue of linking together different dynamic sub-models to a model which represents the overall, integrated dynamic system. It is therefore an important enabler for the design of interdisciplinary, interconnected, highly complex dynamic systems. While a basic co-simulation setup can be very easy, complications can arise when sub-models display behaviors such as algebraic loops, singularities, or constraints. This work frames the co-simulation approach to modeling and simulation. It lays out the general approach to dynamic system co-simulation, and gives a comprehensive overview of what co-simulation is and what it is not. It creates a taxonomy of the requirements and limits of co-simulation, and the issues arising with co-simulating sub-models. Possible solutions towards resolving the stated problems are investigated to a certain depth. A particular focus is given to the issue of time stepping. It will be shown that for dynamic models, the selection of the simulation time step is a crucial issue with respect to computational expense, simulation accuracy, and error control. The reasons for this are discussed in depth, and a time stepping algorithm for co-simulation with unknown dynamic sub-models is proposed. Motivations and suggestions for the further treatment of selected issues are presented.

CDMetaPOP: An individual-based, eco-evolutionary model for spatially explicit simulation of landscape demogenetics

USGS Publications Warehouse

Landguth, Erin L; Bearlin, Andrew; Day, Casey; Dunham, Jason B.

2016-01-01

1. Combining landscape demographic and genetics models offers powerful methods for addressing questions for eco-evolutionary applications.2. Using two illustrative examples, we present Cost–Distance Meta-POPulation, a program to simulate changes in neutral and/or selection-driven genotypes through time as a function of individual-based movement, complex spatial population dynamics, and multiple and changing landscape drivers.3. Cost–Distance Meta-POPulation provides a novel tool for questions in landscape genetics by incorporating population viability analysis, while linking directly to conservation applications.

Migration mechanisms of a faceted grain boundary

NASA Astrophysics Data System (ADS)

Hadian, R.; Grabowski, B.; Finnis, M. W.; Neugebauer, J.

2018-04-01

We report molecular dynamics simulations and their analysis for a mixed tilt and twist grain boundary vicinal to the Σ 7 symmetric tilt boundary of the type {1 2 3 } in aluminum. When minimized in energy at 0 K , a grain boundary of this type exhibits nanofacets that contain kinks. We observe that at higher temperatures of migration simulations, given extended annealing times, it is energetically favorable for these nanofacets to coalesce into a large terrace-facet structure. Therefore, we initiate the simulations from such a structure and study as a function of applied driving force and temperature how the boundary migrates. We find the migration of a faceted boundary can be described in terms of the flow of steps. The migration is dominated at lower driving force by the collective motion of the steps incorporated in the facet, and at higher driving forces by the step detachment from the terrace-facet junction and propagation of steps across the terraces. The velocity of steps on terraces is faster than their velocity when incorporated in the facet, and very much faster than the velocity of the facet profile itself, which is almost stationary. A simple kinetic Monte Carlo model matches the broad kinematic features revealed by the molecular dynamics. Since the mechanisms seem likely to be very general on kinked grain-boundary planes, the step-flow description is a promising approach to more quantitative modeling of general grain boundaries.

A 3-D Finite-Volume Non-hydrostatic Icosahedral Model (NIM)

NASA Astrophysics Data System (ADS)

Lee, Jin

2014-05-01

The Nonhydrostatic Icosahedral Model (NIM) formulates the latest numerical innovation of the three-dimensional finite-volume control volume on the quasi-uniform icosahedral grid suitable for ultra-high resolution simulations. NIM's modeling goal is to improve numerical accuracy for weather and climate simulations as well as to utilize the state-of-art computing architecture such as massive parallel CPUs and GPUs to deliver routine high-resolution forecasts in timely manner. NIM dynamic corel innovations include: * A local coordinate system remapped spherical surface to plane for numerical accuracy (Lee and MacDonald, 2009), * Grid points in a table-driven horizontal loop that allow any horizontal point sequence (A.E. MacDonald, et al., 2010), * Flux-Corrected Transport formulated on finite-volume operators to maintain conservative positive definite transport (J.-L, Lee, ET. Al., 2010), *Icosahedral grid optimization (Wang and Lee, 2011), * All differentials evaluated as three-dimensional finite-volume integrals around the control volume. The three-dimensional finite-volume solver in NIM is designed to improve pressure gradient calculation and orographic precipitation over complex terrain. NIM dynamical core has been successfully verified with various non-hydrostatic benchmark test cases such as internal gravity wave, and mountain waves in Dynamical Cores Model Inter-comparisons Projects (DCMIP). Physical parameterizations suitable for NWP are incorporated into NIM dynamical core and successfully tested with multimonth aqua-planet simulations. Recently, NIM has started real data simulations using GFS initial conditions. Results from the idealized tests as well as real-data simulations will be shown in the conference.

Incorporating Modeling and Simulations in Undergraduate Biophysical Chemistry Course to Promote Understanding of Structure-Dynamics-Function Relationships in Proteins

ERIC Educational Resources Information Center

Hati, Sanchita; Bhattacharyya, Sudeep

2016-01-01

A project-based biophysical chemistry laboratory course, which is offered to the biochemistry and molecular biology majors in their senior year, is described. In this course, the classroom study of the structure-function of biomolecules is integrated with the discovery-guided laboratory study of these molecules using computer modeling and…

Lennard-Jones type pair-potential method for coarse-grained lipid bilayer membrane simulations in LAMMPS

NASA Astrophysics Data System (ADS)

Fu, S.-P.; Peng, Z.; Yuan, H.; Kfoury, R.; Young, Y.-N.

2017-01-01

Lipid bilayer membranes have been extensively studied by coarse-grained molecular dynamics simulations. Numerical efficiencies have been reported in the cases of aggressive coarse-graining, where several lipids are coarse-grained into a particle of size 4 ∼ 6 nm so that there is only one particle in the thickness direction. Yuan et al. proposed a pair-potential between these one-particle-thick coarse-grained lipid particles to capture the mechanical properties of a lipid bilayer membrane, such as gel-fluid-gas phase transitions of lipids, diffusion, and bending rigidity Yuan et al. (2010). In this work we implement such an interaction potential in LAMMPS to simulate large-scale lipid systems such as a giant unilamellar vesicle (GUV) and red blood cells (RBCs). We also consider the effect of cytoskeleton on the lipid membrane dynamics as a model for RBC dynamics, and incorporate coarse-grained water molecules to account for hydrodynamic interactions. The interaction between the coarse-grained water molecules (explicit solvent molecules) is modeled as a Lennard-Jones (L-J) potential. To demonstrate that the proposed methods do capture the observed dynamics of vesicles and RBCs, we focus on two sets of LAMMPS simulations: 1. Vesicle shape transitions with enclosed volume; 2. RBC shape transitions with different enclosed volume. Finally utilizing the parallel computing capability in LAMMPS, we provide some timing results for parallel coarse-grained simulations to illustrate that it is possible to use LAMMPS to simulate large-scale realistic complex biological membranes for more than 1 ms.

Novel changes in discoidal high density lipoprotein morphology: a molecular dynamics study.

PubMed

Catte, Andrea; Patterson, James C; Jones, Martin K; Jerome, W Gray; Bashtovyy, Denys; Su, Zhengchang; Gu, Feifei; Chen, Jianguo; Aliste, Marcela P; Harvey, Stephen C; Li, Ling; Weinstein, Gilbert; Segrest, Jere P

2006-06-15

ApoA-I is a uniquely flexible lipid-scavenging protein capable of incorporating phospholipids into stable particles. Here we report molecular dynamics simulations on a series of progressively smaller discoidal high density lipoprotein particles produced by incremental removal of palmitoyloleoylphosphatidylcholine via four different pathways. The starting model contained 160 palmitoyloleoylphosphatidylcholines and a belt of two antiparallel amphipathic helical lipid-associating domains of apolipoprotein (apo) A-I. The results are particularly compelling. After a few nanoseconds of molecular dynamics simulation, independent of the starting particle and method of size reduction, all simulated double belts of the four lipidated apoA-I particles have helical domains that impressively approximate the x-ray crystal structure of lipid-free apoA-I, particularly between residues 88 and 186. These results provide atomic resolution models for two of the particles produced by in vitro reconstitution of nascent high density lipoprotein particles. These particles, measuring 95 angstroms and 78 angstroms by nondenaturing gradient gel electrophoresis, correspond in composition and in size/shape (by negative stain electron microscopy) to the simulated particles with molar ratios of 100:2 and 50:2, respectively. The lipids of the 100:2 particle family form minimal surfaces at their monolayer-monolayer interface, whereas the 50:2 particle family displays a lipid pocket capable of binding a dynamic range of phospholipid molecules.

Novel Changes in Discoidal High Density Lipoprotein Morphology: A Molecular Dynamics Study

PubMed Central

Catte, Andrea; Patterson, James C.; Jones, Martin K.; Jerome, W. Gray; Bashtovyy, Denys; Su, Zhengchang; Gu, Feifei; Chen, Jianguo; Aliste, Marcela P.; Harvey, Stephen C.; Li, Ling; Weinstein, Gilbert; Segrest, Jere P.

2006-01-01

ApoA-I is a uniquely flexible lipid-scavenging protein capable of incorporating phospholipids into stable particles. Here we report molecular dynamics simulations on a series of progressively smaller discoidal high density lipoprotein particles produced by incremental removal of palmitoyloleoylphosphatidylcholine via four different pathways. The starting model contained 160 palmitoyloleoylphosphatidylcholines and a belt of two antiparallel amphipathic helical lipid-associating domains of apolipoprotein (apo) A-I. The results are particularly compelling. After a few nanoseconds of molecular dynamics simulation, independent of the starting particle and method of size reduction, all simulated double belts of the four lipidated apoA-I particles have helical domains that impressively approximate the x-ray crystal structure of lipid-free apoA-I, particularly between residues 88 and 186. These results provide atomic resolution models for two of the particles produced by in vitro reconstitution of nascent high density lipoprotein particles. These particles, measuring 95 Å and 78 Å by nondenaturing gradient gel electrophoresis, correspond in composition and in size/shape (by negative stain electron microscopy) to the simulated particles with molar ratios of 100:2 and 50:2, respectively. The lipids of the 100:2 particle family form minimal surfaces at their monolayer-monolayer interface, whereas the 50:2 particle family displays a lipid pocket capable of binding a dynamic range of phospholipid molecules. PMID:16581834

Communication: Improved ab initio molecular dynamics by minimally biasing with experimental data

NASA Astrophysics Data System (ADS)

White, Andrew D.; Knight, Chris; Hocky, Glen M.; Voth, Gregory A.

2017-01-01

Accounting for electrons and nuclei simultaneously is a powerful capability of ab initio molecular dynamics (AIMD). However, AIMD is often unable to accurately reproduce properties of systems such as water due to inaccuracies in the underlying electronic density functionals. This shortcoming is often addressed by added empirical corrections and/or increasing the simulation temperature. We present here a maximum-entropy approach to directly incorporate limited experimental data via a minimal bias. Biased AIMD simulations of water and an excess proton in water are shown to give significantly improved properties both for observables which were biased to match experimental data and for unbiased observables. This approach also yields new physical insight into inaccuracies in the underlying density functional theory as utilized in the unbiased AIMD.

Communication: Improved ab initio molecular dynamics by minimally biasing with experimental data.

PubMed

White, Andrew D; Knight, Chris; Hocky, Glen M; Voth, Gregory A

2017-01-28

Accounting for electrons and nuclei simultaneously is a powerful capability of ab initio molecular dynamics (AIMD). However, AIMD is often unable to accurately reproduce properties of systems such as water due to inaccuracies in the underlying electronic density functionals. This shortcoming is often addressed by added empirical corrections and/or increasing the simulation temperature. We present here a maximum-entropy approach to directly incorporate limited experimental data via a minimal bias. Biased AIMD simulations of water and an excess proton in water are shown to give significantly improved properties both for observables which were biased to match experimental data and for unbiased observables. This approach also yields new physical insight into inaccuracies in the underlying density functional theory as utilized in the unbiased AIMD.

Incorporation of SemiSpan SuperSonic Transport (S4T) Aeroservoelastic Models into SAREC-ASV Simulation

NASA Technical Reports Server (NTRS)

Christhilf, David M.; Pototzky, Anthony S.; Stevens, William L.

2010-01-01

The Simulink-based Simulation Architecture for Evaluating Controls for Aerospace Vehicles (SAREC-ASV) was modified to incorporate linear models representing aeroservoelastic characteristics of the SemiSpan SuperSonic Transport (S4T) wind-tunnel model. The S4T planform is for a Technology Concept Aircraft (TCA) design from the 1990s. The model has three control surfaces and is instrumented with accelerometers and strain gauges. Control laws developed for wind-tunnel testing for Ride Quality Enhancement, Gust Load Alleviation, and Flutter Suppression System functions were implemented in the simulation. The simulation models open- and closed-loop response to turbulence and to control excitation. It provides time histories for closed-loop stable conditions above the open-loop flutter boundary. The simulation is useful for assessing the potential impact of closed-loop control rate and position saturation. It also provides a means to assess fidelity of system identification procedures by providing time histories for a known plant model, with and without unmeasured turbulence as a disturbance. Sets of linear models representing different Mach number and dynamic pressure conditions were implemented as MATLAB Linear Time Invariant (LTI) objects. Configuration changes were implemented by selecting which LTI object to use in a Simulink template block. A limited comparison of simulation versus wind-tunnel results is shown.

Using a full annual cycle model to evaluate long-term population viability of the conservation-reliant Kirtland's warbler after successful recovery

USGS Publications Warehouse

Brown, Donald J.; Ribic, Christine; Donner, Deahn M.; Nelson, Mark D.; Bocetti, Carol I.; Deloria-Sheffield, Christie M.

2017-01-01

Long-term management planning for conservation-reliant migratory songbirds is particularly challenging because habitat quality in different stages and geographic locations of the annual cycle can have direct and carry-over effects that influence the population dynamics. The Neotropical migratory songbird Kirtland's warbler Setophaga kirtlandii (Baird 1852) is listed as endangered under the U.S. Endangered Species Act and Near Threatened under the IUCN Red List. This conservation-reliant species is being considered for U.S. federal delisting because the species has surpassed the designated 1000 breeding pairs recovery threshold since 2001.To help inform the delisting decision and long-term management efforts, we developed a population simulation model for the Kirtland's warbler that incorporated both breeding and wintering grounds habitat dynamics, and projected population viability based on current environmental conditions and potential future management scenarios. Future management scenarios included the continuation of current management conditions, reduced productivity and carrying capacity due to the changes in habitat suitability from the creation of experimental jack pine Pinus banksiana (Lamb.) plantations, and reduced productivity from alteration of the brown-headed cowbird Molothrus ater (Boddaert 1783) removal programme.Linking wintering grounds precipitation to productivity improved the accuracy of the model for replicating past observed population dynamics. Our future simulations indicate that the Kirtland's warbler population is stable under two potential future management scenarios: (i) continuation of current management practices and (ii) spatially restricting cowbird removal to the core breeding area, assuming that cowbirds reduce productivity in the remaining patches by ≤41%. The additional future management scenarios we assessed resulted in population declines.Synthesis and applications. Our study indicates that the Kirtland's warbler population is stable under current management conditions and that the jack pine plantation and cowbird removal programmes continue to be necessary for the long-term persistence of the species. This study represents one of the first attempts to incorporate full annual cycle dynamics into a population viability analysis for a migratory bird, and our results indicate that incorporating wintering grounds dynamics improved the model performance.

Extended frequency turbofan model

NASA Technical Reports Server (NTRS)

Mason, J. R.; Park, J. W.; Jaekel, R. F.

1980-01-01

The fan model was developed using two dimensional modeling techniques to add dynamic radial coupling between the core stream and the bypass stream of the fan. When incorporated into a complete TF-30 engine simulation, the fan model greatly improved compression system frequency response to planar inlet pressure disturbances up to 100 Hz. The improved simulation also matched engine stability limits at 15 Hz, whereas the one dimensional fan model required twice the inlet pressure amplitude to stall the simulation. With verification of the two dimensional fan model, this program formulated a high frequency F-100(3) engine simulation using row by row compression system characteristics. In addition to the F-100(3) remote splitter fan, the program modified the model fan characteristics to simulate a proximate splitter version of the F-100(3) engine.

Creating interactive physics simulations using the power of GeoGebra

NASA Astrophysics Data System (ADS)

Walsh, Tom

2017-05-01

I have long incorporated physics simulations in my physics teaching, and truly appreciate those who have made their simulations available to the public. I often would think of an idea for a simulation I would love to be able to use, but with no real programming background I did not know how I could make my own. That was the case until I discovered GeoGebra, which is an open source software offering "Dynamic Mathematics for Teaching and Learning." GeoGebra is freely available for non-commercial users. It is powerful, easy to learn, and versatile. There are versions for Windows, Mac, and Linux, as well as tablet and phone versions. It can also be run directly from a Chrome browser.

A mathematical and experimental simulation of the hematological response to weightlessness

NASA Technical Reports Server (NTRS)

Kimzey, S. L.; Leonard, J. I.; Johnson, P. C.

1979-01-01

A mathematical model of erythropoiesis control was used to simulate the effects of bedrest and zero-g on the circulating red cell mass. The model incorporates the best current understanding of the dynamics of red cell production and destruction and the associated feedback regulation. Specifically studied were the hemodynamic responses of a 28-day bedrest study devised to simulate Skylab experience. The results support the hypothesis that red cell loss during supine bedrest is a normal physiological feedback process in response to hemoconcentration enhanced tissue oxygenation and suppression of red cell production. Model simulation suggested the possibilities that this period was marked by some combination of increased oxygen-hemoglobin affinity, small reduction in mean red cell life span, ineffective erythropoiesis, or abnormal reticulocytosis.

Virtual Reality Hysteroscopy

PubMed

Levy

1996-08-01

New interactive computer technologies are having a significant influence on medical education, training, and practice. The newest innovation in computer technology, virtual reality, allows an individual to be immersed in a dynamic computer-generated, three-dimensional environment and can provide realistic simulations of surgical procedures. A new virtual reality hysteroscope passes through a sensing device that synchronizes movements with a three-dimensional model of a uterus. Force feedback is incorporated into this model, so the user actually experiences the collision of an instrument against the uterine wall or the sensation of the resistance or drag of a resectoscope as it cuts through a myoma in a virtual environment. A variety of intrauterine pathologies and procedures are simulated, including hyperplasia, cancer, resection of a uterine septum, polyp, or myoma, and endometrial ablation. This technology will be incorporated into comprehensive training programs that will objectively assess hand-eye coordination and procedural skills. It is possible that by incorporating virtual reality into hysteroscopic training programs, a decrease in the learning curve and the number of complications presently associated with the procedures may be realized. Prospective studies are required to assess these potential benefits.

Assessment of the utility of contact-based restraints in accelerating the prediction of protein structure using molecular dynamics simulations.

PubMed

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

2016-01-01

Molecular dynamics (MD) simulation is a well-established tool for the computational study of protein structure and dynamics, but its application to the important problem of protein structure prediction remains challenging, in part because extremely long timescales can be required to reach the native structure. Here, we examine the extent to which the use of low-resolution information in the form of residue-residue contacts, which can often be inferred from bioinformatics or experimental studies, can accelerate the determination of protein structure in simulation. We incorporated sets of 62, 31, or 15 contact-based restraints in MD simulations of ubiquitin, a benchmark system known to fold to the native state on the millisecond timescale in unrestrained simulations. One-third of the restrained simulations folded to the native state within a few tens of microseconds-a speedup of over an order of magnitude compared with unrestrained simulations and a demonstration of the potential for limited amounts of structural information to accelerate structure determination. Almost all of the remaining ubiquitin simulations reached near-native conformations within a few tens of microseconds, but remained trapped there, apparently due to the restraints. We discuss potential methodological improvements that would facilitate escape from these near-native traps and allow more simulations to quickly reach the native state. Finally, using a target from the Critical Assessment of protein Structure Prediction (CASP) experiment, we show that distance restraints can improve simulation accuracy: In our simulations, restraints stabilized the native state of the protein, enabling a reasonable structural model to be inferred. © 2015 The Authors Protein Science published by Wiley Periodicals, Inc. on behalf of The Protein Society.

Molecular dynamics study of strengthening mechanism of nanolaminated graphene/Cu composites under compression.

PubMed

Weng, Shayuan; Ning, Huiming; Fu, Tao; Hu, Ning; Zhao, Yinbo; Huang, Cheng; Peng, Xianghe

2018-02-15

Molecular dynamics simulations of nanolaminated graphene/Cu (NGCu) and pure Cu under compression are conducted to investigate the underlying strengthening mechanism of graphene and the effect of lamella thickness. It is found that the stress-strain curves of NGCu undergo 3 regimes i.e. the elastic regime I, plastic strengthening regime II and plastic flow regime III. Incorporating graphene monolayer is proved to simultaneously contribute to the strength and ductility of the composites and the lamella thickness has a great effect on the mechanical properties of NGCu composites. Different strengthening mechanisms play main role in different regimes, the transition of mechanisms is found to be related to the deformation behavior. Graphene affected zone is developed and integrated with rule of mixtures and confined layer slip model to describe the elastic properties of NGCu and the strengthening effect of the incorporated graphene.

Effects of dynamical grouping on cooperation in N-person evolutionary snowdrift game

NASA Astrophysics Data System (ADS)

Ji, M.; Xu, C.; Hui, P. M.

2011-09-01

A population typically consists of agents that continually distribute themselves into different groups at different times. This dynamic grouping has recently been shown to be essential in explaining many features observed in human activities including social, economic, and military activities. We study the effects of dynamic grouping on the level of cooperation in a modified evolutionary N-person snowdrift game. Due to the formation of dynamical groups, the competition takes place in groups of different sizes at different times and players of different strategies are mixed by the grouping dynamics. It is found that the level of cooperation is greatly enhanced by the dynamic grouping of agents, when compared with a static population of the same size. As a parameter β, which characterizes the relative importance of the reward and cost, increases, the fraction of cooperative players fC increases and it is possible to achieve a fully cooperative state. Analytically, we present a dynamical equation that incorporates the effects of the competing game and group size distribution. The distribution of cooperators in different groups is assumed to be a binomial distribution, which is confirmed by simulations. Results from the analytic equation are in good agreement with numerical results from simulations. We also present detailed simulation results of fC over the parameter space spanned by the probabilities of group coalescence νm and group fragmentation νp in the grouping dynamics. A high νm and low νp promotes cooperation, and a favorable reward characterized by a high β would lead to a fully cooperative state.

Structural Dynamics as a Contributor to Error-prone Replication by an RNA-dependent RNA Polymerase*

PubMed Central

Moustafa, Ibrahim M.; Korboukh, Victoria K.; Arnold, Jamie J.; Smidansky, Eric D.; Marcotte, Laura L.; Gohara, David W.; Yang, Xiaorong; Sánchez-Farrán, María Antonieta; Filman, David; Maranas, Janna K.; Boehr, David D.; Hogle, James M.; Colina, Coray M.; Cameron, Craig E.

2014-01-01

RNA viruses encoding high- or low-fidelity RNA-dependent RNA polymerases (RdRp) are attenuated. The ability to predict residues of the RdRp required for faithful incorporation of nucleotides represents an essential step in any pipeline intended to exploit perturbed fidelity as the basis for rational design of vaccine candidates. We used x-ray crystallography, molecular dynamics simulations, NMR spectroscopy, and pre-steady-state kinetics to compare a mutator (H273R) RdRp from poliovirus to the wild-type (WT) enzyme. We show that the nucleotide-binding site toggles between the nucleotide binding-occluded and nucleotide binding-competent states. The conformational dynamics between these states were enhanced by binding to primed template RNA. For the WT, the occluded conformation was favored; for H273R, the competent conformation was favored. The resonance for Met-187 in our NMR spectra reported on the ability of the enzyme to check the correctness of the bound nucleotide. Kinetic experiments were consistent with the conformational dynamics contributing to the established pre-incorporation conformational change and fidelity checkpoint. For H273R, residues comprising the active site spent more time in the catalytically competent conformation and were more positively correlated than the WT. We propose that by linking the equilibrium between the binding-occluded and binding-competent conformations of the nucleotide-binding pocket and other active-site dynamics to the correctness of the bound nucleotide, faithful nucleotide incorporation is achieved. These studies underscore the need to apply multiple biophysical and biochemical approaches to the elucidation of the physical basis for polymerase fidelity. PMID:25378410

Verification Challenges of Dynamic Testing of Space Flight Hardware

NASA Technical Reports Server (NTRS)

Winnitoy, Susan

2010-01-01

The Six Degree-of-Freedom Dynamic Test System (SDTS) is a test facility at the National Aeronautics and Space Administration (NASA) Johnson Space Center in Houston, Texas for performing dynamic verification of space structures and hardware. Some examples of past and current tests include the verification of on-orbit robotic inspection systems, space vehicle assembly procedures and docking/berthing systems. The facility is able to integrate a dynamic simulation of on-orbit spacecraft mating or demating using flight-like mechanical interface hardware. A force moment sensor is utilized for input to the simulation during the contact phase, thus simulating the contact dynamics. While the verification of flight hardware presents many unique challenges, one particular area of interest is with respect to the use of external measurement systems to ensure accurate feedback of dynamic contact. There are many commercial off-the-shelf (COTS) measurement systems available on the market, and the test facility measurement systems have evolved over time to include two separate COTS systems. The first system incorporates infra-red sensing cameras, while the second system employs a laser interferometer to determine position and orientation data. The specific technical challenges with the measurement systems in a large dynamic environment include changing thermal and humidity levels, operational area and measurement volume, dynamic tracking, and data synchronization. The facility is located in an expansive high-bay area that is occasionally exposed to outside temperature when large retractable doors at each end of the building are opened. The laser interferometer system, in particular, is vulnerable to the environmental changes in the building. The operational area of the test facility itself is sizeable, ranging from seven meters wide and five meters deep to as much as seven meters high. Both facility measurement systems have desirable measurement volumes and the accuracies vary within the respective volumes. In addition, because this is a dynamic facility with a moving test bed, direct line-of-sight may not be available at all times between the measurement sensors and the tracking targets. Finally, the feedback data from the active test bed along with the two external measurement systems must be synchronized to allow for data correlation. To ensure the desired accuracy and resolution of these systems, calibration of the systems must be performed regularly. New innovations in sensor technology itself are periodically incorporated into the facility s overall measurement scheme. In addressing the challenges of the measurement systems, the facility is able to provide essential position and orientation data to verify the dynamic performance of space flight hardware.

Habituation based synaptic plasticity and organismic learning in a quantum perovskite.

PubMed

Zuo, Fan; Panda, Priyadarshini; Kotiuga, Michele; Li, Jiarui; Kang, Mingu; Mazzoli, Claudio; Zhou, Hua; Barbour, Andi; Wilkins, Stuart; Narayanan, Badri; Cherukara, Mathew; Zhang, Zhen; Sankaranarayanan, Subramanian K R S; Comin, Riccardo; Rabe, Karin M; Roy, Kaushik; Ramanathan, Shriram

2017-08-14

A central characteristic of living beings is the ability to learn from and respond to their environment leading to habit formation and decision making. This behavior, known as habituation, is universal among all forms of life with a central nervous system, and is also observed in single-cell organisms that do not possess a brain. Here, we report the discovery of habituation-based plasticity utilizing a perovskite quantum system by dynamical modulation of electron localization. Microscopic mechanisms and pathways that enable this organismic collective charge-lattice interaction are elucidated by first-principles theory, synchrotron investigations, ab initio molecular dynamics simulations, and in situ environmental breathing studies. We implement a learning algorithm inspired by the conductance relaxation behavior of perovskites that naturally incorporates habituation, and demonstrate learning to forget: a key feature of animal and human brains. Incorporating this elementary skill in learning boosts the capability of neural computing in a sequential, dynamic environment.Habituation is a learning mechanism that enables control over forgetting and learning. Zuo, Panda et al., demonstrate adaptive synaptic plasticity in SmNiO 3 perovskites to address catastrophic forgetting in a dynamic learning environment via hydrogen-induced electron localization.

Dynamics of an HBV/HCV infection model with intracellular delay and cell proliferation

NASA Astrophysics Data System (ADS)

Zhang, Fengqin; Li, Jianquan; Zheng, Chongwu; Wang, Lin

2017-01-01

A new mathematical model of hepatitis B/C virus (HBV/HCV) infection which incorporates the proliferation of healthy hepatocyte cells and the latent period of infected hepatocyte cells is proposed and studied. The dynamics is analyzed via Pontryagin's method and a newly proposed alternative geometric stability switch criterion. Sharp conditions ensuring stability of the infection persistent equilibrium are derived by applying Pontryagin's method. Using the intracellular delay as the bifurcation parameter and applying an alternative geometric stability switch criterion, we show that the HBV/HCV infection model undergoes stability switches. Furthermore, numerical simulations illustrate that the intracellular delay can induce complex dynamics such as persistence bubbles and chaos.

An integrated system for dynamic control of auditory perspective in a multichannel sound field

NASA Astrophysics Data System (ADS)

Corey, Jason Andrew

An integrated system providing dynamic control of sound source azimuth, distance and proximity to a room boundary within a simulated acoustic space is proposed for use in multichannel music and film sound production. The system has been investigated, implemented, and psychoacoustically tested within the ITU-R BS.775 recommended five-channel (3/2) loudspeaker layout. The work brings together physical and perceptual models of room simulation to allow dynamic placement of virtual sound sources at any location of a simulated space within the horizontal plane. The control system incorporates a number of modules including simulated room modes, "fuzzy" sources, and tracking early reflections, whose parameters are dynamically changed according to sound source location within the simulated space. The control functions of the basic elements, derived from theories of perception of a source in a real room, have been carefully tuned to provide efficient, effective, and intuitive control of a sound source's perceived location. Seven formal listening tests were conducted to evaluate the effectiveness of the algorithm design choices. The tests evaluated: (1) loudness calibration of multichannel sound images; (2) the effectiveness of distance control; (3) the resolution of distance control provided by the system; (4) the effectiveness of the proposed system when compared to a commercially available multichannel room simulation system in terms of control of source distance and proximity to a room boundary; (5) the role of tracking early reflection patterns on the perception of sound source distance; (6) the role of tracking early reflection patterns on the perception of lateral phantom images. The listening tests confirm the effectiveness of the system for control of perceived sound source distance, proximity to room boundaries, and azimuth, through fine, dynamic adjustment of parameters according to source location. All of the parameters are grouped and controlled together to create a perceptually strong impression of source location and movement within a simulated space.

Pseudo hard-sphere potential for use in continuous molecular-dynamics simulation of spherical and chain molecules.

PubMed

Jover, J; Haslam, A J; Galindo, A; Jackson, G; Müller, E A

2012-10-14

We present a continuous pseudo-hard-sphere potential based on a cut-and-shifted Mie (generalized Lennard-Jones) potential with exponents (50, 49). Using this potential one can mimic the volumetric, structural, and dynamic properties of the discontinuous hard-sphere potential over the whole fluid range. The continuous pseudo potential has the advantage that it may be incorporated directly into off-the-shelf molecular-dynamics code, allowing the user to capitalise on existing hardware and software advances. Simulation results for the compressibility factor of the fluid and solid phases of our pseudo hard spheres are presented and compared both to the Carnahan-Starling equation of state of the fluid and published data, the differences being indistinguishable within simulation uncertainty. The specific form of the potential is employed to simulate flexible chains formed from these pseudo hard spheres at contact (pearl-necklace model) for m(c) = 4, 5, 7, 8, 16, 20, 100, 201, and 500 monomer segments. The compressibility factor of the chains per unit of monomer, m(c), approaches a limiting value at reasonably small values, m(c) < 50, as predicted by Wertheim's first order thermodynamic perturbation theory. Simulation results are also presented for highly asymmetric mixtures of pseudo hard spheres, with diameter ratios of 3:1, 5:1, 20:1 over the whole composition range.

Chesapeake Bay Sediment Flux Model

DTIC Science & Technology

1993-06-01

1988; Van der Molen , -88- 1991; Yoshida, 1981.) The model developed below is based on both of these approaches. It incorporates the diagenetic...288: pp. 289-333. Van der Molen , D.T. (1991): A simple, dynamic model for the simulation of the release of phosphorus from sediments in shallow...1974; Berner, 1980; van Cappellen and Berner, 1988). These relate the diagenetic production of phosphate to the resulting pore water concentration

K-means clustering for support construction in diffractive imaging.

PubMed

Hattanda, Shunsuke; Shioya, Hiroyuki; Maehara, Yosuke; Gohara, Kazutoshi

2014-03-01

A method for constructing an object support based on K-means clustering of the object-intensity distribution is newly presented in diffractive imaging. This releases the adjustment of unknown parameters in the support construction, and it is well incorporated with the Gerchberg and Saxton diagram. A simple numerical simulation reveals that the proposed method is effective for dynamically constructing the support without an initial prior support.

Flow-induced translocation of star polymers through a nanopore.

PubMed

Ding, Mingming; Duan, Xiaozheng; Shi, Tongfei

2016-03-21

We study the flow-induced translocation of the star polymers through a nanopore using a hybrid simulation method that incorporates a lattice-Boltzmann approach for the fluid into a molecular dynamics model for the polymer. Our simulation demonstrates the existence of an optimal forward arm number of the star polymers captured by the nanopore, and illustrates its significance in determining the critical velocity flux of the star polymer translocation through the nanopore. Importantly, we find that the critical velocity flux of the star polymers is independent of the arm polymerization degree, but exhibits a linear dependence on the arm number. Based on previous scaling arguments and our simulation results, we conclude a linear dependence of the critical velocity flux on the arm number of the star polymers, which can successfully describe the dynamics of the star polymer translocation. Our simulation results rationalize the experimental results for the dependence of the critical velocity flux on the arm polymerization degree and the arm number of the star polymers, which provide new insights for the characterization and the purification of the star polymers.

Structural dynamic model obtained from flight use with piloted simulation and handling qualities analysis

NASA Technical Reports Server (NTRS)

Powers, Bruce G.

1996-01-01

The ability to use flight data to determine an aircraft model with structural dynamic effects suitable for piloted simulation. and handling qualities analysis has been developed. This technique was demonstrated using SR-71 flight test data. For the SR-71 aircraft, the most significant structural response is the longitudinal first-bending mode. This mode was modeled as a second-order system, and the other higher order modes were modeled as a time delay. The distribution of the modal response at various fuselage locations was developed using a uniform beam solution, which can be calibrated using flight data. This approach was compared to the mode shape obtained from the ground vibration test, and the general form of the uniform beam solution was found to be a good representation of the mode shape in the areas of interest. To calibrate the solution, pitch-rate and normal-acceleration instrumentation is required for at least two locations. With the resulting structural model incorporated into the simulation, a good representation of the flight characteristics was provided for handling qualities analysis and piloted simulation.

Dimits shift in realistic gyrokinetic plasma-turbulence simulations.

PubMed

Mikkelsen, D R; Dorland, W

2008-09-26

In simulations of turbulent plasma transport due to long wavelength (k perpendicular rhoi < or = 1) electrostatic drift-type instabilities, we find a persistent nonlinear up-shift of the effective threshold. Next-generation tokamaks will likely benefit from the higher effective threshold for turbulent transport, and transport models should incorporate suitable corrections to linear thresholds. The gyrokinetic simulations reported here are more realistic than previous reports of a Dimits shift because they include nonadiabatic electron dynamics, strong collisional damping of zonal flows, and finite electron and ion collisionality together with realistic shaped magnetic geometry. Reversing previously reported results based on idealized adiabatic electrons, we find that increasing collisionality reduces the heat flux because collisionality reduces the nonadiabatic electron microinstability drive.

Incorporating dynamic root growth enhances the performance of Noah-MP at two contrasting winter wheat field sites

NASA Astrophysics Data System (ADS)

Gayler, Sebastian; Wöhling, Thomas; Ingwersen, Joachim; Wizemann, Hans-Dieter; Warrach-Sagi, Kirsten; Attinger, Sabine; Streck, Thilo; Wulmeyer, Volker

2014-05-01

Interactions between the soil, the vegetation, and the atmospheric boundary layer require close attention when predicting water fluxes in the hydrogeosystem, agricultural systems, weather and climate. However, land-surface schemes used in large scale models continue to show deficits in consistently simulating fluxes of water and energy from the subsurface through vegetation layers to the atmosphere. In this study, the multi-physics version of the Noah land-surface model (Noah-MP) was used to identify the processes, which are most crucial for a simultaneous simulation of water and heat fluxes between land-surface and the lower atmosphere. Comprehensive field data sets of latent and sensible heat fluxes, ground heat flux, soil moisture, and leaf area index from two contrasting field sites in South-West Germany are used to assess the accuracy of simulations. It is shown that an adequate representation of vegetation-related processes is the most important control for a consistent simulation of energy and water fluxes in the soil-plant-atmosphere system. In particular, using a newly implemented sub-module to simulate root growth dynamics has enhanced the performance of Noah-MP at both field sites. We conclude that further advances in the representation of leaf area dynamics and root/soil moisture interactions are the most promising starting points for improving the simulation of feedbacks between the sub-soil, land-surface and atmosphere in fully-coupled hydrological and atmospheric models.

Methodology for the Incorporation of Passive Component Aging Modeling into the RAVEN/ RELAP-7 Environment

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mandelli, Diego; Rabiti, Cristian; Cogliati, Joshua

2014-11-01

Passive system, structure and components (SSCs) will degrade over their operation life and this degradation may cause to reduction in the safety margins of a nuclear power plant. In traditional probabilistic risk assessment (PRA) using the event-tree/fault-tree methodology, passive SSC failure rates are generally based on generic plant failure data and the true state of a specific plant is not reflected realistically. To address aging effects of passive SSCs in the traditional PRA methodology [1] does consider physics based models that account for the operating conditions in the plant, however, [1] does not include effects of surveillance/inspection. This paper representsmore » an overall methodology for the incorporation of aging modeling of passive components into the RAVEN/RELAP-7 environment which provides a framework for performing dynamic PRA. Dynamic PRA allows consideration of both epistemic and aleatory uncertainties (including those associated with maintenance activities) in a consistent phenomenological and probabilistic framework and is often needed when there is complex process/hardware/software/firmware/ human interaction [2]. Dynamic PRA has gained attention recently due to difficulties in the traditional PRA modeling of aging effects of passive components using physics based models and also in the modeling of digital instrumentation and control systems. RAVEN (Reactor Analysis and Virtual control Environment) [3] is a software package under development at the Idaho National Laboratory (INL) as an online control logic driver and post-processing tool. It is coupled to the plant transient code RELAP-7 (Reactor Excursion and Leak Analysis Program) also currently under development at INL [3], as well as RELAP 5 [4]. The overall methodology aims to: • Address multiple aging mechanisms involving large number of components in a computational feasible manner where sequencing of events is conditioned on the physical conditions predicted in a simulation environment such as RELAP-7. • Identify the risk-significant passive components, their failure modes and anticipated rates of degradation • Incorporate surveillance and maintenance activities and their effects into the plant state and into component aging progress. • Asses aging affects in a dynamic simulation environment 1. C. L. SMITH, V. N. SHAH, T. KAO, G. APOSTOLAKIS, “Incorporating Ageing Effects into Probabilistic Risk Assessment –A Feasibility Study Utilizing Reliability Physics Models,” NUREG/CR-5632, USNRC, (2001). 2. T. ALDEMIR, “A Survey of Dynamic Methodologies for Probabilistic Safety Assessment of Nuclear Power Plants, Annals of Nuclear Energy, 52, 113-124, (2013). 3. C. RABITI, A. ALFONSI, J. COGLIATI, D. MANDELLI and R. KINOSHITA “Reactor Analysis and Virtual Control Environment (RAVEN) FY12 Report,” INL/EXT-12-27351, (2012). 4. D. ANDERS et.al, "RELAP-7 Level 2 Milestone Report: Demonstration of a Steady State Single Phase PWR Simulation with RELAP-7," INL/EXT-12-25924, (2012).« less

RMS massless arm dynamics capability in the SVDS. [equations of motion

NASA Technical Reports Server (NTRS)

Flanders, H. A.

1977-01-01

The equations of motion for the remote manipulator system, assuming that the masses and inertias of the arm can be neglected, are developed for implementation into the space vehicle dynamics simulation (SVDS) program for the Orbiter payload system. The arm flexibility is incorporated into the equations by the computation of flexibility terms for use in the joint servo model. The approach developed in this report is based on using the Jacobian transformation matrix to transform force and velocity terms between the configuration space and the task space to simplify the form of the equations.

Effect of antibodies on pathogen dynamics with delays and two routes of infection

NASA Astrophysics Data System (ADS)

Elaiw, A. M.; Almatrafi, A. A.; Hobiny, A. D.

2018-06-01

We study the global stability of pathogen dynamics models with saturated pathogen-susceptible and infected-susceptible incidence. The models incorporate antibody immune response and three types of discrete or distributed time delays. We first show that the solutions of the model are nonnegative and ultimately bounded. We determine two threshold parameters, the basic reproduction number and antibody response activation number. We establish the existence and stability of the steady states. We study the global stability analysis of models using Lyapunov method. The numerical simulations have shown that antibodies can reduce the pathogen progression.

Multiple Ion Binding Equilibria, Reaction Kinetics, and Thermodynamics in Dynamic Models of Biochemical Pathways

PubMed Central

Vinnakota, Kalyan C.; Wu, Fan; Kushmerick, Martin J.; Beard, Daniel A.

2009-01-01

The operation of biochemical systems in vivo and in vitro is strongly influenced by complex interactions between biochemical reactants and ions such as H+, Mg2+, K+, and Ca2+. These are important second messengers in metabolic and signaling pathways that directly influence the kinetics and thermodynamics of biochemical systems. Herein we describe the biophysical theory and computational methods to account for multiple ion binding to biochemical reactants and demonstrate the crucial effects of ion binding on biochemical reaction kinetics and thermodynamics. In simulations of realistic systems, the concentrations of these ions change with time due to dynamic buffering and competitive binding. In turn, the effective thermodynamic properties vary as functions of cation concentrations and important environmental variables such as temperature and overall ionic strength. Physically realistic simulations of biochemical systems require incorporating all of these phenomena into a coherent mathematical description. Several applications to physiological systems are demonstrated based on this coherent simulation framework. PMID:19216922

Emergent 1d Ising Behavior in AN Elementary Cellular Automaton Model

NASA Astrophysics Data System (ADS)

Kassebaum, Paul G.; Iannacchione, Germano S.

The fundamental nature of an evolving one-dimensional (1D) Ising model is investigated with an elementary cellular automaton (CA) simulation. The emergent CA simulation employs an ensemble of cells in one spatial dimension, each cell capable of two microstates interacting with simple nearest-neighbor rules and incorporating an external field. The behavior of the CA model provides insight into the dynamics of coupled two-state systems not expressible by exact analytical solutions. For instance, state progression graphs show the causal dynamics of a system through time in relation to the system's entropy. Unique graphical analysis techniques are introduced through difference patterns, diffusion patterns, and state progression graphs of the 1D ensemble visualizing the evolution. All analyses are consistent with the known behavior of the 1D Ising system. The CA simulation and new pattern recognition techniques are scalable (in both dimension, complexity, and size) and have many potential applications such as complex design of materials, control of agent systems, and evolutionary mechanism design.

Monte Carlo Simulations of the Formation Flying Dynamics for the Magnetospheric Multiscale (MMS) Mission

NASA Technical Reports Server (NTRS)

Schiff, Conrad; Dove, Edwin

2011-01-01

The MMS mission is an ambitious space physics mission that will fly 4 spacecraft in a tetrahedron formation in a series of highly elliptical orbits in order to study magnetic reconnection in the Earth's magnetosphere. The mission design is comprised of a combination of deterministic orbit adjust and random maintenance maneuvers distributed over the 2.5 year mission life. Formal verification of the requirements is achieved by analysis through the use of the End-to-End (ETE) code, which is a modular simulation of the maneuver operations over the entire mission duration. Error models for navigation accuracy (knowledge) and maneuver execution (control) are incorporated to realistically simulate the possible maneuver scenarios that might be realized These error models, coupled with the complex formation flying physics, lead to non-trivial effects that must be taken into account by the ETE automation. Using the ETE code, the MMS Flight Dynamics team was able to demonstrate that the current mission design satisfies the mission requirements.

Dynamic simulation of 10 kW Brayton cryocooler for HTS cable

NASA Astrophysics Data System (ADS)

Chang, Ho-Myung; Park, Chan Woo; Yang, Hyung Suk; Hwang, Si Dole

2014-01-01

Dynamic simulation of a Brayton cryocooler is presented as a partial effort of a Korean governmental project to develop 1˜3 km HTS cable systems at transmission level in Jeju Island. Thermodynamic design of a 10 kW Brayton cryocooler was completed, and a prototype construction is underway with a basis of steady-state operation. This study is the next step to investigate the transient behavior of cryocooler for two purposes. The first is to simulate and design the cool-down process after scheduled or unscheduled stoppage. The second is to predict the transient behavior following the variation of external conditions such as cryogenic load or outdoor temperature. The detailed specifications of key components, including plate-fin heat exchangers and cryogenic turbo-expanders are incorporated into a commercial software (Aspen HYSYS) to estimate the temporal change of temperature and flow rate over the cryocooler. An initial cool-down scenario and some examples on daily variation of cryocooler are presented and discussed, aiming at stable control schemes of a long cable system.

Exploring protein kinase conformation using swarm-enhanced sampling molecular dynamics.

PubMed

Atzori, Alessio; Bruce, Neil J; Burusco, Kepa K; Wroblowski, Berthold; Bonnet, Pascal; Bryce, Richard A

2014-10-27

Protein plasticity, while often linked to biological function, also provides opportunities for rational design of selective and potent inhibitors of their function. The application of computational methods to the prediction of concealed protein concavities is challenging, as the motions involved can be significant and occur over long time scales. Here we introduce the swarm-enhanced sampling molecular dynamics (sesMD) method as a tool to improve sampling of conformational landscapes. In this approach, a swarm of replica simulations interact cooperatively via a set of pairwise potentials incorporating attractive and repulsive components. We apply the sesMD approach to explore the conformations of the DFG motif in the protein p38α mitogen-activated protein kinase. In contrast to multiple MD simulations, sesMD trajectories sample a range of DFG conformations, some of which map onto existing crystal structures. Simulated structures intermediate between the DFG-in and DFG-out conformations are predicted to have druggable pockets of interest for structure-based ligand design.

Generalized Predictive Control of Dynamic Systems with Rigid-Body Modes

NASA Technical Reports Server (NTRS)

Kvaternik, Raymond G.

2013-01-01

Numerical simulations to assess the effectiveness of Generalized Predictive Control (GPC) for active control of dynamic systems having rigid-body modes are presented. GPC is a linear, time-invariant, multi-input/multi-output predictive control method that uses an ARX model to characterize the system and to design the controller. Although the method can accommodate both embedded (implicit) and explicit feedforward paths for incorporation of disturbance effects, only the case of embedded feedforward in which the disturbances are assumed to be unknown is considered here. Results from numerical simulations using mathematical models of both a free-free three-degree-of-freedom mass-spring-dashpot system and the XV-15 tiltrotor research aircraft are presented. In regulation mode operation, which calls for zero system response in the presence of disturbances, the simulations showed reductions of nearly 100%. In tracking mode operations, where the system is commanded to follow a specified path, the GPC controllers produced the desired responses, even in the presence of disturbances.

Impact of aeroelasticity on propulsion and longitudinal flight dynamics of an air-breathing hypersonic vehicle

NASA Technical Reports Server (NTRS)

Raney, David L.; Mcminn, John D.; Pototzky, Anthony S.; Wooley, Christine L.

1993-01-01

Many air-breathing hypersonic aerospacecraft design concepts incorporate an elongated fuselage forebody acting as the aerodynamic compression surface for a hypersonic combustion module, or scram jet. This highly integrated design approach creates the potential for an unprecedented form of aero-propulsive-elastic interaction in which deflections of the vehicle fuselage give rise to propulsion transients, producing force and moment variations that may adversely impact the rigid body flight dynamics and/or further excite the fuselage bending modes. To investigate the potential for such interactions, a math model was developed which included the longitudinal flight dynamics, propulsion system, and first seven elastic modes of a hypersonic air-breathing vehicle. Perturbation time histories from a simulation incorporating this math model are presented that quantify the propulsive force and moment variations resulting from aeroelastic vehicle deflections. Root locus plots are presented to illustrate the effect of feeding the propulsive perturbations back into the aeroelastic model. A concluding section summarizes the implications of the observed effects for highly integrated hypersonic air-breathing vehicle concepts.

Impact of aeroelasticity on propulsion and longitudinal flight dynamics of an air-breathing hypersonic vehicle

NASA Astrophysics Data System (ADS)

Raney, David L.; McMinn, John D.; Pototzky, Anthony S.; Wooley, Christine L.

1993-04-01

Many air-breathing hypersonic aerospacecraft design concepts incorporate an elongated fuselage forebody acting as the aerodynamic compression surface for a hypersonic combustion module, or scram jet. This highly integrated design approach creates the potential for an unprecedented form of aero-propulsive-elastic interaction in which deflections of the vehicle fuselage give rise to propulsion transients, producing force and moment variations that may adversely impact the rigid body flight dynamics and/or further excite the fuselage bending modes. To investigate the potential for such interactions, a math model was developed which included the longitudinal flight dynamics, propulsion system, and first seven elastic modes of a hypersonic air-breathing vehicle. Perturbation time histories from a simulation incorporating this math model are presented that quantify the propulsive force and moment variations resulting from aeroelastic vehicle deflections. Root locus plots are presented to illustrate the effect of feeding the propulsive perturbations back into the aeroelastic model. A concluding section summarizes the implications of the observed effects for highly integrated hypersonic air-breathing vehicle concepts.

Strong self-limitation promotes the persistence of rare species.

PubMed

Yenni, Glenda; Adler, Peter B; Ernest, S K Morgan

2012-03-01

Theory has recognized a combination of niche and neutral processes each contributing, with varying importance, to species coexistence. However, long-term persistence of rare species has been difficult to produce in trait-based models of coexistence that incorporate stochastic dynamics, raising questions about how rare species persist despite such variability. Following recent evidence that rare species may experience significantly different population dynamics than dominant species, we use a plant community model to simulate the effect of disproportionately strong negative frequency dependence on the long-term persistence of the rare species in a simulated community. This strong self-limitation produces long persistence times for the rare competitors, which otherwise succumb quickly to stochastic extinction. The results suggest that the mechanism causing species to be rare in this case is the same mechanism allowing those species to persist.

MDWeb and MDMoby: an integrated web-based platform for molecular dynamics simulations.

PubMed

Hospital, Adam; Andrio, Pau; Fenollosa, Carles; Cicin-Sain, Damjan; Orozco, Modesto; Gelpí, Josep Lluís

2012-05-01

MDWeb and MDMoby constitute a web-based platform to help access to molecular dynamics (MD) in the standard and high-throughput regime. The platform provides tools to prepare systems from PDB structures mimicking the procedures followed by human experts. It provides inputs and can send simulations for three of the most popular MD packages (Amber, NAMD and Gromacs). Tools for analysis of trajectories, either provided by the user or retrieved from our MoDEL database (http://mmb.pcb.ub.es/MoDEL) are also incorporated. The platform has two ways of access, a set of web-services based on the BioMoby framework (MDMoby), programmatically accessible and a web portal (MDWeb). http://mmb.irbbarcelona.org/MDWeb; additional information and methodology details can be found at the web site ( http://mmb.irbbarcelona.org/MDWeb/help.php)

Development of a potent 2-oxoamide inhibitor of secreted phospholipase A2 guided by molecular docking calculations and molecular dynamics simulations

PubMed Central

Vasilakaki, Sofia; Barbayianni, Efrosini; Leonis, Georgios; Papadopoulos, Manthos G.; Mavromoustakos, Thomas; Gelb, Michael H.; Kokotos, George

2016-01-01

Inhibition of group IIA secreted phospholipase A2 (GIIA sPLA2) has been an important objective for medicinal chemists. We have previously shown that inhibitors incorporating the 2-oxoamide functionality may inhibit human and mouse GIIA sPLA2s. Herein, the development of new potent inhibitors by molecular docking calculations using the structure of the known inhibitor 7 as scaffold, are described. Synthesis and biological evaluation of the new compounds revealed that the long chain 2-oxoamide based on (S)-valine GK241 led to improved activity (IC50 = 143 nM and 68 nM against human and mouse GIIA sPLA2, respectively). In addition, molecular dynamics simulations were employed to shed light on GK241 potent and selective inhibitory activity. PMID:26970660

Variable-Speed Simulation of a Dual-Clutch Gearbox Tiltrotor Driveline

NASA Technical Reports Server (NTRS)

DeSmidt, Hans; Wang, Kon-Well; Smith, Edward C.; Lewicki, David G.

2012-01-01

This investigation explores the variable-speed operation and shift response of a prototypical two-speed dual-clutch transmission tiltrotor driveline in forward flight. Here, a Comprehensive Variable-Speed Rotorcraft Propulsion System Modeling (CVSRPM) tool developed under a NASA funded NRA program is utilized to simulate the drive system dynamics. In this study, a sequential shifting control strategy is analyzed under a steady forward cruise condition. This investigation attempts to build upon previous variable-speed rotorcraft propulsion studies by 1) including a fully nonlinear transient gas-turbine engine model, 2) including clutch stick-slip friction effects, 3) including shaft flexibility, 4) incorporating a basic flight dynamics model to account for interactions with the flight control system. Through exploring the interactions between the various subsystems, this analysis provides important insights into the continuing development of variable-speed rotorcraft propulsion systems.

Inference of Gene Regulatory Networks Incorporating Multi-Source Biological Knowledge via a State Space Model with L1 Regularization

PubMed Central

Hasegawa, Takanori; Yamaguchi, Rui; Nagasaki, Masao; Miyano, Satoru; Imoto, Seiya

2014-01-01

Comprehensive understanding of gene regulatory networks (GRNs) is a major challenge in the field of systems biology. Currently, there are two main approaches in GRN analysis using time-course observation data, namely an ordinary differential equation (ODE)-based approach and a statistical model-based approach. The ODE-based approach can generate complex dynamics of GRNs according to biologically validated nonlinear models. However, it cannot be applied to ten or more genes to simultaneously estimate system dynamics and regulatory relationships due to the computational difficulties. The statistical model-based approach uses highly abstract models to simply describe biological systems and to infer relationships among several hundreds of genes from the data. However, the high abstraction generates false regulations that are not permitted biologically. Thus, when dealing with several tens of genes of which the relationships are partially known, a method that can infer regulatory relationships based on a model with low abstraction and that can emulate the dynamics of ODE-based models while incorporating prior knowledge is urgently required. To accomplish this, we propose a method for inference of GRNs using a state space representation of a vector auto-regressive (VAR) model with L1 regularization. This method can estimate the dynamic behavior of genes based on linear time-series modeling constructed from an ODE-based model and can infer the regulatory structure among several tens of genes maximizing prediction ability for the observational data. Furthermore, the method is capable of incorporating various types of existing biological knowledge, e.g., drug kinetics and literature-recorded pathways. The effectiveness of the proposed method is shown through a comparison of simulation studies with several previous methods. For an application example, we evaluated mRNA expression profiles over time upon corticosteroid stimulation in rats, thus incorporating corticosteroid kinetics/dynamics, literature-recorded pathways and transcription factor (TF) information. PMID:25162401

Impact of vegetation dynamics on hydrological processes in a semi-arid basin by using a land surface-hydrology coupled model

NASA Astrophysics Data System (ADS)

Jiao, Yang; Lei, Huimin; Yang, Dawen; Huang, Maoyi; Liu, Dengfeng; Yuan, Xing

2017-08-01

Land surface models (LSMs) are widely used to understand the interactions between hydrological processes and vegetation dynamics, which is important for the attribution and prediction of regional hydrological variations. However, most LSMs have large uncertainties in their representations of eco-hydrological processes due to deficiencies in hydrological parameterizations. In this study, the Community Land Model version 4 (CLM4) LSM was modified with an advanced runoff generation and flow routing scheme, resulting in a new land surface-hydrology coupled model, CLM-GBHM. Both models were implemented in the Wudinghe River Basin (WRB), which is a semi-arid basin located in the middle reaches of the Yellow River, China. Compared with CLM, CLM-GBHM increased the Nash Sutcliffe efficiency for daily river discharge simulation (1965-1969) from -0.03 to 0.23 and reduced the relative bias in water table depth simulations (2010-2012) from 32.4% to 13.4%. The CLM-GBHM simulations with static, remotely sensed and model-predicted vegetation conditions showed that the vegetation in the WRB began to recover in the 2000s due to the Grain for Green Program but had not reached the same level of vegetation cover as regions in natural eco-hydrological equilibrium. Compared with a simulation using remotely sensed vegetation cover, the simulation with a dynamic vegetation model that considers only climate-induced change showed a 10.3% increase in evapotranspiration, a 47.8% decrease in runoff, and a 62.7% and 71.3% deceleration in changing trend of the outlet river discharge before and after the year 2000, respectively. This result suggests that both natural and anthropogenic factors should be incorporated in dynamic vegetation models to better simulate the eco-hydrological cycle.

Impact of vegetation dynamics on hydrological processes in a semi-arid basin by using a land surface-hydrology coupled model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jiao, Yang; Lei, Huimin; Yang, Dawen

Land surface models (LSMs) are widely used to understand the interactions between hydrological processes and vegetation dynamics, which is important for the attribution and prediction of regional hydrological variations. However, most LSMs have large uncertainties in their representations of ecohydrological processes due to deficiencies in hydrological parameterizations. In this study, the Community Land Model version 4 (CLM4) LSM was modified with an advanced runoff generation and flow routing scheme, resulting in a new land surface-hydrology coupled model, CLM-GBHM. Both models were implemented in the Wudinghe River Basin (WRB), which is a semi-arid basin located in the middle reaches of themore » Yellow River, China. Compared with CLM, CLM-GBHM increased the Nash Sutcliffe efficiency for daily river discharge simulation (1965–1969) from 0.03 to 0.23 and reduced the relative bias in water table depth simulations (2010–2012) from 32.4% to 13.4%. The CLM-GBHM simulations with static, remotely sensed and model-predicted vegetation conditions showed that the vegetation in the WRB began to recover in the 2000s due to the Grain for Green Program but had not reached the same level of vegetation cover as regions in natural eco-hydrological equilibrium. Compared with a simulation using remotely sensed vegetation cover, the simulation with a dynamic vegetation model that considers only climate-induced change showed a 10.3% increase in evapotranspiration, a 47.8% decrease in runoff, and a 62.7% and 71.3% deceleration in changing trend of the outlet river discharge before and after the year 2000, respectively. This result suggests that both natural and anthropogenic factors should be incorporated in dynamic vegetation models to better simulate the eco-hydrological cycle.« less

The GEOS Chemistry Climate Model: Implications of Climate Feedbacks on Ozone Depletion and Recovery

NASA Technical Reports Server (NTRS)

Stolarski, Richard S.; Pawson, Steven; Douglass, Anne R.; Newman, Paul A.; Kawa, S. Randy; Nielsen, J. Eric; Rodriquez, Jose; Strahan, Susan; Oman, Luke; Waugh, Darryn

2008-01-01

The Goddard Earth Observing System Chemistry Climate Model (GEOS CCM) has been developed by combining the atmospheric chemistry and transport modules developed over the years at Goddard and the GEOS general circulation model, also developed at Goddard. The first version of the model was used in the CCMVal intercomparison exercises that contributed to the 2006 WMO/UNEP Ozone Assessment. The second version incorporates the updated version of the GCM (GEOS 5) and will be used for the next round of CCMVal evaluations and the 2010 Ozone Assessment. The third version, now under development, incorporates the combined stratosphere and troposphere chemistry package developed under the Global Modeling Initiative (GMI). We will show comparison to past observations that indicate that we represent the ozone trends over the past 30 years. We will also show the basic temperature, composition, and dynamical structure of the simulations. We will further show projections into the future. We will show results from an ensemble of transient and time-slice simulations, including simulations with fixed 1960 chlorine, simulations with a best guess scenario (Al), and simulations with extremely high chlorine loadings. We will discuss planned extensions of the model to include emission-based boundary conditions for both anthropogenic and biogenic compounds.

Development of an improved MATLAB GUI for the prediction of coefficients of restitution, and integration into LMS.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Baca, Renee Nicole; Congdon, Michael L.; Brake, Matthew Robert

In 2012, a Matlab GUI for the prediction of the coefficient of restitution was developed in order to enable the formulation of more accurate Finite Element Analysis (FEA) models of components. This report details the development of a new Rebound Dynamics GUI, and how it differs from the previously developed program. The new GUI includes several new features, such as source and citation documentation for the material database, as well as a multiple materials impact modeler for use with LMS Virtual.Lab Motion (LMS VLM), and a rigid body dynamics modeling software. The Rebound Dynamics GUI has been designed to workmore » with LMS VLM to enable straightforward incorporation of velocity-dependent coefficients of restitution in rigid body dynamics simulations.« less

Recycling production designs: the value of coordination and flexibility in aluminum recycling operations

NASA Astrophysics Data System (ADS)

Brommer, Tracey H.

The growing motivation for aluminum recycling has prompted interest in recycling alternative and more challenging secondary materials. The nature of these alternative secondary materials necessitates the development of an intermediate recycling facility that can reprocess the secondary materials into a liquid product Two downstream aluminum remelters will incorporate the liquid products into their aluminum alloy production schedules. Energy and environmental benefits result from delivering the products as liquid but coordination challenges persist because of the energy cost to maintain the liquid. Further coordination challenges result from the necessity to establish a long term recycling production plan in the presence of long term downstream aluminum remelter production uncertainty and inherent variation in the daily order schedule of the downstream aluminum remelters. In this context a fundamental question arises, considering the metallurgical complexities of dross reprocessing, what is the value of operating a coordinated set of by-product reprocessing plants and remelting cast houses? A methodology is presented to calculate the optimal recycling center production parameters including 1) the number of recycled products, 2) the volume of recycled products, 3) allocation of recycled materials across recycled products, 4) allocation of recycled products across finished alloys, 4) the level of flexibility for the recycling center to operate. The methods implemented include, 1) an optimization model to describe the long term operations of the recycling center, 2) an uncertainty simulation tool, 3) a simulation optimization method, 4) a dynamic simulation tool with four embedded daily production optimization models of varying degrees of flexibility. This methodology is used to quantify the performance of several recycling center production designs of varying levels of coordination and flexibility. This analysis allowed the identification of the optimal recycling center production design based on maximizing liquid recycled product incorporation and minimizing cast sows. The long term production optimization model was used to evaluate the theoretical viability of the proposed two stage scrap and aluminum dross reprocessing operation including the impact of reducing coordination on model performance. Reducing the coordination between the recycling center and downstream remelters by reducing the number of recycled products from ten to five resulted in only 1.3% less secondary materials incorporated into downstream production. The dynamic simulation tool was used to evaluate the performance of the calculated recycling center production plan when resolved on a daily timeframe for varying levels of operational flexibility. The dynamic simulation revealed the optimal performance corresponded to the fixed recipe with flexible production daily optimization model formulation. Calculating recycled product characteristics using the proposed simulation optimization method increased profitability in cases of uncertain downstream remelter production and expensive aluminum dross and post-consumed secondary materials. (Copies available exclusively from MIT Libraries, libraries.mit.edu/docs - docs@mit.edu)

PuReMD-GPU: A reactive molecular dynamics simulation package for GPUs

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kylasa, S.B., E-mail: skylasa@purdue.edu; Aktulga, H.M., E-mail: hmaktulga@lbl.gov; Grama, A.Y., E-mail: ayg@cs.purdue.edu

2014-09-01

We present an efficient and highly accurate GP-GPU implementation of our community code, PuReMD, for reactive molecular dynamics simulations using the ReaxFF force field. PuReMD and its incorporation into LAMMPS (Reax/C) is used by a large number of research groups worldwide for simulating diverse systems ranging from biomembranes to explosives (RDX) at atomistic level of detail. The sub-femtosecond time-steps associated with ReaxFF strongly motivate significant improvements to per-timestep simulation time through effective use of GPUs. This paper presents, in detail, the design and implementation of PuReMD-GPU, which enables ReaxFF simulations on GPUs, as well as various performance optimization techniques wemore » developed to obtain high performance on state-of-the-art hardware. Comprehensive experiments on model systems (bulk water and amorphous silica) are presented to quantify the performance improvements achieved by PuReMD-GPU and to verify its accuracy. In particular, our experiments show up to 16× improvement in runtime compared to our highly optimized CPU-only single-core ReaxFF implementation. PuReMD-GPU is a unique production code, and is currently available on request from the authors.« less

Modeling socio-cultural processes in network-centric environments

NASA Astrophysics Data System (ADS)

Santos, Eunice E.; Santos, Eugene, Jr.; Korah, John; George, Riya; Gu, Qi; Kim, Keumjoo; Li, Deqing; Russell, Jacob; Subramanian, Suresh

2012-05-01

The major focus in the field of modeling & simulation for network centric environments has been on the physical layer while making simplifications for the human-in-the-loop. However, the human element has a big impact on the capabilities of network centric systems. Taking into account the socio-behavioral aspects of processes such as team building, group decision-making, etc. are critical to realistically modeling and analyzing system performance. Modeling socio-cultural processes is a challenge because of the complexity of the networks, dynamism in the physical and social layers, feedback loops and uncertainty in the modeling data. We propose an overarching framework to represent, model and analyze various socio-cultural processes within network centric environments. The key innovation in our methodology is to simultaneously model the dynamism in both the physical and social layers while providing functional mappings between them. We represent socio-cultural information such as friendships, professional relationships and temperament by leveraging the Culturally Infused Social Network (CISN) framework. The notion of intent is used to relate the underlying socio-cultural factors to observed behavior. We will model intent using Bayesian Knowledge Bases (BKBs), a probabilistic reasoning network, which can represent incomplete and uncertain socio-cultural information. We will leverage previous work on a network performance modeling framework called Network-Centric Operations Performance and Prediction (N-COPP) to incorporate dynamism in various aspects of the physical layer such as node mobility, transmission parameters, etc. We validate our framework by simulating a suitable scenario, incorporating relevant factors and providing analyses of the results.

Structural evaluation of concepts for a solar energy concentrator for Space Station advanced development program

NASA Technical Reports Server (NTRS)

Kenner, Winfred S.; Rhodes, Marvin D.

1994-01-01

Solar dynamic power systems have a higher thermodynamic efficiency than conventional photovoltaic systems; therefore they are attractive for long-term space missions with high electrical power demands. In an investigation conducted in support of a preliminary concept for Space Station Freedom, an approach for a solar dynamic power system was developed and a number of the components for the solar concentrator were fabricated for experimental evaluation. The concentrator consists of hexagonal panels comprised of triangular reflective facets which are supported by a truss. Structural analyses of the solar concentrator and the support truss were conducted using finite-element models. A number of potential component failure scenarios were postulated and the resulting structural performance was assessed. The solar concentrator and support truss were found to be adequate to meet a 1.0-Hz structural dynamics design requirement in pristine condition. However, for some of the simulated component failure conditions, the fundamental frequency dropped below the 1.0-Hz design requirement. As a result, two alternative concepts were developed and assessed. One concept incorporated a tetrahedral ring truss support for the hexagonal panels: the second incorporated a full tetrahedral truss support for the panels. The results indicate that significant improvements in stiffness can be obtained by attaching the panels to a tetrahedral truss, and that this concentrator and support truss will meet the 1.0-Hz design requirement with any of the simulated failure conditions.

Monge-Ampére simulation of fourth order PDEs in two dimensions with application to elastic-electrostatic contact problems

NASA Astrophysics Data System (ADS)

DiPietro, Kelsey L.; Lindsay, Alan E.

2017-11-01

We present an efficient moving mesh method for the simulation of fourth order nonlinear partial differential equations (PDEs) in two dimensions using the Parabolic Monge-Ampére (PMA) equation. PMA methods have been successfully applied to the simulation of second order problems, but not on systems with higher order equations which arise in many topical applications. Our main application is the resolution of fine scale behavior in PDEs describing elastic-electrostatic interactions. The PDE system considered has multiple parameter dependent singular solution modalities, including finite time singularities and sharp interface dynamics. We describe how to construct a dynamic mesh algorithm for such problems which incorporates known self similar or boundary layer scalings of the underlying equation to locate and dynamically resolve fine scale solution features in these singular regimes. We find a key step in using the PMA equation for mesh generation in fourth order problems is the adoption of a high order representation of the transformation from the computational to physical mesh. We demonstrate the efficacy of the new method on a variety of examples and establish several new results and conjectures on the nature of self-similar singularity formation in higher order PDEs.

Simulation-Based Prediction of Equivalent Continuous Noises during Construction Processes

PubMed Central

Zhang, Hong; Pei, Yun

2016-01-01

Quantitative prediction of construction noise is crucial to evaluate construction plans to help make decisions to address noise levels. Considering limitations of existing methods for measuring or predicting the construction noise and particularly the equivalent continuous noise level over a period of time, this paper presents a discrete-event simulation method for predicting the construction noise in terms of equivalent continuous level. The noise-calculating models regarding synchronization, propagation and equivalent continuous level are presented. The simulation framework for modeling the noise-affected factors and calculating the equivalent continuous noise by incorporating the noise-calculating models into simulation strategy is proposed. An application study is presented to demonstrate and justify the proposed simulation method in predicting the equivalent continuous noise during construction. The study contributes to provision of a simulation methodology to quantitatively predict the equivalent continuous noise of construction by considering the relevant uncertainties, dynamics and interactions. PMID:27529266

New Automotive Air Conditioning System Simulation Tool Developed in MATLAB/Simulink

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kiss, T.; Chaney, L.; Meyer, J.

Further improvements in vehicle fuel efficiency require accurate evaluation of the vehicle's transient total power requirement. When operated, the air conditioning (A/C) system is the largest auxiliary load on a vehicle; therefore, accurate evaluation of the load it places on the vehicle's engine and/or energy storage system is especially important. Vehicle simulation software, such as 'Autonomie,' has been used by OEMs to evaluate vehicles' energy performance. A transient A/C simulation tool incorporated into vehicle simulation models would also provide a tool for developing more efficient A/C systems through a thorough consideration of the transient A/C system performance. The dynamic systemmore » simulation software Matlab/Simulink was used to develop new and more efficient vehicle energy system controls. The various modeling methods used for the new simulation tool are described in detail. Comparison with measured data is provided to demonstrate the validity of the model.« less

Interpreting the NLN Jeffries Framework in the context of Nurse Educator preparation.

PubMed

Young, Patricia K; Shellenbarger, Teresa

2012-08-01

The NLN Jeffries Framework describing simulation in nursing education has been used widely to guide construction of human patient simulation scenarios and serve as a theoretical framework for research on the use of simulation. This framework was developed with a focus on prelicensure nursing education. However, use of human patient simulation scenarios is also a way of providing practice experiences for graduate students learning the educator role. High-fidelity human patient simulation offers nurse educator faculty a unique opportunity to cultivate the practical knowledge of teaching in an interactive and dynamic environment. This article describes how the components of The NLN Jeffries Framework can help to guide simulation design for nurse educator preparation. Adapting the components of the framework-which include teacher, student, educational practices, design characteristics, and outcomes-helps to ensure that future faculty gain hands-on experience with nurse educator core competencies. Copyright 2012, SLACK Incorporated.

Simulation-Based Prediction of Equivalent Continuous Noises during Construction Processes.

PubMed

Zhang, Hong; Pei, Yun

2016-08-12

Quantitative prediction of construction noise is crucial to evaluate construction plans to help make decisions to address noise levels. Considering limitations of existing methods for measuring or predicting the construction noise and particularly the equivalent continuous noise level over a period of time, this paper presents a discrete-event simulation method for predicting the construction noise in terms of equivalent continuous level. The noise-calculating models regarding synchronization, propagation and equivalent continuous level are presented. The simulation framework for modeling the noise-affected factors and calculating the equivalent continuous noise by incorporating the noise-calculating models into simulation strategy is proposed. An application study is presented to demonstrate and justify the proposed simulation method in predicting the equivalent continuous noise during construction. The study contributes to provision of a simulation methodology to quantitatively predict the equivalent continuous noise of construction by considering the relevant uncertainties, dynamics and interactions.

Implementation into earthquake sequence simulations of a rate- and state-dependent friction law incorporating pressure solution creep

NASA Astrophysics Data System (ADS)

Noda, H.

2016-05-01

Pressure solution creep (PSC) is an important elementary process in rock friction at high temperatures where solubilities of rock-forming minerals are significantly large. It significantly changes the frictional resistance and enhances time-dependent strengthening. A recent microphysical model for PSC-involved friction of clay-quartz mixtures, which can explain a transition between dilatant and non-dilatant deformation (d-nd transition), was modified here and implemented in dynamic earthquake sequence simulations. The original model resulted in essentially a kind of rate- and state-dependent friction (RSF) law, but assumed a constant friction coefficient for clay resulting in zero instantaneous rate dependency in the dilatant regime. In this study, an instantaneous rate dependency for the clay friction coefficient was introduced, consistent with experiments, resulting in a friction law suitable for earthquake sequence simulations. In addition, a term for time-dependent strengthening due to PSC was added which makes the friction law logarithmically rate-weakening in the dilatant regime. The width of the zone in which clasts overlap or, equivalently, the interface porosity involved in PSC plays a role as the state variable. Such a concrete physical meaning of the state variable is a great advantage in future modelling studies incorporating other physical processes such as hydraulic effects. Earthquake sequence simulations with different pore pressure distributions demonstrated that excess pore pressure at depth causes deeper rupture propagation with smaller slip per event and a shorter recurrence interval. The simulated ruptures were arrested a few kilometres below the point of pre-seismic peak stress at the d-nd transition and did not propagate spontaneously into the region of pre-seismic non-dilatant deformation. PSC weakens the fault against slow deformation and thus such a region cannot produce a dynamic stress drop. Dynamic rupture propagation further down to brittle-plastic transition, evidenced by geological observations, would require even smaller frictional resistance at coseismic slip rate, suggesting the importance of implementation of dynamic weakening activated at coseismic slip rates for more realistic simulation of earthquake sequences. The present models produced much smaller afterslip at deeper parts of arrested ruptures than those with logarithmic RSF laws because of a more significant rate-strengthening effect due to linearly viscous PSC. Detailed investigation of afterslip would give a clue to understand the deformation mechanism which controls shear resistance of the fault in a region of arrest of earthquake ruptures.

DI Diesel Performance and Emissions Models

DTIC Science & Technology

2003-06-11

Skeletal mechanism for NOx chemistry in diesel engines ,” SAE Paper 981450, 1998 SAE Transactions, Vol. 107, Sect. 4, J. Fuels and... mechanism for NOx chemistry proposed by Mellor et al. (1998a) is incorporated in an engine simulation code. The two-zone model, also proposed by Mellor et...34Dynamic Application of a Skeletal Mechanism for DI Diesel NOx Emissions," SAE Paper 2001-01-1984, SAE Trans., J. Fuels & Lubricants,

Intentional strategies that make co-actors more predictable: the case of signaling.

PubMed

Pezzulo, Giovanni; Dindo, Haris

2013-08-01

Pickering & Garrod (P&G) explain dialogue dynamics in terms of forward modeling and prediction-by-simulation mechanisms. Their theory dissolves a strict segregation between production and comprehension processes, and it links dialogue to action-based theories of joint action. We propose that the theory can also incorporate intentional strategies that increase communicative success: for example, signaling strategies that help remaining predictable and forming common ground.

Dynamic Data Driven Methods for Self-aware Aerospace Vehicles

DTIC Science & Technology

2015-04-08

structural response model that incorporates multiple degradation or failure modes including damaged panel strength (BVID, thru- hole ), damaged panel...stiffness (BVID, thru- hole ), loose fastener, fretted fastener hole , and disbonded surface. • A new data-driven approach for the online updating of the flight...between the first and second plies. The panels were reinforced around the boarders of the panel with through holes to simulate mounting the wing skins to

Mathematical model of the SH-3G helicopter

NASA Technical Reports Server (NTRS)

Phillips, J. D.

1982-01-01

A mathematical model of the Sikorsky SH-3G helicopter based on classical nonlinear, quasi-steady rotor theory was developed. The model was validated statically and dynamically by comparison with Navy flight-test data. The model incorporates ad hoc revisions which address the ideal assumptions of classical rotor theory and improve the static trim characteristics to provide a more realistic simulation, while retaining the simplicity of the classical model.

Space-based Ornithology-Studying Bird Migration and Environmental Change in North America

NASA Technical Reports Server (NTRS)

Smith, James; Deppe, Jill

2008-01-01

Natural fluctuations in the availability of critical stopover sites coupled with anthropogenic destruction of wetlands, land-use change, and anticipated losses due to climate change present migratory birds with a formidable challenge. We have developed an individual-based, spatially explicit bird migration model that simulates the migration routes, timing and energy budgets of individual birds under dynamic weather and land surface conditions. Our model incorporates biophysical constraints, individual bird energy status, bird behavior, and flight aerodynamics. We model the speed, direction, and timing of individual birds moving through a user specified Lagrangian grid. The model incorporates environmental properties including wind speed and direction, topography, dynamic hydrologic properties of the landscape, and environmental suitability. The model is driven by important variables estimated from satellite observations of the land surface, by data assimilation products from weather and climate models, and biological field data. We illustrate the use of the model to study the impact of both short- and long-term environmental variatios, e.g. climate, drought, anthropogenic, on migration timing (phenology), spatial pattern, and fitness (survival and reproductive success). We present several theoretical simulations of the spring migration of Pectoral Sandpiper (Calidris melanotos) in North America with emphasis on the Central flyway from the Gulf of Mexico to Alaska.

Amplifying Dynamic Nuclear Polarization of Frozen Solutions by Incorporating Dielectric Particles

PubMed Central

2014-01-01

There is currently great interest in understanding the limits on NMR signal enhancements provided by dynamic nuclear polarization (DNP), and in particular if the theoretical maximum enhancements can be achieved. We show that over a 2-fold improvement in cross-effect DNP enhancements can be achieved in MAS experiments on frozen solutions by simply incorporating solid particles into the sample. At 9.4 T and ∼105 K, enhancements up to εH = 515 are obtained in this way, corresponding to 78% of the theoretical maximum. We also underline that degassing of the sample is important to achieve highest enhancements. We link the amplification effect to the dielectric properties of the solid material, which probably gives rise to scattering, diffraction, and amplification of the microwave field in the sample. This is substantiated by simulations of microwave propagation. A reduction in sample heating at a given microwave power also likely occurs due to reduced dielectric loss. Simulations indicate that the microwave field (and thus the DNP enhancement) is inhomogeneous in the sample, and we deduce that in these experiments between 5 and 10% of the solution actually yields the theoretical maximum signal enhancement of 658. The effect is demonstrated for a variety of particles added to both aqueous and organic biradical solutions. PMID:25285480

Towards developing a compact model for magnetization switching in straintronics magnetic random access memory devices

NASA Astrophysics Data System (ADS)

Barangi, Mahmood; Erementchouk, Mikhail; Mazumder, Pinaki

2016-08-01

Strain-mediated magnetization switching in a magnetic tunneling junction (MTJ) by exploiting a combination of piezoelectricity and magnetostriction has been proposed as an energy efficient alternative to spin transfer torque (STT) and field induced magnetization switching methods in MTJ-based magnetic random access memories (MRAM). Theoretical studies have shown the inherent advantages of strain-assisted switching, and the dynamic response of the magnetization has been modeled using the Landau-Lifshitz-Gilbert (LLG) equation. However, an attempt to use LLG for simulating dynamics of individual elements in large-scale simulations of multi-megabyte straintronics MRAM leads to extremely time-consuming calculations. Hence, a compact analytical solution, predicting the flipping delay of the magnetization vector in the nanomagnet under stress, combined with a liberal approximation of the LLG dynamics in the straintronics MTJ, can lead to a simplified model of the device suited for fast large-scale simulations of multi-megabyte straintronics MRAMs. In this work, a tensor-based approach is developed to study the dynamic behavior of the stressed nanomagnet. First, using the developed method, the effect of stress on the switching behavior of the magnetization is investigated to realize the margins between the underdamped and overdamped regimes. The latter helps the designer realize the oscillatory behavior of the magnetization when settling along the minor axis, and the dependency of oscillations on the stress level and the damping factor. Next, a theoretical model to predict the flipping delay of the magnetization vector is developed and tested against LLG-based numerical simulations to confirm the accuracy of findings. Lastly, the obtained delay is incorporated into the approximate solutions of the LLG dynamics, in order to create a compact model to liberally and quickly simulate the magnetization dynamics of the MTJ under stress. Using the developed delay equation, the efficiency of the straintronics switching over the STT method is highlighted by analytically investigating the energy-delay trade-off of both methodologies.

Towards developing a compact model for magnetization switching in straintronics magnetic random access memory devices

DOE Office of Scientific and Technical Information (OSTI.GOV)

Barangi, Mahmood, E-mail: barangi@umich.edu; Erementchouk, Mikhail; Mazumder, Pinaki

Strain-mediated magnetization switching in a magnetic tunneling junction (MTJ) by exploiting a combination of piezoelectricity and magnetostriction has been proposed as an energy efficient alternative to spin transfer torque (STT) and field induced magnetization switching methods in MTJ-based magnetic random access memories (MRAM). Theoretical studies have shown the inherent advantages of strain-assisted switching, and the dynamic response of the magnetization has been modeled using the Landau-Lifshitz-Gilbert (LLG) equation. However, an attempt to use LLG for simulating dynamics of individual elements in large-scale simulations of multi-megabyte straintronics MRAM leads to extremely time-consuming calculations. Hence, a compact analytical solution, predicting the flippingmore » delay of the magnetization vector in the nanomagnet under stress, combined with a liberal approximation of the LLG dynamics in the straintronics MTJ, can lead to a simplified model of the device suited for fast large-scale simulations of multi-megabyte straintronics MRAMs. In this work, a tensor-based approach is developed to study the dynamic behavior of the stressed nanomagnet. First, using the developed method, the effect of stress on the switching behavior of the magnetization is investigated to realize the margins between the underdamped and overdamped regimes. The latter helps the designer realize the oscillatory behavior of the magnetization when settling along the minor axis, and the dependency of oscillations on the stress level and the damping factor. Next, a theoretical model to predict the flipping delay of the magnetization vector is developed and tested against LLG-based numerical simulations to confirm the accuracy of findings. Lastly, the obtained delay is incorporated into the approximate solutions of the LLG dynamics, in order to create a compact model to liberally and quickly simulate the magnetization dynamics of the MTJ under stress. Using the developed delay equation, the efficiency of the straintronics switching over the STT method is highlighted by analytically investigating the energy-delay trade-off of both methodologies.« less

Modeling vegetation rooting strategies on a hillslope

NASA Astrophysics Data System (ADS)

Sivandran, G.; Bras, R. L.

2011-12-01

The manner in which water and energy is partitioned and redistributed along a hillslope is the result of complex coupled ecohydrological interactions between the climatic, soils, topography and vegetation operating over a wide range of spatiotemporal scales. Distributed process based modeling creates a framework through which the interaction of vegetation with the subtle differences in the spatial and temporal dynamics of soil moisture that arise under localized abiotic conditions along a hillslope can be simulated and examined. One deficiency in the current dynamic vegetation models is the one sided manner in which vegetation responds to soil moisture dynamics. Above ground, vegetation is given the freedom to dynamically evolve through alterations in fractional vegetation cover and/or canopy height and density; however below ground rooting profiles are simplistically represented and often held constant in time and space. The need to better represent the belowground role of vegetation through dynamic rooting strategies is fundamental in capturing the magnitude and timing of water and energy fluxes between the atmosphere and land surface. In order to allow vegetation to adapt to gradients in soil moisture a dynamic rooting scheme was incorporated into tRIBS+VEGGIE (a physically based distributed ecohydrological model). The dynamic rooting scheme allows vegetation the freedom to adapt their rooting depth and distribution in response abiotic conditions in a way that more closely mimics observed plant behavior. The incorporation of this belowground plasticity results in vegetation employing a suite of rooting strategies based on soil texture, climatic conditions and location on the hillslope.

Multiple methods for multiple futures: Integrating qualitative scenario planning and quantitative simulation modeling for natural resource decision making

USGS Publications Warehouse

Symstad, Amy J.; Fisichelli, Nicholas A.; Miller, Brian W.; Rowland, Erika; Schuurman, Gregor W.

2017-01-01

Scenario planning helps managers incorporate climate change into their natural resource decision making through a structured “what-if” process of identifying key uncertainties and potential impacts and responses. Although qualitative scenarios, in which ecosystem responses to climate change are derived via expert opinion, often suffice for managers to begin addressing climate change in their planning, this approach may face limits in resolving the responses of complex systems to altered climate conditions. In addition, this approach may fall short of the scientific credibility managers often require to take actions that differ from current practice. Quantitative simulation modeling of ecosystem response to climate conditions and management actions can provide this credibility, but its utility is limited unless the modeling addresses the most impactful and management-relevant uncertainties and incorporates realistic management actions. We use a case study to compare and contrast management implications derived from qualitative scenario narratives and from scenarios supported by quantitative simulations. We then describe an analytical framework that refines the case study’s integrated approach in order to improve applicability of results to management decisions. The case study illustrates the value of an integrated approach for identifying counterintuitive system dynamics, refining understanding of complex relationships, clarifying the magnitude and timing of changes, identifying and checking the validity of assumptions about resource responses to climate, and refining management directions. Our proposed analytical framework retains qualitative scenario planning as a core element because its participatory approach builds understanding for both managers and scientists, lays the groundwork to focus quantitative simulations on key system dynamics, and clarifies the challenges that subsequent decision making must address.

Coupling individual kernel-filling processes with source-sink interactions into GREENLAB-Maize.

PubMed

Ma, Yuntao; Chen, Youjia; Zhu, Jinyu; Meng, Lei; Guo, Yan; Li, Baoguo; Hoogenboom, Gerrit

2018-02-13

Failure to account for the variation of kernel growth in a cereal crop simulation model may cause serious deviations in the estimates of crop yield. The goal of this research was to revise the GREENLAB-Maize model to incorporate source- and sink-limited allocation approaches to simulate the dry matter accumulation of individual kernels of an ear (GREENLAB-Maize-Kernel). The model used potential individual kernel growth rates to characterize the individual potential sink demand. The remobilization of non-structural carbohydrates from reserve organs to kernels was also incorporated. Two years of field experiments were conducted to determine the model parameter values and to evaluate the model using two maize hybrids with different plant densities and pollination treatments. Detailed observations were made on the dimensions and dry weights of individual kernels and other above-ground plant organs throughout the seasons. Three basic traits characterizing an individual kernel were compared on simulated and measured individual kernels: (1) final kernel size; (2) kernel growth rate; and (3) duration of kernel filling. Simulations of individual kernel growth closely corresponded to experimental data. The model was able to reproduce the observed dry weight of plant organs well. Then, the source-sink dynamics and the remobilization of carbohydrates for kernel growth were quantified to show that remobilization processes accompanied source-sink dynamics during the kernel-filling process. We conclude that the model may be used to explore options for optimizing plant kernel yield by matching maize management to the environment, taking into account responses at the level of individual kernels. © The Author(s) 2018. Published by Oxford University Press on behalf of the Annals of Botany Company. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.

Real-Time Dynamic Modeling - Data Information Requirements and Flight Test Results

NASA Technical Reports Server (NTRS)

Morelli, Eugene A.; Smith, Mark S.

2008-01-01

Practical aspects of identifying dynamic models for aircraft in real time were studied. Topics include formulation of an equation-error method in the frequency domain to estimate non-dimensional stability and control derivatives in real time, data information content for accurate modeling results, and data information management techniques such as data forgetting, incorporating prior information, and optimized excitation. Real-time dynamic modeling was applied to simulation data and flight test data from a modified F-15B fighter aircraft, and to operational flight data from a subscale jet transport aircraft. Estimated parameter standard errors and comparisons with results from a batch output-error method in the time domain were used to demonstrate the accuracy of the identified real-time models.

Real-Time Dynamic Modeling - Data Information Requirements and Flight Test Results

NASA Technical Reports Server (NTRS)

Morelli, Eugene A.; Smith, Mark S.

2010-01-01

Practical aspects of identifying dynamic models for aircraft in real time were studied. Topics include formulation of an equation-error method in the frequency domain to estimate non-dimensional stability and control derivatives in real time, data information content for accurate modeling results, and data information management techniques such as data forgetting, incorporating prior information, and optimized excitation. Real-time dynamic modeling was applied to simulation data and flight test data from a modified F-15B fighter aircraft, and to operational flight data from a subscale jet transport aircraft. Estimated parameter standard errors, prediction cases, and comparisons with results from a batch output-error method in the time domain were used to demonstrate the accuracy of the identified real-time models.

Agent-Based Model Approach to Complex Phenomena in Real Economy

NASA Astrophysics Data System (ADS)

Iyetomi, H.; Aoyama, H.; Fujiwara, Y.; Ikeda, Y.; Souma, W.

An agent-based model for firms' dynamics is developed. The model consists of firm agents with identical characteristic parameters and a bank agent. Dynamics of those agents are described by their balance sheets. Each firm tries to maximize its expected profit with possible risks in market. Infinite growth of a firm directed by the ``profit maximization" principle is suppressed by a concept of ``going concern". Possibility of bankruptcy of firms is also introduced by incorporating a retardation effect of information on firms' decision. The firms, mutually interacting through the monopolistic bank, become heterogeneous in the course of temporal evolution. Statistical properties of firms' dynamics obtained by simulations based on the model are discussed in light of observations in the real economy.

Adaptive integral dynamic surface control of a hypersonic flight vehicle

NASA Astrophysics Data System (ADS)

Aslam Butt, Waseem; Yan, Lin; Amezquita S., Kendrick

2015-07-01

In this article, non-linear adaptive dynamic surface air speed and flight path angle control designs are presented for the longitudinal dynamics of a flexible hypersonic flight vehicle. The tracking performance of the control design is enhanced by introducing a novel integral term that caters to avoiding a large initial control signal. To ensure feasibility, the design scheme incorporates magnitude and rate constraints on the actuator commands. The uncertain non-linear functions are approximated by an efficient use of the neural networks to reduce the computational load. A detailed stability analysis shows that all closed-loop signals are uniformly ultimately bounded and the ? tracking performance is guaranteed. The robustness of the design scheme is verified through numerical simulations of the flexible flight vehicle model.

A dynamically reconfigurable multi-functional PLL for SRAM-based FPGA in 65nm CMOS technology

NASA Astrophysics Data System (ADS)

Yang, Mingqian; Chen, Lei; Li, Xuewu; Zhang, Yanlong

2018-04-01

Phase-locked loops (PLL) have been widely utilized in FPGA as an important module for clock management. PLL with dynamic reconfiguration capability is always welcomed in FPGA design as it is able to decrease power consumption and simultaneously improve flexibility. In this paper, a multi-functional PLL with dynamic reconfiguration capability for 65nm SRAM-based FPGA is proposed. Firstly, configurable charge pump and loop filter are utilized to optimize the loop bandwidth. Secondly, the PLL incorporates a VCO with dual control voltages to accelerate the adjustment of oscillation frequency. Thirdly, three configurable dividers are presented for flexible frequency synthesis. Lastly, a configuration block with dynamic reconfiguration function is proposed. Simulation results demonstrate that the proposed multi-functional PLL can output clocks with configurable division ratio, phase shift and duty cycle. The PLL can also be dynamically reconfigured without affecting other parts' running or halting the FPGA device.

Political dynamics determined by interactions between political leaders and voters.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bernard, Michael Lewis; Bier, Asmeret; Backus, George A.

2010-03-01

The political dynamics associated with an election are typically a function of the interplay between political leaders and voters, as well as endogenous and exogenous factors that impact the perceptions and goals of the electorate. This paper describes an effort by Sandia National Laboratories to model the attitudes and behaviors of various political groups along with that population's primary influencers, such as government leaders. To accomplish this, Sandia National Laboratories is creating a hybrid system dynamics-cognitive model to simulate systems- and individual-level political dynamics in a hypothetical society. The model is based on well-established psychological theory, applied to both individualsmore » and groups within the modeled society. Confidence management processes are being incorporated into the model design process to increase the utility of the tool and assess its performance. This project will enhance understanding of how political dynamics are determined in democratic society.« less

Integrating association data and disease dynamics: an illustration using African Buffalo in Kruger National Park

USGS Publications Warehouse

Cross, Paul C.; James O, Lloyd-Smith; Bowers, Justin A.; Hay, Craig T.; Hofmeyr, Markus; Getz, Wayne M.

2004-01-01

Recognition is a prerequisite for non-random association amongst individuals. We explore how non-random association patterns (i.e. who spends time with whom) affect disease dynamics. We estimated the amount of time individuals spent together per month using radio-tracking data from African buffalo and incorporated these data into a dynamic social network model. The dynamic nature of the network has a strong influence on simulated disease dynamics particularly for diseases with shorter infectious periods. Cluster analyses of the association data demonstrated that buffalo herds were not as well defined as previously thought. Associations were more tightly clustered in 2002 than 2003, perhaps due to drier conditions in 2003. As a result, diseases may spread faster during drought conditions due to increased population mixing. Association data are often collected but this is the first use of empirical data in a network disease model in a wildlife population.

Dynamical regimes due to technological change in a microeconomical model of production

NASA Astrophysics Data System (ADS)

Hamacher, K.

2012-09-01

We develop a microeconomical model to investigate the impact of technological change onto production decisions of suppliers—modeling an effective feedback mechanism of the market. An important property—the time horizon of production planning—is related to the Kolmogorov entropy of the one-dimensional maps describing price dynamics. We simulate this price dynamics in an ensemble representing the whole macroeconomy. We show how this model can be used to support ongoing research in economic growth and incorporate the obtained microeconomic findings into the discussion about appropriate macroeconomic quantities such as the production function—thus effectively underpinning macroeconomics with microeconomical dynamics. From there we can show that the model exhibits different dynamical regimes (suggesting "phase transitions") with respect to an order parameter. The non-linear feedback under technological change was found to be the crucial mechanism. The implications of the obtained regimes are finally discussed.

Dynamical regimes due to technological change in a microeconomical model of production.

PubMed

Hamacher, K

2012-09-01

We develop a microeconomical model to investigate the impact of technological change onto production decisions of suppliers-modeling an effective feedback mechanism of the market. An important property-the time horizon of production planning-is related to the Kolmogorov entropy of the one-dimensional maps describing price dynamics. We simulate this price dynamics in an ensemble representing the whole macroeconomy. We show how this model can be used to support ongoing research in economic growth and incorporate the obtained microeconomic findings into the discussion about appropriate macroeconomic quantities such as the production function-thus effectively underpinning macroeconomics with microeconomical dynamics. From there we can show that the model exhibits different dynamical regimes (suggesting "phase transitions") with respect to an order parameter. The non-linear feedback under technological change was found to be the crucial mechanism. The implications of the obtained regimes are finally discussed.

Chaotic dynamics in nanoscale NbO2 Mott memristors for analogue computing

NASA Astrophysics Data System (ADS)

Kumar, Suhas; Strachan, John Paul; Williams, R. Stanley

2017-08-01

At present, machine learning systems use simplified neuron models that lack the rich nonlinear phenomena observed in biological systems, which display spatio-temporal cooperative dynamics. There is evidence that neurons operate in a regime called the edge of chaos that may be central to complexity, learning efficiency, adaptability and analogue (non-Boolean) computation in brains. Neural networks have exhibited enhanced computational complexity when operated at the edge of chaos, and networks of chaotic elements have been proposed for solving combinatorial or global optimization problems. Thus, a source of controllable chaotic behaviour that can be incorporated into a neural-inspired circuit may be an essential component of future computational systems. Such chaotic elements have been simulated using elaborate transistor circuits that simulate known equations of chaos, but an experimental realization of chaotic dynamics from a single scalable electronic device has been lacking. Here we describe niobium dioxide (NbO2) Mott memristors each less than 100 nanometres across that exhibit both a nonlinear-transport-driven current-controlled negative differential resistance and a Mott-transition-driven temperature-controlled negative differential resistance. Mott materials have a temperature-dependent metal-insulator transition that acts as an electronic switch, which introduces a history-dependent resistance into the device. We incorporate these memristors into a relaxation oscillator and observe a tunable range of periodic and chaotic self-oscillations. We show that the nonlinear current transport coupled with thermal fluctuations at the nanoscale generates chaotic oscillations. Such memristors could be useful in certain types of neural-inspired computation by introducing a pseudo-random signal that prevents global synchronization and could also assist in finding a global minimum during a constrained search. We specifically demonstrate that incorporating such memristors into the hardware of a Hopfield computing network can greatly improve the efficiency and accuracy of converging to a solution for computationally difficult problems.

Numerical Simulations of Single Flow Element in a Nuclear Thermal Thrust Chamber

NASA Technical Reports Server (NTRS)

Cheng, Gary; Ito, Yasushi; Ross, Doug; Chen, Yen-Sen; Wang, Ten-See

2007-01-01

The objective of this effort is to develop an efficient and accurate computational methodology to predict both detailed and global thermo-fluid environments of a single now element in a hypothetical solid-core nuclear thermal thrust chamber assembly, Several numerical and multi-physics thermo-fluid models, such as chemical reactions, turbulence, conjugate heat transfer, porosity, and power generation, were incorporated into an unstructured-grid, pressure-based computational fluid dynamics solver. The numerical simulations of a single now element provide a detailed thermo-fluid environment for thermal stress estimation and insight for possible occurrence of mid-section corrosion. In addition, detailed conjugate heat transfer simulations were employed to develop the porosity models for efficient pressure drop and thermal load calculations.

Application of Probability Methods to Assess Crash Modeling Uncertainty

NASA Technical Reports Server (NTRS)

Lyle, Karen H.; Stockwell, Alan E.; Hardy, Robin C.

2003-01-01

Full-scale aircraft crash simulations performed with nonlinear, transient dynamic, finite element codes can incorporate structural complexities such as: geometrically accurate models; human occupant models; and advanced material models to include nonlinear stress-strain behaviors, and material failure. Validation of these crash simulations is difficult due to a lack of sufficient information to adequately determine the uncertainty in the experimental data and the appropriateness of modeling assumptions. This paper evaluates probabilistic approaches to quantify the effects of finite element modeling assumptions on the predicted responses. The vertical drop test of a Fokker F28 fuselage section will be the focus of this paper. The results of a probabilistic analysis using finite element simulations will be compared with experimental data.

Application of Probability Methods to Assess Crash Modeling Uncertainty

NASA Technical Reports Server (NTRS)

Lyle, Karen H.; Stockwell, Alan E.; Hardy, Robin C.

2007-01-01

Full-scale aircraft crash simulations performed with nonlinear, transient dynamic, finite element codes can incorporate structural complexities such as: geometrically accurate models; human occupant models; and advanced material models to include nonlinear stress-strain behaviors, and material failure. Validation of these crash simulations is difficult due to a lack of sufficient information to adequately determine the uncertainty in the experimental data and the appropriateness of modeling assumptions. This paper evaluates probabilistic approaches to quantify the effects of finite element modeling assumptions on the predicted responses. The vertical drop test of a Fokker F28 fuselage section will be the focus of this paper. The results of a probabilistic analysis using finite element simulations will be compared with experimental data.

Concurrent musculoskeletal dynamics and finite element analysis predicts altered gait patterns to reduce foot tissue loading.

PubMed

Halloran, Jason P; Ackermann, Marko; Erdemir, Ahmet; van den Bogert, Antonie J

2010-10-19

Current computational methods for simulating locomotion have primarily used muscle-driven multibody dynamics, in which neuromuscular control is optimized. Such simulations generally represent joints and soft tissue as simple kinematic or elastic elements for computational efficiency. These assumptions limit application in studies such as ligament injury or osteoarthritis, where local tissue loading must be predicted. Conversely, tissue can be simulated using the finite element method with assumed or measured boundary conditions, but this does not represent the effects of whole body dynamics and neuromuscular control. Coupling the two domains would overcome these limitations and allow prediction of movement strategies guided by tissue stresses. Here we demonstrate this concept in a gait simulation where a musculoskeletal model is coupled to a finite element representation of the foot. Predictive simulations incorporated peak plantar tissue deformation into the objective of the movement optimization, as well as terms to track normative gait data and minimize fatigue. Two optimizations were performed, first without the strain minimization term and second with the term. Convergence to realistic gait patterns was achieved with the second optimization realizing a 44% reduction in peak tissue strain energy density. The study demonstrated that it is possible to alter computationally predicted neuromuscular control to minimize tissue strain while including desired kinematic and muscular behavior. Future work should include experimental validation before application of the methodology to patient care. Copyright © 2010 Elsevier Ltd. All rights reserved.

A new physical model with multilayer architecture for facial expression animation using dynamic adaptive mesh.

PubMed

Zhang, Yu; Prakash, Edmond C; Sung, Eric

2004-01-01

This paper presents a new physically-based 3D facial model based on anatomical knowledge which provides high fidelity for facial expression animation while optimizing the computation. Our facial model has a multilayer biomechanical structure, incorporating a physically-based approximation to facial skin tissue, a set of anatomically-motivated facial muscle actuators, and underlying skull structure. In contrast to existing mass-spring-damper (MSD) facial models, our dynamic skin model uses the nonlinear springs to directly simulate the nonlinear visco-elastic behavior of soft tissue and a new kind of edge repulsion spring is developed to prevent collapse of the skin model. Different types of muscle models have been developed to simulate distribution of the muscle force applied on the skin due to muscle contraction. The presence of the skull advantageously constrain the skin movements, resulting in more accurate facial deformation and also guides the interactive placement of facial muscles. The governing dynamics are computed using a local semi-implicit ODE solver. In the dynamic simulation, an adaptive refinement automatically adapts the local resolution at which potential inaccuracies are detected depending on local deformation. The method, in effect, ensures the required speedup by concentrating computational time only where needed while ensuring realistic behavior within a predefined error threshold. This mechanism allows more pleasing animation results to be produced at a reduced computational cost.

Diversity in plant hydraulic traits explains seasonal and inter-annual variations of vegetation dynamics in seasonally dry tropical forests.

PubMed

Xu, Xiangtao; Medvigy, David; Powers, Jennifer S; Becknell, Justin M; Guan, Kaiyu

2016-10-01

We assessed whether diversity in plant hydraulic traits can explain the observed diversity in plant responses to water stress in seasonally dry tropical forests (SDTFs). The Ecosystem Demography model 2 (ED2) was updated with a trait-driven mechanistic plant hydraulic module, as well as novel drought-phenology and plant water stress schemes. Four plant functional types were parameterized on the basis of meta-analysis of plant hydraulic traits. Simulations from both the original and the updated ED2 were evaluated against 5 yr of field data from a Costa Rican SDTF site and remote-sensing data over Central America. The updated model generated realistic plant hydraulic dynamics, such as leaf water potential and stem sap flow. Compared with the original ED2, predictions from our novel trait-driven model matched better with observed growth, phenology and their variations among functional groups. Most notably, the original ED2 produced unrealistically small leaf area index (LAI) and underestimated cumulative leaf litter. Both of these biases were corrected by the updated model. The updated model was also better able to simulate spatial patterns of LAI dynamics in Central America. Plant hydraulic traits are intercorrelated in SDTFs. Mechanistic incorporation of plant hydraulic traits is necessary for the simulation of spatiotemporal patterns of vegetation dynamics in SDTFs in vegetation models. © 2016 The Authors. New Phytologist © 2016 New Phytologist Trust.

Expert systems for automated maintenance of a Mars oxygen production system

NASA Astrophysics Data System (ADS)

Huang, Jen-Kuang; Ho, Ming-Tsang; Ash, Robert L.

1992-08-01

Application of expert system concepts to a breadboard Mars oxygen processor unit have been studied and tested. The research was directed toward developing the methodology required to enable autonomous operation and control of these simple chemical processors at Mars. Failure detection and isolation was the key area of concern, and schemes using forward chaining, backward chaining, knowledge-based expert systems, and rule-based expert systems were examined. Tests and simulations were conducted that investigated self-health checkout, emergency shutdown, and fault detection, in addition to normal control activities. A dynamic system model was developed using the Bond-Graph technique. The dynamic model agreed well with tests involving sudden reductions in throughput. However, nonlinear effects were observed during tests that incorporated step function increases in flow variables. Computer simulations and experiments have demonstrated the feasibility of expert systems utilizing rule-based diagnosis and decision-making algorithms.

Simulation Based Training Improves Airway Management for Helicopter EMS Teams

NASA Technical Reports Server (NTRS)

Dhindsa, Harinder S.; Reid, Renee; Murray, David; Lovelady, James; Powell, Katie; Sayles, Jeff; Stevenson, Christopher; Baker, Kathy; Solada, Brian; Carroll, Scott;

Large-deformation modal coordinates for nonrigid vehicle dynamics

NASA Technical Reports Server (NTRS)

Likins, P. W.; Fleischer, G. E.

1972-01-01

The derivation of minimum-dimension sets of discrete-coordinate and hybrid-coordinate equations of motion of a system consisting of an arbitrary number of hinge-connected rigid bodies assembled in tree topology is presented. These equations are useful for the simulation of dynamical systems that can be idealized as tree-like arrangements of substructures, with each substructure consisting of either a rigid body or a collection of elastically interconnected rigid bodies restricted to small relative rotations at each connection. Thus, some of the substructures represent elastic bodies subjected to small strains or local deformations, but possibly large gross deformations, in the hybrid formulation, distributed coordinates referred to herein as large-deformation modal coordinates, are used for the deformations of these substructures. The equations are in a form suitable for incorporation into one or more computer programs to be used as multipurpose tools in the simulation of spacecraft and other complex electromechanical systems.

Incorporation of the TIP4P water model into a continuum solvent for computing solvation free energy

NASA Astrophysics Data System (ADS)

Yang, Pei-Kun

2014-10-01

The continuum solvent model is one of the commonly used strategies to compute solvation free energy especially for large-scale conformational transitions such as protein folding or to calculate the binding affinity of protein-protein/ligand interactions. However, the dielectric polarization for computing solvation free energy from the continuum solvent is different than that obtained from molecular dynamic simulations. To mimic the dielectric polarization surrounding a solute in molecular dynamic simulations, the first-shell water molecules was modeled using a charge distribution of TIP4P in a hard sphere; the time-averaged charge distribution from the first-shell water molecules were estimated based on the coordination number of the solute, and the orientation distribution of the first-shell waters and the intermediate water molecules were treated as that of a bulk solvent. Based on this strategy, an equation describing the solvation free energy of ions was derived.

Collapse for the higher-order nonlinear Schrödinger equation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Achilleos, V.; Diamantidis, S.; Frantzeskakis, D. J.

We examine conditions for finite-time collapse of the solutions of the higher-order nonlinear Schr odinger (NLS) equation incorporating third-order dispersion, self-steepening, linear and nonlinear gain and loss, and Raman scattering; this is a system that appears in many physical contexts as a more realistic generalization of the integrable NLS. By using energy arguments, it is found that the collapse dynamics is chiefly controlled by the linear/nonlinear gain/loss strengths. We identify a critical value of the linear gain, separating the possible decay of solutions to the trivial zero-state, from collapse. The numerical simulations, performed for a wide class of initial data,more » are found to be in very good agreement with the analytical results, and reveal long-time stability properties of localized solutions. The role of the higher-order effects to the transient dynamics is also revealed in these simulations.« less

Collapse for the higher-order nonlinear Schrödinger equation

DOE PAGES

Achilleos, V.; Diamantidis, S.; Frantzeskakis, D. J.; ...

2016-02-01

We examine conditions for finite-time collapse of the solutions of the higher-order nonlinear Schr odinger (NLS) equation incorporating third-order dispersion, self-steepening, linear and nonlinear gain and loss, and Raman scattering; this is a system that appears in many physical contexts as a more realistic generalization of the integrable NLS. By using energy arguments, it is found that the collapse dynamics is chiefly controlled by the linear/nonlinear gain/loss strengths. We identify a critical value of the linear gain, separating the possible decay of solutions to the trivial zero-state, from collapse. The numerical simulations, performed for a wide class of initial data,more » are found to be in very good agreement with the analytical results, and reveal long-time stability properties of localized solutions. The role of the higher-order effects to the transient dynamics is also revealed in these simulations.« less

Analysis of a Fishery Model with two competing prey species in the presence of a predator species for Optimal Harvesting

NASA Astrophysics Data System (ADS)

Sutimin; Khabibah, Siti; Munawwaroh, Dita Anis

2018-02-01

A harvesting fishery model is proposed to analyze the effects of the presence of red devil fish population, as a predator in an ecosystem. In this paper, we consider an ecological model of three species by taking into account two competing species and presence of a predator (red devil), the third species, which incorporates the harvesting efforts of each fish species. The stability of the dynamical system is discussed and the existence of biological and bionomic equilibrium is examined. The optimal harvest policy is studied and the solution is derived in the equilibrium case applying Pontryagin's maximal principle. The simulation results is presented to simulate the dynamical behavior of the model and show that the optimal equilibrium solution is globally asymptotically stable. The results show that the optimal harvesting effort is obtained regarding to bionomic and biological equilibrium.

Disease management research using event graphs.

PubMed

Allore, H G; Schruben, L W

2000-08-01

Event Graphs, conditional representations of stochastic relationships between discrete events, simulate disease dynamics. In this paper, we demonstrate how Event Graphs, at an appropriate abstraction level, also extend and organize scientific knowledge about diseases. They can identify promising treatment strategies and directions for further research and provide enough detail for testing combinations of new medicines and interventions. Event Graphs can be enriched to incorporate and validate data and test new theories to reflect an expanding dynamic scientific knowledge base and establish performance criteria for the economic viability of new treatments. To illustrate, an Event Graph is developed for mastitis, a costly dairy cattle disease, for which extensive scientific literature exists. With only a modest amount of imagination, the methodology presented here can be seen to apply modeling to any disease, human, plant, or animal. The Event Graph simulation presented here is currently being used in research and in a new veterinary epidemiology course. Copyright 2000 Academic Press.

Polymer Architecture Effects in Confined Geometry: Molecular Dynamics Simulation Study

NASA Astrophysics Data System (ADS)

Wijesinghe, Sidath; Perahia, Dvora; Grest, Gary

Luminescent rigid polymers confined into nanoparticles, or polydots, are emerging as a promising tool for nano medicine. The constrained architecture of a rigid backbone trapped in nano-dimensions results in photophysics that differs from that of spontaneously assembled rigid polymers. Incorporating ionizable functionalities in the polymers, often required for therapeutics, impacts the polymer conformation in solution. Here we report fully atomistic molecular dynamics simulations on the structure of dialkyl p-phenylene ethynylene confined into polydots. We find that the structure and thermal stability of polydots are sensitive to both the molecular weight n and the carboxylation fraction f. At room temperature , polydots remain confined regardless of n and f . However, as temperature is increased, polydots with lower n or f rearrange whereas polydots with higher n or fremain confined, though no direct clustering of the ionic groups was observed. NSF CHE 1308298 is acknowledged.

Sub-domain decomposition methods and computational controls for multibody dynamical systems. [of spacecraft structures

NASA Technical Reports Server (NTRS)

Menon, R. G.; Kurdila, A. J.

1992-01-01

This paper presents a concurrent methodology to simulate the dynamics of flexible multibody systems with a large number of degrees of freedom. A general class of open-loop structures is treated and a redundant coordinate formulation is adopted. A range space method is used in which the constraint forces are calculated using a preconditioned conjugate gradient method. By using a preconditioner motivated by the regular ordering of the directed graph of the structures, it is shown that the method is order N in the total number of coordinates of the system. The overall formulation has the advantage that it permits fine parallelization and does not rely on system topology to induce concurrency. It can be efficiently implemented on the present generation of parallel computers with a large number of processors. Validation of the method is presented via numerical simulations of space structures incorporating large number of flexible degrees of freedom.

Dynamics and morphology of chiral magnetic bubbles in perpendicularly magnetized ultra-thin films

NASA Astrophysics Data System (ADS)

Sarma, Bhaskarjyoti; Garcia-Sanchez, Felipe; Nasseri, S. Ali; Casiraghi, Arianna; Durin, Gianfranco

2018-06-01

We study bubble domain wall dynamics using micromagnetic simulations in perpendicularly magnetized ultra-thin films with disorder and Dzyaloshinskii-Moriya interaction. Disorder is incorporated into the material as grains with randomly distributed sizes and varying exchange constant at the edges. As expected, magnetic bubbles expand asymmetrically along the axis of the in-plane field under the simultaneous application of out-of-plane and in-plane fields. Remarkably, the shape of the bubble has a ripple-like part which causes a kink-like (steep decrease) feature in the velocity versus in-plane field curve. We show that these ripples originate due to the nucleation and interaction of vertical Bloch lines. Furthermore, we show that the Dzyaloshinskii-Moriya interaction field is not constant but rather depends on the in-plane field. We also extend the collective coordinate model for domain wall motion to a magnetic bubble and compare it with the results of micromagnetic simulations.

Use of Molecular Dynamics for the Refinement of an Electrostatic Model for the In Silico Design of a Polymer Antidote for the Anticoagulant Fondaparinux

PubMed Central

Kwok, Ezra; Gopaluni, Bhushan; Kizhakkedathu, Jayachandran N.

2013-01-01

Molecular dynamics (MD) simulations results are herein incorporated into an electrostatic model used to determine the structure of an effective polymer-based antidote to the anticoagulant fondaparinux. In silico data for the polymer or its cationic binding groups has not, up to now, been available, and experimental data on the structure of the polymer-fondaparinux complex is extremely limited. Consequently, the task of optimizing the polymer structure is a daunting challenge. MD simulations provided a means to gain microscopic information on the interactions of the binding groups and fondaparinux that would have otherwise been inaccessible. This was used to refine the electrostatic model and improve the quantitative model predictions of binding affinity. Once refined, the model provided guidelines to improve electrostatic forces between candidate polymers and fondaparinux in order to increase association rate constants. PMID:27006916

Adsorption behavior of acetone solvent at the HMX crystal faces: A molecular dynamics study.

PubMed

Liu, Yingzhe; Yu, Tao; Lai, Weipeng; Ma, Yiding; Kang, Ying; Ge, Zhongxue

2017-06-01

Molecular dynamics simulations have been performed to understand the adsorption behavior of acetone (AC) solvent at the three surfaces of 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctan (HMX) crystal, i.e. (011), (110), and (020) faces. The simulation results show that the structural features and electrostatic potentials of crystal faces are determined by the HMX molecular packing, inducing distinct mass density distribution, dipole orientation, and diffusion of solvent molecules in the interfacial regions. The solvent adsorption is mainly governed by the van der Waals forces, and the crystal-solvent interaction energies among three systems are ranked as (020)≈(110)>(011). The adsorption sites for solvent incorporation at the crystal surface were found and visualized with the aid of occupancy analysis. A uniform arrangement of adsorption sites is observed at the rough (020) surface as a result of ordered adsorption motif. Copyright © 2017 Elsevier Inc. All rights reserved.

Comparison of dislocation density tensor fields derived from discrete dislocation dynamics and crystal plasticity simulations of torsion

DOE PAGES

Jones, Reese E.; Zimmerman, Jonathan A.; Po, Giacomo; ...

2016-02-01

Accurate simulation of the plastic deformation of ductile metals is important to the design of structures and components to performance and failure criteria. Many techniques exist that address the length scales relevant to deformation processes, including dislocation dynamics (DD), which models the interaction and evolution of discrete dislocation line segments, and crystal plasticity (CP), which incorporates the crystalline nature and restricted motion of dislocations into a higher scale continuous field framework. While these two methods are conceptually related, there have been only nominal efforts focused at the global material response that use DD-generated information to enhance the fidelity of CPmore » models. To ascertain to what degree the predictions of CP are consistent with those of DD, we compare their global and microstructural response in a number of deformation modes. After using nominally homogeneous compression and shear deformation dislocation dynamics simulations to calibrate crystal plasticity ow rule parameters, we compare not only the system-level stress-strain response of prismatic wires in torsion but also the resulting geometrically necessary dislocation density fields. To establish a connection between explicit description of dislocations and the continuum assumed with crystal plasticity simulations we ascertain the minimum length-scale at which meaningful dislocation density fields appear. Furthermore, our results show that, for the case of torsion, that the two material models can produce comparable spatial dislocation density distributions.« less

Stability of a general delayed virus dynamics model with humoral immunity and cellular infection

NASA Astrophysics Data System (ADS)

Elaiw, A. M.; Raezah, A. A.; Alofi, A. S.

2017-06-01

In this paper, we investigate the dynamical behavior of a general nonlinear model for virus dynamics with virus-target and infected-target incidences. The model incorporates humoral immune response and distributed time delays. The model is a four dimensional system of delay differential equations where the production and removal rates of the virus and cells are given by general nonlinear functions. We derive the basic reproduction parameter R˜0 G and the humoral immune response activation number R˜1 G and establish a set of conditions on the general functions which are sufficient to determine the global dynamics of the models. We use suitable Lyapunov functionals and apply LaSalle's invariance principle to prove the global asymptotic stability of the all equilibria of the model. We confirm the theoretical results by numerical simulations.

Instability and dynamics of volatile thin films

NASA Astrophysics Data System (ADS)

Ji, Hangjie; Witelski, Thomas P.

2018-02-01

Volatile viscous fluids on partially wetting solid substrates can exhibit interesting interfacial instabilities and pattern formation. We study the dynamics of vapor condensation and fluid evaporation governed by a one-sided model in a low-Reynolds-number lubrication approximation incorporating surface tension, intermolecular effects, and evaporative fluxes. Parameter ranges for evaporation-dominated and condensation-dominated regimes and a critical case are identified. Interfacial instabilities driven by the competition between the disjoining pressure and evaporative effects are studied via linear stability analysis. Transient pattern formation in nearly flat evolving films in the critical case is investigated. In the weak evaporation limit unstable modes of finite-amplitude nonuniform steady states lead to rich droplet dynamics, including flattening, symmetry breaking, and droplet merging. Numerical simulations show that long-time behaviors leading to evaporation or condensation are sensitive to transitions between filmwise and dropwise dynamics.

Developing Physiologic Models for Emergency Medical Procedures Under Microgravity

NASA Technical Reports Server (NTRS)

Parker, Nigel; O'Quinn, Veronica

2012-01-01

Several technological enhancements have been made to METI's commercial Emergency Care Simulator (ECS) with regard to how microgravity affects human physiology. The ECS uses both a software-only lung simulation, and an integrated mannequin lung that uses a physical lung bag for creating chest excursions, and a digital simulation of lung mechanics and gas exchange. METI s patient simulators incorporate models of human physiology that simulate lung and chest wall mechanics, as well as pulmonary gas exchange. Microgravity affects how O2 and CO2 are exchanged in the lungs. Procedures were also developed to take into affect the Glasgow Coma Scale for determining levels of consciousness by varying the ECS eye-blinking function to partially indicate the level of consciousness of the patient. In addition, the ECS was modified to provide various levels of pulses from weak and thready to hyper-dynamic to assist in assessing patient conditions from the femoral, carotid, brachial, and pedal pulse locations.

Developing Physiologic Models for Emergency Medical Procedures Under Microgravity

NASA Technical Reports Server (NTRS)

Parker, Nigel; OQuinn, Veronica

2012-01-01

Several technological enhancements have been made to METI's commercial Emergency Care Simulator (ECS) with regard to how microgravity affects human physiology. The ECS uses both a software-only lung simulation, and an integrated mannequin lung that uses a physical lung bag for creating chest excursions, and a digital simulation of lung mechanics and gas exchange. METI's patient simulators incorporate models of human physiology that simulate lung and chest wall mechanics, as well as pulmonary gas exchange. Microgravity affects how O2 and CO2 are exchanged in the lungs. Procedures were also developed to take into affect the Glasgow Coma Scale for determining levels of consciousness by varying the ECS eye-blinking function to partially indicate the level of consciousness of the patient. In addition, the ECS was modified to provide various levels of pulses from weak and thready to hyper-dynamic to assist in assessing patient conditions from the femoral, carotid, brachial, and pedal pulse locations.

Fast Whole-Engine Stirling Analysis

NASA Technical Reports Server (NTRS)

Dyson, Rodger W.; Wilson, Scott D.; Tew, Roy C.; Demko, Rikako

2005-01-01

An experimentally validated approach is described for fast axisymmetric Stirling engine simulations. These simulations include the entire displacer interior and demonstrate it is possible to model a complete engine cycle in less than an hour. The focus of this effort was to demonstrate it is possible to produce useful Stirling engine performance results in a time-frame short enough to impact design decisions. The combination of utilizing the latest 64-bit Opteron computer processors, fiber-optical Myrinet communications, dynamic meshing, and across zone partitioning has enabled solution times at least 240 times faster than previous attempts at simulating the axisymmetric Stirling engine. A comparison of the multidimensional results, calibrated one-dimensional results, and known experimental results is shown. This preliminary comparison demonstrates that axisymmetric simulations can be very accurate, but more work remains to improve the simulations through such means as modifying the thermal equilibrium regenerator models, adding fluid-structure interactions, including radiation effects, and incorporating mechanodynamics.

Fast Whole-Engine Stirling Analysis

NASA Technical Reports Server (NTRS)

Dyson, Rodger W.; Wilson, Scott D.; Tew, Roy C.; Demko, Rikako

2007-01-01

An experimentally validated approach is described for fast axisymmetric Stirling engine simulations. These simulations include the entire displacer interior and demonstrate it is possible to model a complete engine cycle in less than an hour. The focus of this effort was to demonstrate it is possible to produce useful Stirling engine performance results in a time-frame short enough to impact design decisions. The combination of utilizing the latest 64-bit Opteron computer processors, fiber-optical Myrinet communications, dynamic meshing, and across zone partitioning has enabled solution times at least 240 times faster than previous attempts at simulating the axisymmetric Stirling engine. A comparison of the multidimensional results, calibrated one-dimensional results, and known experimental results is shown. This preliminary comparison demonstrates that axisymmetric simulations can be very accurate, but more work remains to improve the simulations through such means as modifying the thermal equilibrium regenerator models, adding fluid-structure interactions, including radiation effects, and incorporating mechanodynamics.

Experimental study of the dynamics of a ruby laser pumped by a CW argon-ion laser

NASA Technical Reports Server (NTRS)

Afzal, R. S.; Lin, W. P.; Lawandy, N. M.

1989-01-01

A study of the dynamics of a ruby laser pumped by a CW argon-ion laser is presented. The ruby laser is predominantly stable but has two accessible unstable states. One state exhibits chaotic output, while the other results in regular self-pulsing. The conditions needed for instability are discussed and homodyne spectra and temporal maps of the phase-space attractors are obtained. In addition, a numerical simulation of nonlinear beam propagation in ruby is presented that shows that strong deviations from plane-wave behavior exist, and that transverse effects must be incorporated into theoretical models of the instability.

DDDAMS-based Urban Surveillance and Crowd Control via UAVs and UGVs

DTIC Science & Technology

2015-12-04

for crowd dynamics modeling by incorporating multi-resolution data, where a grid-based method is used to model crowd motion with UAVs’ low -resolution...information and more computational intensive (and time-consuming). Given that the deployment of fidelity selection results in simulation faces computational... low fidelity information FOV y (A) DR x (A) DR y (A) Not detected high fidelity information Table 1: Parameters for UAV and UGV for their detection

Local dynamic subgrid-scale models in channel flow

NASA Technical Reports Server (NTRS)

Cabot, William H.

1994-01-01

The dynamic subgrid-scale (SGS) model has given good results in the large-eddy simulation (LES) of homogeneous isotropic or shear flow, and in the LES of channel flow, using averaging in two or three homogeneous directions (the DA model). In order to simulate flows in general, complex geometries (with few or no homogeneous directions), the dynamic SGS model needs to be applied at a local level in a numerically stable way. Channel flow, which is inhomogeneous and wall-bounded flow in only one direction, provides a good initial test for local SGS models. Tests of the dynamic localization model were performed previously in channel flow using a pseudospectral code and good results were obtained. Numerical instability due to persistently negative eddy viscosity was avoided by either constraining the eddy viscosity to be positive or by limiting the time that eddy viscosities could remain negative by co-evolving the SGS kinetic energy (the DLk model). The DLk model, however, was too expensive to run in the pseudospectral code due to a large near-wall term in the auxiliary SGS kinetic energy (k) equation. One objective was then to implement the DLk model in a second-order central finite difference channel code, in which the auxiliary k equation could be integrated implicitly in time at great reduction in cost, and to assess its performance in comparison with the plane-averaged dynamic model or with no model at all, and with direct numerical simulation (DNS) and/or experimental data. Other local dynamic SGS models have been proposed recently, e.g., constrained dynamic models with random backscatter, and with eddy viscosity terms that are averaged in time over material path lines rather than in space. Another objective was to incorporate and test these models in channel flow.

Slow [Na+]i dynamics impacts arrhythmogenesis and spiral wave reentry in cardiac myocyte ionic model.

PubMed

Krogh-Madsen, Trine; Christini, David J

2017-09-01

Accumulation of intracellular Na + is gaining recognition as an important regulator of cardiac myocyte electrophysiology. The intracellular Na + concentration can be an important determinant of the cardiac action potential duration, can modulate the tissue-level conduction of excitation waves, and can alter vulnerability to arrhythmias. Mathematical models of cardiac electrophysiology often incorporate a dynamic intracellular Na + concentration, which changes much more slowly than the remaining variables. We investigated the dependence of several arrhythmogenesis-related factors on [Na + ] i in a mathematical model of the human atrial action potential. In cell simulations, we found that [Na + ] i accumulation stabilizes the action potential duration to variations in several conductances and that the slow dynamics of [Na + ] i impacts bifurcations to pro-arrhythmic afterdepolarizations, causing intermittency between different rhythms. In long-lasting tissue simulations of spiral wave reentry, [Na + ] i becomes spatially heterogeneous with a decreased area around the spiral wave rotation center. This heterogeneous region forms a functional anchor, resulting in diminished meandering of the spiral wave. Our findings suggest that slow, physiological, rate-dependent variations in [Na + ] i may play complex roles in cellular and tissue-level cardiac dynamics.

Multiscale Simulations of Dynamics of Ferroelectric Domains

NASA Astrophysics Data System (ADS)

Liu, Shi

Ferroelectrics with switchable polarization have many important technological applications, which heavily rely on the interactions between the polarization and external perturbations. Understanding the dynamical response of ferroelectric materials is crucial for the discovery and development of new design principles and engineering strategies for optimized and breakthrough applications of ferroelectrics. We developed a multiscale computational approach that combines methods at different length and time scales to elucidate the connection between local structures, domain dynamics, and macroscopic finite-temperature properties of ferroelectrics. We started from first-principles calculations of ferroelectrics to build a model interatomic potential, enabling large-scale molecular dynamics (MD) simulations. The atomistic insights of nucleation and growth at the domain wall obtained from MD were then incorporated into a continuum model within the framework of Landau-Ginzburg-Devonshire theory. This progressive theoretical framework allows for the first time an efficient and accurate estimation of macroscopic properties such as the coercive field for a broad range of ferroelectrics from first-principles. This multiscale approach has also been applied to explore the effect of dipolar defects on ferroelectric switching and to understand the origin of giant electro-strain coupling. ONR, NSF, Carnegie Institution for Science.

Slow [Na+]i dynamics impacts arrhythmogenesis and spiral wave reentry in cardiac myocyte ionic model

NASA Astrophysics Data System (ADS)

Krogh-Madsen, Trine; Christini, David J.

2017-09-01

Accumulation of intracellular Na+ is gaining recognition as an important regulator of cardiac myocyte electrophysiology. The intracellular Na+ concentration can be an important determinant of the cardiac action potential duration, can modulate the tissue-level conduction of excitation waves, and can alter vulnerability to arrhythmias. Mathematical models of cardiac electrophysiology often incorporate a dynamic intracellular Na+ concentration, which changes much more slowly than the remaining variables. We investigated the dependence of several arrhythmogenesis-related factors on [Na+]i in a mathematical model of the human atrial action potential. In cell simulations, we found that [Na+]i accumulation stabilizes the action potential duration to variations in several conductances and that the slow dynamics of [Na+]i impacts bifurcations to pro-arrhythmic afterdepolarizations, causing intermittency between different rhythms. In long-lasting tissue simulations of spiral wave reentry, [Na+]i becomes spatially heterogeneous with a decreased area around the spiral wave rotation center. This heterogeneous region forms a functional anchor, resulting in diminished meandering of the spiral wave. Our findings suggest that slow, physiological, rate-dependent variations in [Na+]i may play complex roles in cellular and tissue-level cardiac dynamics.

Cation solvation with quantum chemical effects modeled by a size-consistent multi-partitioning quantum mechanics/molecular mechanics method.

PubMed

Watanabe, Hiroshi C; Kubillus, Maximilian; Kubař, Tomáš; Stach, Robert; Mizaikoff, Boris; Ishikita, Hiroshi

2017-07-21

In the condensed phase, quantum chemical properties such as many-body effects and intermolecular charge fluctuations are critical determinants of the solvation structure and dynamics. Thus, a quantum mechanical (QM) molecular description is required for both solute and solvent to incorporate these properties. However, it is challenging to conduct molecular dynamics (MD) simulations for condensed systems of sufficient scale when adapting QM potentials. To overcome this problem, we recently developed the size-consistent multi-partitioning (SCMP) quantum mechanics/molecular mechanics (QM/MM) method and realized stable and accurate MD simulations, using the QM potential to a benchmark system. In the present study, as the first application of the SCMP method, we have investigated the structures and dynamics of Na + , K + , and Ca 2+ solutions based on nanosecond-scale sampling, a sampling 100-times longer than that of conventional QM-based samplings. Furthermore, we have evaluated two dynamic properties, the diffusion coefficient and difference spectra, with high statistical certainty. Furthermore the calculation of these properties has not previously been possible within the conventional QM/MM framework. Based on our analysis, we have quantitatively evaluated the quantum chemical solvation effects, which show distinct differences between the cations.

Inductive-dynamic magnetosphere-ionosphere coupling via MHD waves

NASA Astrophysics Data System (ADS)

Tu, Jiannan; Song, Paul; Vasyliūnas, Vytenis M.

2014-01-01

In the present study, we investigate magnetosphere-ionosphere/thermosphere (M-IT) coupling via MHD waves by numerically solving time-dependent continuity, momentum, and energy equations for ions and neutrals, together with Maxwell's equations (Ampère's and Faraday's laws) and with photochemistry included. This inductive-dynamic approach we use is fundamentally different from those in previous magnetosphere-ionosphere (M-I) coupling models: all MHD wave modes are retained, and energy and momentum exchange between waves and plasma are incorporated into the governing equations, allowing a self-consistent examination of dynamic M-I coupling. Simulations, using an implicit numerical scheme, of the 1-D ionosphere/thermosphere system responding to an imposed convection velocity at the top boundary are presented to show how magnetosphere and ionosphere are coupled through Alfvén waves during the transient stage when the IT system changes from one quasi steady state to another. Wave reflection from the low-altitude ionosphere plays an essential role, causing overshoots and oscillations of ionospheric perturbations, and the dynamical Hall effect is an inherent aspect of the M-I coupling. The simulations demonstrate that the ionosphere/thermosphere responds to magnetospheric driving forces as a damped oscillator.

The Virtual Brain Integrates Computational Modeling and Multimodal Neuroimaging

PubMed Central

Schirner, Michael; McIntosh, Anthony R.; Jirsa, Viktor K.

2013-01-01

Abstract Brain function is thought to emerge from the interactions among neuronal populations. Apart from traditional efforts to reproduce brain dynamics from the micro- to macroscopic scales, complementary approaches develop phenomenological models of lower complexity. Such macroscopic models typically generate only a few selected—ideally functionally relevant—aspects of the brain dynamics. Importantly, they often allow an understanding of the underlying mechanisms beyond computational reproduction. Adding detail to these models will widen their ability to reproduce a broader range of dynamic features of the brain. For instance, such models allow for the exploration of consequences of focal and distributed pathological changes in the system, enabling us to identify and develop approaches to counteract those unfavorable processes. Toward this end, The Virtual Brain (TVB) (www.thevirtualbrain.org), a neuroinformatics platform with a brain simulator that incorporates a range of neuronal models and dynamics at its core, has been developed. This integrated framework allows the model-based simulation, analysis, and inference of neurophysiological mechanisms over several brain scales that underlie the generation of macroscopic neuroimaging signals. In this article, we describe how TVB works, and we present the first proof of concept. PMID:23442172

Surface hopping with a manifold of electronic states. I. Incorporating surface-leaking to capture lifetimes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ouyang, Wenjun; Dou, Wenjie; Subotnik, Joseph E., E-mail: subotnik@sas.upenn.edu

2015-02-28

We investigate the incorporation of the surface-leaking (SL) algorithm into Tully’s fewest-switches surface hopping (FSSH) algorithm to simulate some electronic relaxation induced by an electronic bath in conjunction with some electronic transitions between discrete states. The resulting SL-FSSH algorithm is benchmarked against exact quantum scattering calculations for three one-dimensional model problems. The results show excellent agreement between SL-FSSH and exact quantum dynamics in the wide band limit, suggesting the potential for a SL-FSSH algorithm. Discrepancies and failures are investigated in detail to understand the factors that will limit the reliability of SL-FSSH, especially the wide band approximation. Considering the easinessmore » of implementation and the low computational cost, we expect this method to be useful in studying processes involving both a continuum of electronic states (where electronic dynamics are probabilistic) and processes involving only a few electronic states (where non-adiabatic processes cannot ignore short-time coherence)« less

Analysis of the Lenticular Jointed MARSIS Antenna Deployment

NASA Technical Reports Server (NTRS)

Mobrem, Mehran; Adams, Douglas S.

2006-01-01

This paper summarizes important milestones in a yearlong comprehensive effort which culminated in successful deployments of the MARSIS antenna booms in May and June of 2005. Experimentally measured straight section and hinge properties are incorporated into specialized modeling techniques that are used to simulate the boom lenticular joints. System level models are exercised to understand the boom deployment dynamics and spacecraft level implications. Discussion includes a comparison of ADAMS simulation results to measured flight data taken during the three boom deployments. Important parameters that govern lenticular joint behavior are outlined and a short summary of lessons learned and recommendations is included to better understand future applications of this technology.

Incorporating food web dynamics into ecological restoration: A modeling approach for river ecosystems

USGS Publications Warehouse

Bellmore, J. Ryan; Benjamin, Joseph R.; Newsom, Michael; Bountry, Jennifer A.; Dombroski, Daniel

2017-01-01

Restoration is frequently aimed at the recovery of target species, but also influences the larger food web in which these species participate. Effects of restoration on this broader network of organisms can influence target species both directly and indirectly via changes in energy flow through food webs. To help incorporate these complexities into river restoration planning we constructed a model that links river food web dynamics to in-stream physical habitat and riparian vegetation conditions. We present an application of the model to the Methow River, Washington (USA), a location of on-going restoration aimed at recovering salmon. Three restoration strategies were simulated: riparian vegetation restoration, nutrient augmentation via salmon carcass addition, and side-channel reconnection. We also added populations of nonnative aquatic snails and fish to the modeled food web to explore how changes in food web structure mediate responses to restoration. Simulations suggest that side-channel reconnection may be a better strategy than carcass addition and vegetation planting for improving conditions for salmon in this river segment. However, modeled responses were strongly sensitive to changes in the structure of the food web. The addition of nonnative snails and fish modified pathways of energy through the food web, which negated restoration improvements. This finding illustrates that forecasting responses to restoration may require accounting for the structure of food webs, and that changes in this structure—as might be expected with the spread of invasive species—could compromise restoration outcomes. Unlike habitat-based approaches to restoration assessment that focus on the direct effects of physical habitat conditions on single species of interest, our approach dynamically links the success of target organisms to the success of competitors, predators, and prey. By elucidating the direct and indirect pathways by which restoration affects target species, dynamic food web models can improve restoration planning by fostering a deeper understanding of system connectedness and dynamics.

A computational framework for testing arrhythmia marker sensitivities to model parameters in functionally calibrated populations of atrial cells

NASA Astrophysics Data System (ADS)

Vagos, Márcia R.; Arevalo, Hermenegild; de Oliveira, Bernardo Lino; Sundnes, Joakim; Maleckar, Mary M.

2017-09-01

Models of cardiac cell electrophysiology are complex non-linear systems which can be used to gain insight into mechanisms of cardiac dynamics in both healthy and pathological conditions. However, the complexity of cardiac models can make mechanistic insight difficult. Moreover, these are typically fitted to averaged experimental data which do not incorporate the variability in observations. Recently, building populations of models to incorporate inter- and intra-subject variability in simulations has been combined with sensitivity analysis (SA) to uncover novel ionic mechanisms and potentially clarify arrhythmogenic behaviors. We used the Koivumäki human atrial cell model to create two populations, representing normal Sinus Rhythm (nSR) and chronic Atrial Fibrillation (cAF), by varying 22 key model parameters. In each population, 14 biomarkers related to the action potential and dynamic restitution were extracted. Populations were calibrated based on distributions of biomarkers to obtain reasonable physiological behavior, and subjected to SA to quantify correlations between model parameters and pro-arrhythmia markers. The two populations showed distinct behaviors under steady state and dynamic pacing. The nSR population revealed greater variability, and more unstable dynamic restitution, as compared to the cAF population, suggesting that simulated cAF remodeling rendered cells more stable to parameter variation and rate adaptation. SA revealed that the biomarkers depended mainly on five ionic currents, with noted differences in sensitivities to these between nSR and cAF. Also, parameters could be selected to produce a model variant with no alternans and unaltered action potential morphology, highlighting that unstable dynamical behavior may be driven by specific cell parameter settings. These results ultimately suggest that arrhythmia maintenance in cAF may not be due to instability in cell membrane excitability, but rather due to tissue-level effects which promote initiation and maintenance of reentrant arrhythmia.

Sandia National Laboratories environmental fluid dynamics code. Marine Hydrokinetic Module User's Manual

DOE Office of Scientific and Technical Information (OSTI.GOV)

James, Scott Carlton; Roberts, Jesse D.

2014-03-01

This document describes the marine hydrokinetic (MHK) input file and subroutines for the Sandia National Laboratories Environmental Fluid Dynamics Code (SNL-EFDC), which is a combined hydrodynamic, sediment transport, and water quality model based on the Environmental Fluid Dynamics Code (EFDC) developed by John Hamrick [1], formerly sponsored by the U.S. Environmental Protection Agency, and now maintained by Tetra Tech, Inc. SNL-EFDC has been previously enhanced with the incorporation of the SEDZLJ sediment dynamics model developed by Ziegler, Lick, and Jones [2-4]. SNL-EFDC has also been upgraded to more accurately simulate algae growth with specific application to optimizing biomass in anmore » open-channel raceway for biofuels production [5]. A detailed description of the input file containing data describing the MHK device/array is provided, along with a description of the MHK FORTRAN routine. Both a theoretical description of the MHK dynamics as incorporated into SNL-EFDC and an explanation of the source code are provided. This user manual is meant to be used in conjunction with the original EFDC [6] and sediment dynamics SNL-EFDC manuals [7]. Through this document, the authors provide information for users who wish to model the effects of an MHK device (or array of devices) on a flow system with EFDC and who also seek a clear understanding of the source code, which is available from staff in the Water Power Technologies Department at Sandia National Laboratories, Albuquerque, New Mexico.« less

Shallow slip amplification and enhanced tsunami hazard unravelled by dynamic simulations of mega-thrust earthquakes

PubMed Central

Murphy, S.; Scala, A.; Herrero, A.; Lorito, S.; Festa, G.; Trasatti, E.; Tonini, R.; Romano, F.; Molinari, I.; Nielsen, S.

2016-01-01

The 2011 Tohoku earthquake produced an unexpected large amount of shallow slip greatly contributing to the ensuing tsunami. How frequent are such events? How can they be efficiently modelled for tsunami hazard? Stochastic slip models, which can be computed rapidly, are used to explore the natural slip variability; however, they generally do not deal specifically with shallow slip features. We study the systematic depth-dependence of slip along a thrust fault with a number of 2D dynamic simulations using stochastic shear stress distributions and a geometry based on the cross section of the Tohoku fault. We obtain a probability density for the slip distribution, which varies both with depth, earthquake size and whether the rupture breaks the surface. We propose a method to modify stochastic slip distributions according to this dynamically-derived probability distribution. This method may be efficiently applied to produce large numbers of heterogeneous slip distributions for probabilistic tsunami hazard analysis. Using numerous M9 earthquake scenarios, we demonstrate that incorporating the dynamically-derived probability distribution does enhance the conditional probability of exceedance of maximum estimated tsunami wave heights along the Japanese coast. This technique for integrating dynamic features in stochastic models can be extended to any subduction zone and faulting style. PMID:27725733

Exploring the A22-Bacterial Actin MreB Interaction through Molecular Dynamics Simulations.

PubMed

Awuni, Yaw; Jiang, Shimin; Robinson, Robert C; Mu, Yuguang

2016-09-22

MreB is an actin-like cytoskeleton protein that plays a vital role in the maintenance of the rod-shaped morphology of many bacteria. S-(3,4-Dichlorobenzyl) isothiourea (A22) is an antibiotic-like small molecule that perturbs the rod cell shape and has been suggested to inhibit MreB by targeting ATP hydrolysis. However, without the elucidation of the structure of the ATP-bound state of MreB in the presence of A22, the mechanism of A22 inhibition is still not clear. Here we apply conventional molecular dynamics simulations to explore the dynamics of the active site of MreB in complex with A22 and different nucleotides. We observe that hydrogen bonding between A22 and the catalytic Glu140 residue is not favored in the ATP-A22-bound state of MreB. Water dynamics analysis in the MreB active site reveals that in the presence of A22 water molecules are able to occupy positions suitable for ATP hydrolysis. Overall, our results are consistent with a mechanism in which A22 affects MreB polymerization/depolymerization dynamics in part through slowing phosphate release rather than by inhibiting ATP hydrolysis. These data can be incorporated in the design/development of the next generation of MreB inhibitors.

The Lyman-alpha signature of the first galaxies

NASA Astrophysics Data System (ADS)

Smith, Aaron

2018-01-01

Radiation from the first stars and galaxies initiated the dramatic phase transition marking an end to the cosmic dark ages. The emission and absorption signatures from the Lyman-alpha (Lyα) transition of neutral hydrogen have been indispensable in extending the observational frontier for high-redshift galaxies into the epoch of reionization. Lyα radiative transfer provides clues about the processes leading to Lyα escape from individual galaxies and the subsequent transmission through the intergalactic medium. Cosmological simulations incorporating Lyα radiative transfer enhance our understanding of fundamental physics by supplying the inferred spectra and feedback on the gas. In this talk, I will discuss the dynamical impact of Lyα radiation pressure on galaxy formation throughout cosmic reionization with the first fully coupled Lyα radiation-hydrodynamics simulations. Based on a suite of spherically symmetric models and high-resolution ab initio cosmological simulations we find that Lyα radiation pressure is dynamically important during the assembly of direct collapse black holes (DCBHs), which may be the seeds of the first supermassive black holes in the universe. Finally, I will discuss recent advances in Lyα modeling based on current state-of-the-art simulations and observational insights.

High-performance computational fluid dynamics: a custom-code approach

NASA Astrophysics Data System (ADS)

Fannon, James; Loiseau, Jean-Christophe; Valluri, Prashant; Bethune, Iain; Náraigh, Lennon Ó.

2016-07-01

We introduce a modified and simplified version of the pre-existing fully parallelized three-dimensional Navier-Stokes flow solver known as TPLS. We demonstrate how the simplified version can be used as a pedagogical tool for the study of computational fluid dynamics (CFDs) and parallel computing. TPLS is at its heart a two-phase flow solver, and uses calls to a range of external libraries to accelerate its performance. However, in the present context we narrow the focus of the study to basic hydrodynamics and parallel computing techniques, and the code is therefore simplified and modified to simulate pressure-driven single-phase flow in a channel, using only relatively simple Fortran 90 code with MPI parallelization, but no calls to any other external libraries. The modified code is analysed in order to both validate its accuracy and investigate its scalability up to 1000 CPU cores. Simulations are performed for several benchmark cases in pressure-driven channel flow, including a turbulent simulation, wherein the turbulence is incorporated via the large-eddy simulation technique. The work may be of use to advanced undergraduate and graduate students as an introductory study in CFDs, while also providing insight for those interested in more general aspects of high-performance computing.

Incorporating GIS data into an agent-based model to support planning policy making for the development of creative industries

NASA Astrophysics Data System (ADS)

Liu, Helin; Silva, Elisabete A.; Wang, Qian

2016-07-01

This paper presents an extension to the agent-based model "Creative Industries Development-Urban Spatial Structure Transformation" by incorporating GIS data. Three agent classes, creative firms, creative workers and urban government, are considered in the model, and the spatial environment represents a set of GIS data layers (i.e. road network, key housing areas, land use). With the goal to facilitate urban policy makers to draw up policies locally and optimise the land use assignment in order to support the development of creative industries, the improved model exhibited its capacity to assist the policy makers conducting experiments and simulating different policy scenarios to see the corresponding dynamics of the spatial distributions of creative firms and creative workers across time within a city/district. The spatiotemporal graphs and maps record the simulation results and can be used as a reference by the policy makers to adjust land use plans adaptively at different stages of the creative industries' development process.

Modeling Storm-Influenced Suspended Particulate Matter Flocculation Using a Tide-Wave-Combined Biomineral Model.

PubMed

Chen, Peihung; Yu, Jason C S; Fettweis, Michael

2018-03-01

  Flocculation of suspended particulate matter (SPM) in marine and estuarine environments is a complex process that is influenced by physical, biological, and chemical mechanisms. The flocculation model of Maggi (2009) was adapted to simulate flocculation under various weather conditions and during different seasons. The adaptation incorporated the effect of tide-wave-combined turbulence on floc dynamics. The model was validated using in situ measurements of floc size and SPM concentration from the southern North Sea during both calm and storm conditions. The results show that tide-wave-combined turbulence needs to be incorporated when simulating flocculation in a tide-wave-dominated environment. The observed seasonal variations in floc size (Fettweis et al., 2014) were reproduced using varying values for various floc strengths in different seasons. The results revealed that the biological effect on floc strength, which enhances aggregation, is stronger during summer, indicating that floc strength in the model should be varied seasonally.

Modelling and observing the role of wind in Anopheles population dynamics around a reservoir.

PubMed

Endo, Noriko; Eltahir, Elfatih A B

2018-01-25

Wind conditions, as well as other environmental conditions, are likely to influence malaria transmission through the behaviours of Anopheles mosquitoes, especially around water-resource reservoirs. Wind-induced waves in a reservoir impose mortality on aquatic-stage mosquitoes. Mosquitoes' host-seeking activity is also influenced by wind through dispersion of [Formula: see text]. However, no malaria transmission model exists to date that simulated those impacts of wind mechanistically. A modelling framework for simulating the three important effects of wind on the behaviours of mosquito is developed: attraction of adult mosquitoes through dispersion of [Formula: see text] ([Formula: see text] attraction), advection of adult mosquitoes (advection), and aquatic-stage mortality due to wind-induced surface waves (waves). The framework was incorporated in a mechanistic malaria transmission simulator, HYDREMATS. The performance of the extended simulator was compared with the observed population dynamics of the Anopheles mosquitoes at a village adjacent to the Koka Reservoir in Ethiopia. The observed population dynamics of the Anopheles mosquitoes were reproduced with some reasonable accuracy in HYDREMATS that includes the representation of the wind effects. HYDREMATS without the wind model failed to do so. Offshore wind explained the increase in Anopheles population that cannot be expected from other environmental conditions alone. Around large water bodies such as reservoirs, the role of wind in the dynamics of Anopheles population, hence in malaria transmission, can be significant. Modelling the impacts of wind on the behaviours of Anopheles mosquitoes aids in reproducing the seasonality of malaria transmission and in estimation of the risk of malaria around reservoirs.

Integrating remotely sensed land cover observations and a biogeochemical model for estimating forest ecosystem carbon dynamics

USGS Publications Warehouse

Liu, J.; Liu, S.; Loveland, Thomas R.; Tieszen, L.L.

2008-01-01

Land cover change is one of the key driving forces for ecosystem carbon (C) dynamics. We present an approach for using sequential remotely sensed land cover observations and a biogeochemical model to estimate contemporary and future ecosystem carbon trends. We applied the General Ensemble Biogeochemical Modelling System (GEMS) for the Laurentian Plains and Hills ecoregion in the northeastern United States for the period of 1975-2025. The land cover changes, especially forest stand-replacing events, were detected on 30 randomly located 10-km by 10-km sample blocks, and were assimilated by GEMS for biogeochemical simulations. In GEMS, each unique combination of major controlling variables (including land cover change history) forms a geo-referenced simulation unit. For a forest simulation unit, a Monte Carlo process is used to determine forest type, forest age, forest biomass, and soil C, based on the Forest Inventory and Analysis (FIA) data and the U.S. General Soil Map (STATSGO) data. Ensemble simulations are performed for each simulation unit to incorporate input data uncertainty. Results show that on average forests of the Laurentian Plains and Hills ecoregion have been sequestrating 4.2 Tg C (1 teragram = 1012 gram) per year, including 1.9 Tg C removed from the ecosystem as the consequences of land cover change. ?? 2008 Elsevier B.V.

Preliminary results from a four-working space, double-acting piston, Stirling engine controls model

NASA Technical Reports Server (NTRS)

Daniele, C. J.; Lorenzo, C. F.

1980-01-01

A four working space, double acting piston, Stirling engine simulation is being developed for controls studies. The development method is to construct two simulations, one for detailed fluid behavior, and a second model with simple fluid behaviour but containing the four working space aspects and engine inertias, validate these models separately, then upgrade the four working space model by incorporating the detailed fluid behaviour model for all four working spaces. The single working space (SWS) model contains the detailed fluid dynamics. It has seven control volumes in which continuity, energy, and pressure loss effects are simulated. Comparison of the SWS model with experimental data shows reasonable agreement in net power versus speed characteristics for various mean pressure levels in the working space. The four working space (FWS) model was built to observe the behaviour of the whole engine. The drive dynamics and vehicle inertia effects are simulated. To reduce calculation time, only three volumes are used in each working space and the gas temperature are fixed (no energy equation). Comparison of the FWS model predicted power with experimental data shows reasonable agreement. Since all four working spaces are simulated, the unique capabilities of the model are exercised to look at working fluid supply transients, short circuit transients, and piston ring leakage effects.

Endoluminal ultrasound applicator configurations utilizing deployable arrays, reflectors and lenses to augment and dynamically adjust treatment volume, gain, and depth

NASA Astrophysics Data System (ADS)

Adams, Matthew S.; Salgaonkar, Vasant A.; Sommer, Graham; Diederich, Chris J.

2017-02-01

Endoluminal high-intensity ultrasound offers spatially-precise thermal ablation of tissues adjacent to body lumens, but is constrained in treatment volume and penetration depth by the effective aperture of integrated transducers, which are limited in size to enable delivery through anatomical passages, endoscopic instrumentation, or laparoscopic ports. This study introduced and investigated three distinct endoluminal ultrasound applicator designs that can be delivered in a compact state then deployed or expanded at the target luminal site to increase the effective therapeutic aperture. The first design incorporated an array of planar transducers which could be unfolded at specific angles of convergence between the transducers. Two alternative designs consisted of fixed transducer sources surrounded by an expandable multicompartment balloon that contained acoustic reflector and dynamically-adjustable fluid lenses compartments. Parametric studies of acoustic output were performed across device design parameters via the rectangular radiator and secondary sources methods. Biothermal models were used to simulate resulting temperature distributions in three-dimensional heterogeneous tissue models. Simulations indicate that a deployable transducer array can increase volumetric coverage and penetration depth by 80% and 20%, respectively, while permitting more conformal thermal lesion shapes based on the degree of convergence between the transducers. The applicator designs incorporating reflector and fluid lenses demonstrated enhanced focal gain and penetration depth that increased with the diameter of the expanded reflector-lens balloon. Thermal simulations of assemblies with 12 mm compact profiles and 50 mm expanded balloon diameters demonstrated generation of localized thermal lesions at depths up to 10 cm in liver tissue.

Interactions of the anticancer drug tamoxifen with lipid membranes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Khadka, Nawal K.; Cheng, Xiaolin; Ho, Chian Sing

Interactions of the hydrophobic anticancer drug tamoxifen (TAM) with lipid model membranes were studied using calcein-encapsulated vesicle leakage, attenuated total reflection Fourier transform infrared (FTIR) spectroscopy, small-angle neutron scattering (SANS), atomic force microscopy (AFM) based force spectroscopy, and all-atom molecular dynamics (MD) simulations. The addition of TAM enhances membrane permeability, inducing calcein to translocate from the interior to the exterior of lipid vesicles. A large decrease in the FTIR absorption band’s magnitude was observed in the hydrocarbon chain region, suggesting suppressed bond vibrational dynamics. Bilayer thickening was determined from SANS data. Force spectroscopy measurements indicate that the lipid bilayer areamore » compressibility modulus KA is increased by a large amount after the incorporation of TAM. MD simulations show that TAM decreases the lipid area and increases chain order parameters. Moreover, orientational and positional analyses show that TAM exhibits a highly dynamic conformation within the lipid bilayer. Lastly, our detailed experimental and computational studies of TAM interacting with model lipid membranes shed new light on membrane modulation by TAM.« less

Effect of intrinsic magnetic field decrease on the low- to middle-latitude upper atmosphere dynamics simulated by GAIA

NASA Astrophysics Data System (ADS)

Tao, C.; Jin, H.; Shinagawa, H.; Fujiwara, H.; Miyoshi, Y.

2017-12-01

The effects of decreasing the intrinsic magnetic field on the upper atmospheric dynamics at low to middle latitudes are investigated using the Ground-to-topside model of Atmosphere and Ionosphere for Aeronomy (GAIA). GAIA incorporates a meteorological reanalysis data set at low altitudes (<30 km), which enables us to investigate the atmospheric response to various waves under dynamic and chemical interactions with the ionosphere. In this simulation experiment, we reduced the magnetic field strength to as low as 10% of the current value. The averaged neutral velocity, density, and temperature at low to middle latitudes at 300 km altitude show little change with the magnetic field variation, while the dynamo field, current density, and the ionospheric conductivities are modified significantly. The wind velocity and tidal wave amplitude in the thermosphere remain large owing to the small constraint on plasma motion for a small field. On the other hand, the superrotation feature at the dip equator is weakened by 20% for a 10% magnetic field because the increase in ion drag for the small magnetic field prevents the superrotation.

Effect of intrinsic magnetic field decrease on the low- to middle-latitude upper atmosphere dynamics simulated by GAIA

NASA Astrophysics Data System (ADS)

Tao, Chihiro; Jin, Hidekatsu; Shinagawa, Hiroyuki; Fujiwara, Hitoshi; Miyoshi, Yasunobu

2017-09-01

The effects of decreasing the intrinsic magnetic field on the upper atmospheric dynamics at low to middle latitudes are investigated using the Ground-to-topside model of Atmosphere and Ionosphere for Aeronomy (GAIA). GAIA incorporates a meteorological reanalysis data set at low altitudes (<30 km), which enables us to investigate the atmospheric response to various waves under dynamic and chemical interactions with the ionosphere. In this simulation experiment, we reduced the magnetic field strength to as low as 10% of the current value. The averaged neutral velocity, density, and temperature at low to middle latitudes at 300 km altitude show little change with the magnetic field variation, while the dynamo field, current density, and the ionospheric conductivities are modified significantly. The wind velocity and tidal wave amplitude in the thermosphere remain large owing to the small constraint on plasma motion for a small field. On the other hand, the superrotation feature at the dip equator is weakened by 20% for a 10% magnetic field because the increase in ion drag for the small magnetic field prevents the superrotation.

New method for distance-based close following safety indicator.

PubMed

Sharizli, A A; Rahizar, R; Karim, M R; Saifizul, A A

2015-01-01

The increase in the number of fatalities caused by road accidents involving heavy vehicles every year has raised the level of concern and awareness on road safety in developing countries like Malaysia. Changes in the vehicle dynamic characteristics such as gross vehicle weight, travel speed, and vehicle classification will affect a heavy vehicle's braking performance and its ability to stop safely in emergency situations. As such, the aim of this study is to establish a more realistic new distance-based safety indicator called the minimum safe distance gap (MSDG), which incorporates vehicle classification (VC), speed, and gross vehicle weight (GVW). Commercial multibody dynamics simulation software was used to generate braking distance data for various heavy vehicle classes under various loads and speeds. By applying nonlinear regression analysis to the simulation results, a mathematical expression of MSDG has been established. The results show that MSDG is dynamically changed according to GVW, VC, and speed. It is envisaged that this new distance-based safety indicator would provide a more realistic depiction of the real traffic situation for safety analysis.

Interactions of the anticancer drug tamoxifen with lipid membranes

DOE PAGES

Khadka, Nawal K.; Cheng, Xiaolin; Ho, Chian Sing; ...

2015-05-19

Interactions of the hydrophobic anticancer drug tamoxifen (TAM) with lipid model membranes were studied using calcein-encapsulated vesicle leakage, attenuated total reflection Fourier transform infrared (FTIR) spectroscopy, small-angle neutron scattering (SANS), atomic force microscopy (AFM) based force spectroscopy, and all-atom molecular dynamics (MD) simulations. The addition of TAM enhances membrane permeability, inducing calcein to translocate from the interior to the exterior of lipid vesicles. A large decrease in the FTIR absorption band’s magnitude was observed in the hydrocarbon chain region, suggesting suppressed bond vibrational dynamics. Bilayer thickening was determined from SANS data. Force spectroscopy measurements indicate that the lipid bilayer areamore » compressibility modulus KA is increased by a large amount after the incorporation of TAM. MD simulations show that TAM decreases the lipid area and increases chain order parameters. Moreover, orientational and positional analyses show that TAM exhibits a highly dynamic conformation within the lipid bilayer. Lastly, our detailed experimental and computational studies of TAM interacting with model lipid membranes shed new light on membrane modulation by TAM.« less

Multi-day activity scheduling reactions to planned activities and future events in a dynamic model of activity-travel behavior

NASA Astrophysics Data System (ADS)

Nijland, Linda; Arentze, Theo; Timmermans, Harry

2014-01-01

Modeling multi-day planning has received scarce attention in activity-based transport demand modeling so far. However, new dynamic activity-based approaches are being developed at the current moment. The frequency and inflexibility of planned activities and events in activity schedules of individuals indicate the importance of incorporating those pre-planned activities in the new generation of dynamic travel demand models. Elaborating and combining previous work on event-driven activity generation, the aim of this paper is to develop and illustrate an extension of a need-based model of activity generation that takes into account possible influences of pre-planned activities and events. This paper describes the theory and shows the results of simulations of the extension. The simulation was conducted for six different activities, and the parameter values used were consistent with an earlier estimation study. The results show that the model works well and that the influences of the parameters are consistent, logical, and have clear interpretations. These findings offer further evidence of face and construct validity to the suggested modeling approach.

Ab initio RNA folding by discrete molecular dynamics: From structure prediction to folding mechanisms

PubMed Central

Ding, Feng; Sharma, Shantanu; Chalasani, Poornima; Demidov, Vadim V.; Broude, Natalia E.; Dokholyan, Nikolay V.

2008-01-01

RNA molecules with novel functions have revived interest in the accurate prediction of RNA three-dimensional (3D) structure and folding dynamics. However, existing methods are inefficient in automated 3D structure prediction. Here, we report a robust computational approach for rapid folding of RNA molecules. We develop a simplified RNA model for discrete molecular dynamics (DMD) simulations, incorporating base-pairing and base-stacking interactions. We demonstrate correct folding of 150 structurally diverse RNA sequences. The majority of DMD-predicted 3D structures have <4 Å deviations from experimental structures. The secondary structures corresponding to the predicted 3D structures consist of 94% native base-pair interactions. Folding thermodynamics and kinetics of tRNAPhe, pseudoknots, and mRNA fragments in DMD simulations are in agreement with previous experimental findings. Folding of RNA molecules features transient, non-native conformations, suggesting non-hierarchical RNA folding. Our method allows rapid conformational sampling of RNA folding, with computational time increasing linearly with RNA length. We envision this approach as a promising tool for RNA structural and functional analyses. PMID:18456842

Development of reactive force fields using ab initio molecular dynamics simulation minimally biased to experimental data

NASA Astrophysics Data System (ADS)

Chen, Chen; Arntsen, Christopher; Voth, Gregory A.

2017-10-01

Incorporation of quantum mechanical electronic structure data is necessary to properly capture the physics of many chemical processes. Proton hopping in water, which involves rearrangement of chemical and hydrogen bonds, is one such example of an inherently quantum mechanical process. Standard ab initio molecular dynamics (AIMD) methods, however, do not yet accurately predict the structure of water and are therefore less than optimal for developing force fields. We have instead utilized a recently developed method which minimally biases AIMD simulations to match limited experimental data to develop novel multiscale reactive molecular dynamics (MS-RMD) force fields by using relative entropy minimization. In this paper, we present two new MS-RMD models using such a parameterization: one which employs water with harmonic internal vibrations and another which uses anharmonic water. We show that the newly developed MS-RMD models very closely reproduce the solvation structure of the hydrated excess proton in the target AIMD data. We also find that the use of anharmonic water increases proton hopping, thereby increasing the proton diffusion constant.

Energetic fluctuations in amorphous semiconducting polymers: Impact on charge-carrier mobility

NASA Astrophysics Data System (ADS)

Gali, Sai Manoj; D'Avino, Gabriele; Aurel, Philippe; Han, Guangchao; Yi, Yuanping; Papadopoulos, Theodoros A.; Coropceanu, Veaceslav; Brédas, Jean-Luc; Hadziioannou, Georges; Zannoni, Claudio; Muccioli, Luca

2017-10-01

We present a computational approach to model hole transport in an amorphous semiconducting fluorene-triphenylamine copolymer (TFB), which is based on the combination of molecular dynamics to predict the morphology of the oligomeric system and Kinetic Monte Carlo (KMC), parameterized with quantum chemistry calculations, to simulate hole transport. Carrying out a systematic comparison with available experimental results, we discuss the role that different transport parameters play in the KMC simulation and in particular the dynamic nature of positional and energetic disorder on the temperature and electric field dependence of charge mobility. It emerges that a semi-quantitative agreement with experiments is found only when the dynamic nature of the disorder is taken into account. This study establishes a clear link between microscopic quantities and macroscopic hole mobility for TFB and provides substantial evidence of the importance of incorporating fluctuations, at the molecular level, to obtain results that are in good agreement with temperature and electric field-dependent experimental mobilities. Our work makes a step forward towards the application of nanoscale theoretical schemes as a tool for predictive material screening.

Improved computational fluid dynamic simulations of blood flow in membrane oxygenators from X-ray imaging.

PubMed

Jones, Cameron C; McDonough, James M; Capasso, Patrizio; Wang, Dongfang; Rosenstein, Kyle S; Zwischenberger, Joseph B

2013-10-01

Computational fluid dynamics (CFD) is a useful tool in characterizing artificial lung designs by providing predictions of device performance through analyses of pressure distribution, perfusion dynamics, and gas transport properties. Validation of numerical results in membrane oxygenators has been predominantly based on experimental pressure measurements with little emphasis placed on confirmation of the velocity fields due to opacity of the fiber membrane and limitations of optical velocimetric methods. Biplane X-ray digital subtraction angiography was used to visualize flow of a blood analogue through a commercial membrane oxygenator at 1-4.5 L/min. Permeability and inertial coefficients of the Ergun equation were experimentally determined to be 180 and 2.4, respectively. Numerical simulations treating the fiber bundle as a single momentum sink according to the Ergun equation accurately predicted pressure losses across the fiber membrane, but significantly underestimated velocity magnitudes in the fiber bundle. A scaling constant was incorporated into the numerical porosity and reduced the average difference between experimental and numerical values in the porous media regions from 44 ± 4% to 6 ± 5%.

Simulating the Interactions Among Land Use, Transportation ...

EPA Pesticide Factsheets

In most transportation studies, computer models that forecast travel behavior statistics for a future year use static projections of the spatial distribution of future population and employment growth as inputs. As a result, they are unable to account for the temporally dynamic and non-linear interactions among transportation, land use, and socioeconomic systems. System dynamics (SD) provides a common framework for modeling the complex interactions among transportation and other related systems. This study uses a SD model to simulate the cascading impacts of a proposed light rail transit (LRT) system in central North Carolina, USA. The Durham-Orange Light Rail Project (D-O LRP) SD model incorporates relationships among the land use, transportation, and economy sectors to simulate the complex feedbacks that give rise to the travel behavior changes forecasted by the region’s transportation model. This paper demonstrates the sensitivity of changes in travel behavior to the proposed LRT system and the assumptions that went into the transportation modeling, and compares those results to the impacts of an alternative fare-free transit system. SD models such as the D-O LRP SD model can complement transportation studies by providing valuable insight into the interdependent community systems that collectively contribute to travel behavior changes. Presented at the 35th International Conference of the System Dynamics Society in Cambridge, MA, July 18th, 2017

The exotic remnants of compact object binary mergers

NASA Astrophysics Data System (ADS)

Duez, Matthew

2017-01-01

The collision and merger of a neutron star with a black hole or another neutron star is a strong source of gravitational waves and a promising setup for the creation of bright infrared (kilonova) and gamma ray (gamma ray burst) transients. These violent events can be modeled by numerical simulations incorporating general relativity, fluid dynamics, and nuclear physics. In this talk, I will explain the findings of some of these simulations. Depending on the properties of the binary, the merger leaves a black hole, a black hole accreting matter from a torus at an incredible rate, or a massive spinning neutron star. The latter two cases are characterized by the importance of differential rotation, magnetohydrodynamic processes, and neutrino radiation. To understand these systems, I will focus on what we know of their dynamical and thermal equilibrium structure, what we know of the dynamical instabilities to which they might be prone, and what we can tentatively say about their subsequent secular evolution from outflow, magnetic, radiative, and other effects. Computer simulations are becoming ever more impressive but remain unequal to the problem at hand, so I will address the challenges still posed by small-scale magnetohydrodynamic effects and by radiation transport. The author is a member of the SXS Collaboration and acknowledges support from NSF.

Modeling the Population Dynamics of Antibiotic-Resistant Bacteria:. AN Agent-Based Approach

NASA Astrophysics Data System (ADS)

Murphy, James T.; Walshe, Ray; Devocelle, Marc

The response of bacterial populations to antibiotic treatment is often a function of a diverse range of interacting factors. In order to develop strategies to minimize the spread of antibiotic resistance in pathogenic bacteria, a sound theoretical understanding of the systems of interactions taking place within a colony must be developed. The agent-based approach to modeling bacterial populations is a useful tool for relating data obtained at the molecular and cellular level with the overall population dynamics. Here we demonstrate an agent-based model, called Micro-Gen, which has been developed to simulate the growth and development of bacterial colonies in culture. The model also incorporates biochemical rules and parameters describing the kinetic interactions of bacterial cells with antibiotic molecules. Simulations were carried out to replicate the development of methicillin-resistant S. aureus (MRSA) colonies growing in the presence of antibiotics. The model was explored to see how the properties of the system emerge from the interactions of the individual bacterial agents in order to achieve a better mechanistic understanding of the population dynamics taking place. Micro-Gen provides a good theoretical framework for investigating the effects of local environmental conditions and cellular properties on the response of bacterial populations to antibiotic exposure in the context of a simulated environment.

The pivotal role of angiogenesis in a multi-scale modeling of tumor growth exhibiting the avascular and vascular phases.

PubMed

Salavati, Hooman; Soltani, M; Amanpour, Saeid

2018-05-06

The mechanisms involved in tumor growth mainly occur at the microenvironment, where the interactions between the intracellular, intercellular and extracellular scales mediate the dynamics of tumor. In this work, we present a multi-scale model of solid tumor dynamics to simulate the avascular and vascular growth as well as tumor-induced angiogenesis. The extracellular and intercellular scales are modeled using partial differential equations and cellular Potts model, respectively. Also, few biochemical and biophysical rules control the dynamics of intracellular level. On the other hand, the growth of melanoma tumors is modeled in an animal in-vivo study to evaluate the simulation. The simulation shows that the model successfully reproduces a completed image of processes involved in tumor growth such as avascular and vascular growth as well as angiogenesis. The model incorporates the phenotypes of cancerous cells including proliferating, quiescent and necrotic cells, as well as endothelial cells during angiogenesis. The results clearly demonstrate the pivotal effect of angiogenesis on the progression of cancerous cells. Also, the model exhibits important events in tumor-induced angiogenesis like anastomosis. Moreover, the computational trend of tumor growth closely follows the observations in the experimental study. Copyright © 2018 Elsevier Inc. All rights reserved.

MR-guided dynamic PET reconstruction with the kernel method and spectral temporal basis functions

NASA Astrophysics Data System (ADS)

Novosad, Philip; Reader, Andrew J.

2016-06-01

Recent advances in dynamic positron emission tomography (PET) reconstruction have demonstrated that it is possible to achieve markedly improved end-point kinetic parameter maps by incorporating a temporal model of the radiotracer directly into the reconstruction algorithm. In this work we have developed a highly constrained, fully dynamic PET reconstruction algorithm incorporating both spectral analysis temporal basis functions and spatial basis functions derived from the kernel method applied to a co-registered T1-weighted magnetic resonance (MR) image. The dynamic PET image is modelled as a linear combination of spatial and temporal basis functions, and a maximum likelihood estimate for the coefficients can be found using the expectation-maximization (EM) algorithm. Following reconstruction, kinetic fitting using any temporal model of interest can be applied. Based on a BrainWeb T1-weighted MR phantom, we performed a realistic dynamic [18F]FDG simulation study with two noise levels, and investigated the quantitative performance of the proposed reconstruction algorithm, comparing it with reconstructions incorporating either spectral analysis temporal basis functions alone or kernel spatial basis functions alone, as well as with conventional frame-independent reconstruction. Compared to the other reconstruction algorithms, the proposed algorithm achieved superior performance, offering a decrease in spatially averaged pixel-level root-mean-square-error on post-reconstruction kinetic parametric maps in the grey/white matter, as well as in the tumours when they were present on the co-registered MR image. When the tumours were not visible in the MR image, reconstruction with the proposed algorithm performed similarly to reconstruction with spectral temporal basis functions and was superior to both conventional frame-independent reconstruction and frame-independent reconstruction with kernel spatial basis functions. Furthermore, we demonstrate that a joint spectral/kernel model can also be used for effective post-reconstruction denoising, through the use of an EM-like image-space algorithm. Finally, we applied the proposed algorithm to reconstruction of real high-resolution dynamic [11C]SCH23390 data, showing promising results.

MR-guided dynamic PET reconstruction with the kernel method and spectral temporal basis functions.

PubMed

Novosad, Philip; Reader, Andrew J

2016-06-21

Recent advances in dynamic positron emission tomography (PET) reconstruction have demonstrated that it is possible to achieve markedly improved end-point kinetic parameter maps by incorporating a temporal model of the radiotracer directly into the reconstruction algorithm. In this work we have developed a highly constrained, fully dynamic PET reconstruction algorithm incorporating both spectral analysis temporal basis functions and spatial basis functions derived from the kernel method applied to a co-registered T1-weighted magnetic resonance (MR) image. The dynamic PET image is modelled as a linear combination of spatial and temporal basis functions, and a maximum likelihood estimate for the coefficients can be found using the expectation-maximization (EM) algorithm. Following reconstruction, kinetic fitting using any temporal model of interest can be applied. Based on a BrainWeb T1-weighted MR phantom, we performed a realistic dynamic [(18)F]FDG simulation study with two noise levels, and investigated the quantitative performance of the proposed reconstruction algorithm, comparing it with reconstructions incorporating either spectral analysis temporal basis functions alone or kernel spatial basis functions alone, as well as with conventional frame-independent reconstruction. Compared to the other reconstruction algorithms, the proposed algorithm achieved superior performance, offering a decrease in spatially averaged pixel-level root-mean-square-error on post-reconstruction kinetic parametric maps in the grey/white matter, as well as in the tumours when they were present on the co-registered MR image. When the tumours were not visible in the MR image, reconstruction with the proposed algorithm performed similarly to reconstruction with spectral temporal basis functions and was superior to both conventional frame-independent reconstruction and frame-independent reconstruction with kernel spatial basis functions. Furthermore, we demonstrate that a joint spectral/kernel model can also be used for effective post-reconstruction denoising, through the use of an EM-like image-space algorithm. Finally, we applied the proposed algorithm to reconstruction of real high-resolution dynamic [(11)C]SCH23390 data, showing promising results.

Experimental and analytical studies of advanced air cushion landing systems

NASA Technical Reports Server (NTRS)

Lee, E. G. S.; Boghani, A. B.; Captain, K. M.; Rutishauser, H. J.; Farley, H. L.; Fish, R. B.; Jeffcoat, R. L.

1981-01-01

Several concepts are developed for air cushion landing systems (ACLS) which have the potential for improving performance characteristics (roll stiffness, heave damping, and trunk flutter), and reducing fabrication cost and complexity. After an initial screening, the following five concepts were evaluated in detail: damped trunk, filled trunk, compartmented trunk, segmented trunk, and roll feedback control. The evaluation was based on tests performed on scale models. An ACLS dynamic simulation developed earlier is updated so that it can be used to predict the performance of full-scale ACLS incorporating these refinements. The simulation was validated through scale-model tests. A full-scale ACLS based on the segmented trunk concept was fabricated and installed on the NASA ACLS test vehicle, where it is used to support advanced system development. A geometrically-scaled model (one third full scale) of the NASA test vehicle was fabricated and tested. This model, evaluated by means of a series of static and dynamic tests, is used to investigate scaling relationships between reduced and full-scale models. The analytical model developed earlier is applied to simulate both the one third scale and the full scale response.

A multilayered sharp interface model of coupled freshwater and saltwater flow in coastal systems: Model development and application

USGS Publications Warehouse

Essaid, Hedeff I.

1990-01-01

A quasi three-dimensional, finite difference model, that simulates freshwater and saltwater flow separated by a sharp interface, has been developed to study layered coastal aquifer systems. The model allows for regional simulation of coastal groundwater conditions, including the effects of saltwater dynamics on the freshwater system. Vertically integrated freshwater and saltwater flow equations incorporating the interface boundary condition are solved within each aquifer. Leakage through confining layers is calculated by Darcy's law, accounting for density differences across the layer. The locations of the interface tip and toe, within grid blocks, are tracked by linearly extrapolating the position of the interface. The model has been verified using available analytical solutions and experimental results. Application of the model to the Soquel-Aptos basin, Santa Cruz County, California, illustrates the use of the quasi three-dimensional, sharp interface approach for the examination of freshwater-saltwater dynamics in regional systems. Simulation suggests that the interface, today, is still responding to long-term Pleistocene sea level fluctuations and has not achieved equilibrium with present day sea level conditions.

Simulation of Shear and Bending Cracking in RC Beam: Material Model and its Application to Impact

NASA Astrophysics Data System (ADS)

Mokhatar, S. N.; Sonoda, Y.; Zuki, S. S. M.; Kamarudin, A. F.; Noh, M. S. Md

2018-04-01

This paper presents a simple and reliable non-linear numerical analysis incorporated with fully Lagrangian method namely Smoothed Particle Hydrodynamics (SPH) to predict the impact response of the reinforced concrete (RC) beam under impact loading. The analysis includes the simulation of the effects of high mass low-velocity impact load falling on beam structures. Three basic ideas to present the localized failure of structural elements are: (1) the accurate strength of concrete and steel reinforcement during the short period (dynamic), Dynamic Increase Factor (DIF) has been employed for the effect of strain rate on the compression and tensile strength (2) linear pressure-sensitive yield criteria (Drucker-Prager type) with a new volume dependent Plane-Cap (PC) hardening in the pre-peak regime is assumed for the concrete, meanwhile, shear-strain energy criterion (Von-Mises) is applied to steel reinforcement (3) two kinds of constitutive equation are introduced to simulate the crushing and bending cracking of the beam elements. Then, these numerical analysis results were compared with the experimental test results.

Dynamic simulation of 10 kW Brayton cryocooler for HTS cable

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chang, Ho-Myung; Park, Chan Woo; Yang, Hyung Suk

2014-01-29

Dynamic simulation of a Brayton cryocooler is presented as a partial effort of a Korean governmental project to develop 1∼3 km HTS cable systems at transmission level in Jeju Island. Thermodynamic design of a 10 kW Brayton cryocooler was completed, and a prototype construction is underway with a basis of steady-state operation. This study is the next step to investigate the transient behavior of cryocooler for two purposes. The first is to simulate and design the cool-down process after scheduled or unscheduled stoppage. The second is to predict the transient behavior following the variation of external conditions such as cryogenicmore » load or outdoor temperature. The detailed specifications of key components, including plate-fin heat exchangers and cryogenic turbo-expanders are incorporated into a commercial software (Aspen HYSYS) to estimate the temporal change of temperature and flow rate over the cryocooler. An initial cool-down scenario and some examples on daily variation of cryocooler are presented and discussed, aiming at stable control schemes of a long cable system.« less

Applications of computational fluid dynamics (CFD) in the modelling and design of ventilation systems in the agricultural industry: a review.

PubMed

Norton, Tomás; Sun, Da-Wen; Grant, Jim; Fallon, Richard; Dodd, Vincent

2007-09-01

The application of computational fluid dynamics (CFD) in the agricultural industry is becoming ever more important. Over the years, the versatility, accuracy and user-friendliness offered by CFD has led to its increased take-up by the agricultural engineering community. Now CFD is regularly employed to solve environmental problems of greenhouses and animal production facilities. However, due to a combination of increased computer efficacy and advanced numerical techniques, the realism of these simulations has only been enhanced in recent years. This study provides a state-of-the-art review of CFD, its current applications in the design of ventilation systems for agricultural production systems, and the outstanding challenging issues that confront CFD modellers. The current status of greenhouse CFD modelling was found to be at a higher standard than that of animal housing, owing to the incorporation of user-defined routines that simulate crop biological responses as a function of local environmental conditions. Nevertheless, the most recent animal housing simulations have addressed this issue and in turn have become more physically realistic.

Post-processing interstitialcy diffusion from molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Bhardwaj, U.; Bukkuru, S.; Warrier, M.

2016-01-01

An algorithm to rigorously trace the interstitialcy diffusion trajectory in crystals is developed. The algorithm incorporates unsupervised learning and graph optimization which obviate the need to input extra domain specific information depending on crystal or temperature of the simulation. The algorithm is implemented in a flexible framework as a post-processor to molecular dynamics (MD) simulations. We describe in detail the reduction of interstitialcy diffusion into known computational problems of unsupervised clustering and graph optimization. We also discuss the steps, computational efficiency and key components of the algorithm. Using the algorithm, thermal interstitialcy diffusion from low to near-melting point temperatures is studied. We encapsulate the algorithms in a modular framework with functionality to calculate diffusion coefficients, migration energies and other trajectory properties. The study validates the algorithm by establishing the conformity of output parameters with experimental values and provides detailed insights for the interstitialcy diffusion mechanism. The algorithm along with the help of supporting visualizations and analysis gives convincing details and a new approach to quantifying diffusion jumps, jump-lengths, time between jumps and to identify interstitials from lattice atoms.

Molecular dynamics study of mechanical properties of carbon nanotube reinforced aluminum composites

NASA Astrophysics Data System (ADS)

Srivastava, Ashish Kumar; Mokhalingam, A.; Singh, Akhileshwar; Kumar, Dinesh

2016-05-01

Atomistic simulations were conducted to estimate the effect of the carbon nanotube (CNT) reinforcement on the mechanical behavior of CNT-reinforced aluminum (Al) nanocomposite. The periodic system of CNT-Al nanocomposite was built and simulated using molecular dynamics (MD) software LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator). The mechanical properties of the nanocomposite were investigated by the application of uniaxial load on one end of the representative volume element (RVE) and fixing the other end. The interactions between the atoms of Al were modeled using embedded atom method (EAM) potentials, whereas Adaptive Intermolecular Reactive Empirical Bond Order (AIREBO) potential was used for the interactions among carbon atoms and these pair potentials are coupled with the Lennard-Jones (LJ) potential. The results show that the incorporation of CNT into the Al matrix can increase the Young's modulus of the nanocomposite substantially. In the present case, i.e. for approximately 9 with % reinforcement of CNT can increase the axial Young's modulus of the Al matrix up to 77 % as compared to pure Al.

Post-processing interstitialcy diffusion from molecular dynamics simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bhardwaj, U., E-mail: haptork@gmail.com; Bukkuru, S.; Warrier, M.

2016-01-15

An algorithm to rigorously trace the interstitialcy diffusion trajectory in crystals is developed. The algorithm incorporates unsupervised learning and graph optimization which obviate the need to input extra domain specific information depending on crystal or temperature of the simulation. The algorithm is implemented in a flexible framework as a post-processor to molecular dynamics (MD) simulations. We describe in detail the reduction of interstitialcy diffusion into known computational problems of unsupervised clustering and graph optimization. We also discuss the steps, computational efficiency and key components of the algorithm. Using the algorithm, thermal interstitialcy diffusion from low to near-melting point temperatures ismore » studied. We encapsulate the algorithms in a modular framework with functionality to calculate diffusion coefficients, migration energies and other trajectory properties. The study validates the algorithm by establishing the conformity of output parameters with experimental values and provides detailed insights for the interstitialcy diffusion mechanism. The algorithm along with the help of supporting visualizations and analysis gives convincing details and a new approach to quantifying diffusion jumps, jump-lengths, time between jumps and to identify interstitials from lattice atoms. -- Graphical abstract:.« less

Developing a Novel Parameter Estimation Method for Agent-Based Model in Immune System Simulation under the Framework of History Matching: A Case Study on Influenza A Virus Infection

PubMed Central

Li, Tingting; Cheng, Zhengguo; Zhang, Le

2017-01-01

Since they can provide a natural and flexible description of nonlinear dynamic behavior of complex system, Agent-based models (ABM) have been commonly used for immune system simulation. However, it is crucial for ABM to obtain an appropriate estimation for the key parameters of the model by incorporating experimental data. In this paper, a systematic procedure for immune system simulation by integrating the ABM and regression method under the framework of history matching is developed. A novel parameter estimation method by incorporating the experiment data for the simulator ABM during the procedure is proposed. First, we employ ABM as simulator to simulate the immune system. Then, the dimension-reduced type generalized additive model (GAM) is employed to train a statistical regression model by using the input and output data of ABM and play a role as an emulator during history matching. Next, we reduce the input space of parameters by introducing an implausible measure to discard the implausible input values. At last, the estimation of model parameters is obtained using the particle swarm optimization algorithm (PSO) by fitting the experiment data among the non-implausible input values. The real Influeza A Virus (IAV) data set is employed to demonstrate the performance of our proposed method, and the results show that the proposed method not only has good fitting and predicting accuracy, but it also owns favorable computational efficiency. PMID:29194393

Developing a Novel Parameter Estimation Method for Agent-Based Model in Immune System Simulation under the Framework of History Matching: A Case Study on Influenza A Virus Infection.

PubMed

Li, Tingting; Cheng, Zhengguo; Zhang, Le

2017-12-01

Since they can provide a natural and flexible description of nonlinear dynamic behavior of complex system, Agent-based models (ABM) have been commonly used for immune system simulation. However, it is crucial for ABM to obtain an appropriate estimation for the key parameters of the model by incorporating experimental data. In this paper, a systematic procedure for immune system simulation by integrating the ABM and regression method under the framework of history matching is developed. A novel parameter estimation method by incorporating the experiment data for the simulator ABM during the procedure is proposed. First, we employ ABM as simulator to simulate the immune system. Then, the dimension-reduced type generalized additive model (GAM) is employed to train a statistical regression model by using the input and output data of ABM and play a role as an emulator during history matching. Next, we reduce the input space of parameters by introducing an implausible measure to discard the implausible input values. At last, the estimation of model parameters is obtained using the particle swarm optimization algorithm (PSO) by fitting the experiment data among the non-implausible input values. The real Influeza A Virus (IAV) data set is employed to demonstrate the performance of our proposed method, and the results show that the proposed method not only has good fitting and predicting accuracy, but it also owns favorable computational efficiency.

Dynamic clustering scheme based on the coordination of management and control in multi-layer and multi-region intelligent optical network

NASA Astrophysics Data System (ADS)

Niu, Xiaoliang; Yuan, Fen; Huang, Shanguo; Guo, Bingli; Gu, Wanyi

2011-12-01

A Dynamic clustering scheme based on coordination of management and control is proposed to reduce network congestion rate and improve the blocking performance of hierarchical routing in Multi-layer and Multi-region intelligent optical network. Its implement relies on mobile agent (MA) technology, which has the advantages of efficiency, flexibility, functional and scalability. The paper's major contribution is to adjust dynamically domain when the performance of working network isn't in ideal status. And the incorporation of centralized NMS and distributed MA control technology migrate computing process to control plane node which releases the burden of NMS and improves process efficiently. Experiments are conducted on Multi-layer and multi-region Simulation Platform for Optical Network (MSPON) to assess the performance of the scheme.

Full cell simulation and the evaluation of the buffer system on air-cathode microbial fuel cell

NASA Astrophysics Data System (ADS)

Ou, Shiqi; Kashima, Hiroyuki; Aaron, Douglas S.; Regan, John M.; Mench, Matthew M.

2017-04-01

This paper presents a computational model of a single chamber, air-cathode MFC. The model considers losses due to mass transport, as well as biological and electrochemical reactions, in both the anode and cathode half-cells. Computational fluid dynamics and Monod-Nernst analysis are incorporated into the reactions for the anode biofilm and cathode Pt catalyst and biofilm. The integrated model provides a macro-perspective of the interrelation between the anode and cathode during power production, while incorporating microscale contributions of mass transport within the anode and cathode layers. Model considerations include the effects of pH (H+/OH- transport) and electric field-driven migration on concentration overpotential, effects of various buffers and various amounts of buffer on the pH in the whole reactor, and overall impacts on the power output of the MFC. The simulation results fit the experimental polarization and power density curves well. Further, this model provides insight regarding mass transport at varying current density regimes and quantitative delineation of overpotentials at the anode and cathode. Overall, this comprehensive simulation is designed to accurately predict MFC performance based on fundamental fluid and kinetic relations and guide optimization of the MFC system.

Real-Time Interactive Tree Animation.

PubMed

Quigley, Ed; Yu, Yue; Huang, Jingwei; Lin, Winnie; Fedkiw, Ronald

2018-05-01

We present a novel method for posing and animating botanical tree models interactively in real time. Unlike other state of the art methods which tend to produce trees that are overly flexible, bending and deforming as if they were underwater plants, our approach allows for arbitrarily high stiffness while still maintaining real-time frame rates without spurious artifacts, even on quite large trees with over ten thousand branches. This is accomplished by using an articulated rigid body model with as-stiff-as-desired rotational springs in conjunction with our newly proposed simulation technique, which is motivated both by position based dynamics and the typical algorithms for articulated rigid bodies. The efficiency of our algorithm allows us to pose and animate trees with millions of branches or alternatively simulate a small forest comprised of many highly detailed trees. Even using only a single CPU core, we can simulate ten thousand branches in real time while still maintaining quite crisp user interactivity. This has allowed us to incorporate our framework into a commodity game engine to run interactively even on a low-budget tablet. We show that our method is amenable to the incorporation of a large variety of desirable effects such as wind, leaves, fictitious forces, collisions, fracture, etc.

Using simulation to aid trial design: Ring-vaccination trials.

PubMed

Hitchings, Matt David Thomas; Grais, Rebecca Freeman; Lipsitch, Marc

2017-03-01

The 2014-6 West African Ebola epidemic highlights the need for rigorous, rapid clinical trial methods for vaccines. A challenge for trial design is making sample size calculations based on incidence within the trial, total vaccine effect, and intracluster correlation, when these parameters are uncertain in the presence of indirect effects of vaccination. We present a stochastic, compartmental model for a ring vaccination trial. After identification of an index case, a ring of contacts is recruited and either vaccinated immediately or after 21 days. The primary outcome of the trial is total vaccine effect, counting cases only from a pre-specified window in which the immediate arm is assumed to be fully protected and the delayed arm is not protected. Simulation results are used to calculate necessary sample size and estimated vaccine effect. Under baseline assumptions about vaccine properties, monthly incidence in unvaccinated rings and trial design, a standard sample-size calculation neglecting dynamic effects estimated that 7,100 participants would be needed to achieve 80% power to detect a difference in attack rate between arms, while incorporating dynamic considerations in the model increased the estimate to 8,900. This approach replaces assumptions about parameters at the ring level with assumptions about disease dynamics and vaccine characteristics at the individual level, so within this framework we were able to describe the sensitivity of the trial power and estimated effect to various parameters. We found that both of these quantities are sensitive to properties of the vaccine, to setting-specific parameters over which investigators have little control, and to parameters that are determined by the study design. Incorporating simulation into the trial design process can improve robustness of sample size calculations. For this specific trial design, vaccine effectiveness depends on properties of the ring vaccination design and on the measurement window, as well as the epidemiologic setting.

Stochastic and Deterministic Approaches to Gas-grain Modeling of Interstellar Sources

NASA Astrophysics Data System (ADS)

Vasyunin, Anton; Herbst, Eric; Caselli, Paola

During the last decade, our understanding of the chemistry on surfaces of interstellar grains has been significantly enchanced. Extensive laboratory studies have revealed complex structure and dynamics in interstellar ice analogues, thus making our knowledge much more detailed. In addition, the first qualitative investigations of new processes were made, such as non-thermal chemical desorption of species from dust grains into the gas. Not surprisingly, the rapid growth of knowledge about the physics and chemistry of interstellar ices led to the development of a new generation of astrochemical models. The models are typically characterized by more detailed treatments of the ice physics and chemistry than previously. The utilized numerical approaches vary greatly from microscopic models, in which every single molecule is traced, to ``mean field'' macroscopic models, which simulate the evolution of averaged characteristics of interstellar ices, such as overall bulk composition. While microscopic models based on a stochastic Monte Carlo approach are potentially able to simulate the evolution of interstellar ices with an account of most subtle effects found in a laboratory, their use is often impractical due to limited knowledge about star-forming regions and huge computational demands. On the other hand, deterministic macroscopic models that often utilize kinetic rate equations are computationally efficient but experience difficulties in incorporation of such potentially important effects as ice segregation or discreteness of surface chemical reactions. In my talk, I will review the state of the art in the development of gas-grain astrochemical models. I will discuss how to incorporate key features of ice chemistry and dynamics in the gas-grain astrochemical models, and how the incorporation of recent laboratory findings into gas-grain models helps to better match observations.

Dispersing Zwitterions into Comb Polymers for Nonviral Transfection: Experiments and Molecular Simulation.

PubMed

Ghobadi, Ahmadreza F; Letteri, Rachel; Parelkar, Sangram S; Zhao, Yue; Chan-Seng, Delphine; Emrick, Todd; Jayaraman, Arthi

2016-02-08

Polymer-based gene delivery vehicles benefit from the presence of hydrophilic groups that mitigate the inherent toxicity of polycations and that provide tunable polymer-DNA binding strength and stable complexes (polyplexes). However, hydrophilic groups screen charge, and as such can reduce cell uptake and transfection efficiency. We report the effect of embedding zwitterionic sulfobetaine (SB) groups in cationic comb polymers, using a combination of experiments and molecular simulations. Ring-opening metathesis polymerization (ROMP) produced comb polymers with tetralysine (K4) and SB pendent groups. Dynamic light scattering, zeta potential measurements, and fluorescence-based experiments, together with coarse-grained molecular dynamics simulations, described the effect of SB groups on the size, shape, surface charge, composition, and DNA binding strength of polyplexes formed using these comb polymers. Experiments and simulations showed that increasing SB composition in the comb polymers decreased polymer-DNA binding strength, while simulations indicated that the SB groups distributed throughout the polyplex. This allows polyplexes to maintain a positive surface charge and provide high levels of gene expression in live cells. Notably, comb polymers with nearly 50 mol % SB form polyplexes that exhibit positive surface charge similarly as polyplexes formed from purely cationic comb polymers, indicating the ability to introduce an appreciable amount of SB functionality without screening surface charge. This integrated simulation-experimental study demonstrates the effectiveness of incorporating zwitterions in polyplexes, while guiding the design of new and effective gene delivery vectors.

The Role of Mental Models in Dynamic Decision-Making

DTIC Science & Technology

2009-03-01

Humansystems® Incorporated 111 Farquhar St., Guelph, ON N1H 3N4 Project Manager : Lisa A. Rehak PWGSC Contract No.: W7711-078110/001/TOR Call...simulate the processes that people use to manage complex systems. These analogies, moreover, represent one way to help people to form more accurate...make complex decisions. Control theory’s primary emphasis is on the role of feedback while managing a complex system. What is common to all of these

Atomistic mechanisms of rapid energy transport in light-harvesting molecules

NASA Astrophysics Data System (ADS)

Ohmura, Satoshi; Koga, Shiro; Akai, Ichiro; Shimojo, Fuyuki; Kalia, Rajiv K.; Nakano, Aiichiro; Vashishta, Priya

2011-03-01

Synthetic supermolecules such as π-conjugated light-harvesting dendrimers efficiently harvest energy from sunlight, which is of significant importance for the global energy problem. Key to their success is rapid transport of electronic excitation energy from peripheral antennas to photochemical reaction cores, the atomistic mechanisms of which remains elusive. Here, quantum-mechanical molecular dynamics simulation incorporating nonadiabatic electronic transitions reveals the key molecular motion that significantly accelerates the energy transport based on the Dexter mechanism.

Dynamic neural network models of the premotoneuronal circuitry controlling wrist movements in primates.

PubMed

Maier, M A; Shupe, L E; Fetz, E E

2005-10-01

Dynamic recurrent neural networks were derived to simulate neuronal populations generating bidirectional wrist movements in the monkey. The models incorporate anatomical connections of cortical and rubral neurons, muscle afferents, segmental interneurons and motoneurons; they also incorporate the response profiles of four populations of neurons observed in behaving monkeys. The networks were derived by gradient descent algorithms to generate the eight characteristic patterns of motor unit activations observed during alternating flexion-extension wrist movements. The resulting model generated the appropriate input-output transforms and developed connection strengths resembling those in physiological pathways. We found that this network could be further trained to simulate additional tasks, such as experimentally observed reflex responses to limb perturbations that stretched or shortened the active muscles, and scaling of response amplitudes in proportion to inputs. In the final comprehensive network, motor units are driven by the combined activity of cortical, rubral, spinal and afferent units during step tracking and perturbations. The model displayed many emergent properties corresponding to physiological characteristics. The resulting neural network provides a working model of premotoneuronal circuitry and elucidates the neural mechanisms controlling motoneuron activity. It also predicts several features to be experimentally tested, for example the consequences of eliminating inhibitory connections in cortex and red nucleus. It also reveals that co-contraction can be achieved by simultaneous activation of the flexor and extensor circuits without invoking features specific to co-contraction.

Rail vehicle dynamic response to a nonlinear physical 'in-service' model of its secondary suspension hydraulic dampers

NASA Astrophysics Data System (ADS)

Wang, W. L.; Zhou, Z. R.; Yu, D. S.; Qin, Q. H.; Iwnicki, S.

2017-10-01

A full nonlinear physical 'in-service' model was built for a rail vehicle secondary suspension hydraulic damper with shim-pack-type valves. In the modelling process, a shim pack deflection theory with an equivalent-pressure correction factor was proposed, and a Finite Element Analysis (FEA) approach was applied. Bench test results validated the damper model over its full velocity range and thus also proved that the proposed shim pack deflection theory and the FEA-based parameter identification approach are effective. The validated full damper model was subsequently incorporated into a detailed vehicle dynamics simulation to study how its key in-service parameter variations influence the secondary-suspension-related vehicle system dynamics. The obtained nonlinear physical in-service damper model and the vehicle dynamic response characteristics in this study could be used in the product design optimization and nonlinear optimal specifications of high-speed rail hydraulic dampers.

Structural, dynamic and photophysical properties of a fluorescent dye incorporated in an amorphous hydrophobic polymer bundle.

PubMed

De Mitri, N; Prampolini, G; Monti, S; Barone, V

2014-08-21

The properties of a low molecular weight organic dye, namely 4-naphthyloxy-1-methoxy-2,2,6,6-tetramethylpiperidine, covalently bound to an apolar polyolefin were investigated by means of a multi-level approach, combining classical molecular dynamics simulations, based on purposely parameterized force fields, and quantum mechanical calculations based on density functional theory (DFT) and its time-dependent extension (TD-DFT). The structure and dynamics of the dye in its embedding medium were analyzed and discussed taking the entangling effect of the surrounding polymer into account, and also by comparing the results to those obtained for a different environment, i.e. toluene solution. Finally, the influence was investigated of long lived cages found in the polymeric embedding on photophysical properties, in terms of the slow and fast dye's internal dynamics, by comparing computed IR and UV spectra with their experimental counterparts.

The effect of the size of the system, aspect ratio and impurities concentration on the dynamic of emergent magnetic monopoles in artificial spin ice systems

NASA Astrophysics Data System (ADS)

León, Alejandro

2013-08-01

In this work we study the dynamical properties of a finite array of nanomagnets in artificial kagome spin ice at room temperature. The dynamic response of the array of nanomagnets is studied by implementing a "frustrated celular autómata" (FCA), based in the charge model and dipolar model. The FCA simulations allow us to study in real-time and deterministic way, the dynamic of the system, with minimal computational resource. The update function is defined according to the coordination number of vertices in the system. Our results show that for a set geometric parameters of the array of nanomagnets, the system exhibits high density of Dirac strings and high density emergent magnetic monopoles. A study of the effect of disorder in the arrangement of nanomagnets is incorporated in this work.

The stock-flow model of spatial data infrastructure development refined by fuzzy logic.

PubMed

Abdolmajidi, Ehsan; Harrie, Lars; Mansourian, Ali

2016-01-01

The system dynamics technique has been demonstrated to be a proper method by which to model and simulate the development of spatial data infrastructures (SDI). An SDI is a collaborative effort to manage and share spatial data at different political and administrative levels. It is comprised of various dynamically interacting quantitative and qualitative (linguistic) variables. To incorporate linguistic variables and their joint effects in an SDI-development model more effectively, we suggest employing fuzzy logic. Not all fuzzy models are able to model the dynamic behavior of SDIs properly. Therefore, this paper aims to investigate different fuzzy models and their suitability for modeling SDIs. To that end, two inference and two defuzzification methods were used for the fuzzification of the joint effect of two variables in an existing SDI model. The results show that the Average-Average inference and Center of Area defuzzification can better model the dynamics of SDI development.

Torsional Dynamics of Steerable Needles: Modeling and Fluoroscopic Guidance

PubMed Central

Swensen, John P.; Lin, MingDe; Okamura, Allison M.; Cowan, Noah J.

2017-01-01

Needle insertions underlie a diversity of medical interventions. Steerable needles provide a means by which to enhance existing needle-based interventions and facilitate new ones. Tip-steerable needles follow a curved path and can be steered by twisting the needle base during insertion, but this twisting excites torsional dynamics that introduce a discrepancy between the base and tip twist angles. Here, we model the torsional dynamics of a flexible rod—such as a tip-steerable needle—during subsurface insertion and develop a new controller based on the model. The torsional model incorporates time-varying mode shapes to capture the changing boundary conditions inherent during insertion. Numerical simulations and physical experiments using two distinct setups—stereo camera feedback in semi-transparent artificial tissue and feedback control with real-time X-ray imaging in optically opaque artificial tissue— demonstrate the need to account for torsional dynamics in control of the needle tip. PMID:24860026

Physical and digital simulations for IVA robotics

NASA Technical Reports Server (NTRS)

Hinman, Elaine; Workman, Gary L.

1992-01-01

Space based materials processing experiments can be enhanced through the use of IVA robotic systems. A program to determine requirements for the implementation of robotic systems in a microgravity environment and to develop some preliminary concepts for acceleration control of small, lightweight arms has been initiated with the development of physical and digital simulation capabilities. The physical simulation facilities incorporate a robotic workcell containing a Zymark Zymate II robot instrumented for acceleration measurements, which is able to perform materials transfer functions while flying on NASA's KC-135 aircraft during parabolic manuevers to simulate reduced gravity. Measurements of accelerations occurring during the reduced gravity periods will be used to characterize impacts of robotic accelerations in a microgravity environment in space. Digital simulations are being performed with TREETOPS, a NASA developed software package which is used for the dynamic analysis of systems with a tree topology. Extensive use of both simulation tools will enable the design of robotic systems with enhanced acceleration control for use in the space manufacturing environment.

Dynamic Data-Driven Reduced-Order Models of Macroscale Quantities for the Prediction of Equilibrium System State for Multiphase Porous Medium Systems

NASA Astrophysics Data System (ADS)

Talbot, C.; McClure, J. E.; Armstrong, R. T.; Mostaghimi, P.; Hu, Y.; Miller, C. T.

2017-12-01

Microscale simulation of multiphase flow in realistic, highly-resolved porous medium systems of a sufficient size to support macroscale evaluation is computationally demanding. Such approaches can, however, reveal the dynamic, steady, and equilibrium states of a system. We evaluate methods to utilize dynamic data to reduce the cost associated with modeling a steady or equilibrium state. We construct data-driven models using extensions to dynamic mode decomposition (DMD) and its connections to Koopman Operator Theory. DMD and its variants comprise a class of equation-free methods for dimensionality reduction of time-dependent nonlinear dynamical systems. DMD furnishes an explicit reduced representation of system states in terms of spatiotemporally varying modes with time-dependent oscillation frequencies and amplitudes. We use DMD to predict the steady and equilibrium macroscale state of a realistic two-fluid porous medium system imaged using micro-computed tomography (µCT) and simulated using the lattice Boltzmann method (LBM). We apply Koopman DMD to direct numerical simulation data resulting from simulations of multiphase fluid flow through a 1440x1440x4320 section of a full 1600x1600x5280 realization of imaged sandstone. We determine a representative set of system observables via dimensionality reduction techniques including linear and kernel principal component analysis. We demonstrate how this subset of macroscale quantities furnishes a representation of the time-evolution of the system in terms of dynamic modes, and discuss the selection of a subset of DMD modes yielding the optimal reduced model, as well as the time-dependence of the error in the predicted equilibrium value of each macroscale quantity. Finally, we describe how the above procedure, modified to incorporate methods from compressed sensing and random projection techniques, may be used in an online fashion to facilitate adaptive time-stepping and parsimonious storage of system states over time.

NASA Soil Moisture Data Products and Their Incorporation in DREAM

NASA Technical Reports Server (NTRS)

Blonski, Slawomir; Holland, Donald; Henderson, Vaneshette

2005-01-01

NASA provides soil moisture data products that include observations from the Advanced Microwave Scanning Radiometer on the Earth Observing System Aqua satellite, field measurements from the Soil Moisture Experiment campaigns, and model predictions from the Land Information System and the Goddard Earth Observing System Data Assimilation System. Incorporation of the NASA soil moisture products in the Dust Regional Atmospheric Model is possible through use of the satellite observations of soil moisture to set initial conditions for the dust simulations. An additional comparison of satellite soil moisture observations with mesoscale atmospheric dynamics modeling is recommended. Such a comparison would validate the use of NASA soil moisture data in applications and support acceptance of satellite soil moisture data assimilation in weather and climate modeling.

A multiple-point geostatistical approach to quantifying uncertainty for flow and transport simulation in geologically complex environments

NASA Astrophysics Data System (ADS)

Cronkite-Ratcliff, C.; Phelps, G. A.; Boucher, A.

2011-12-01

In many geologic settings, the pathways of groundwater flow are controlled by geologic heterogeneities which have complex geometries. Models of these geologic heterogeneities, and consequently, their effects on the simulated pathways of groundwater flow, are characterized by uncertainty. Multiple-point geostatistics, which uses a training image to represent complex geometric descriptions of geologic heterogeneity, provides a stochastic approach to the analysis of geologic uncertainty. Incorporating multiple-point geostatistics into numerical models provides a way to extend this analysis to the effects of geologic uncertainty on the results of flow simulations. We present two case studies to demonstrate the application of multiple-point geostatistics to numerical flow simulation in complex geologic settings with both static and dynamic conditioning data. Both cases involve the development of a training image from a complex geometric description of the geologic environment. Geologic heterogeneity is modeled stochastically by generating multiple equally-probable realizations, all consistent with the training image. Numerical flow simulation for each stochastic realization provides the basis for analyzing the effects of geologic uncertainty on simulated hydraulic response. The first case study is a hypothetical geologic scenario developed using data from the alluvial deposits in Yucca Flat, Nevada. The SNESIM algorithm is used to stochastically model geologic heterogeneity conditioned to the mapped surface geology as well as vertical drill-hole data. Numerical simulation of groundwater flow and contaminant transport through geologic models produces a distribution of hydraulic responses and contaminant concentration results. From this distribution of results, the probability of exceeding a given contaminant concentration threshold can be used as an indicator of uncertainty about the location of the contaminant plume boundary. The second case study considers a characteristic lava-flow aquifer system in Pahute Mesa, Nevada. A 3D training image is developed by using object-based simulation of parametric shapes to represent the key morphologic features of rhyolite lava flows embedded within ash-flow tuffs. In addition to vertical drill-hole data, transient pressure head data from aquifer tests can be used to constrain the stochastic model outcomes. The use of both static and dynamic conditioning data allows the identification of potential geologic structures that control hydraulic response. These case studies demonstrate the flexibility of the multiple-point geostatistics approach for considering multiple types of data and for developing sophisticated models of geologic heterogeneities that can be incorporated into numerical flow simulations.

Extraction-Separation Performance and Dynamic Modeling of Orion Test Vehicles with Adams Simulation: 2nd Edition

NASA Technical Reports Server (NTRS)

Fraire, Usbaldo, Jr.; Anderson, Keith; Varela, Jose G.; Bernatovich, Michael A.

2015-01-01

NASA's Orion Capsule Parachute Assembly System (CPAS) project has advanced into the third generation of its parachute test campaign and requires technically comprehensive modeling capabilities to simulate multi-body dynamics (MBD) of test articles released from a C-17. Safely extracting a 30,000 lbm mated test article from a C-17 and performing stable mid-air separation maneuvers requires an understanding of the interaction between elements in the test configuration and how they are influenced by extraction parachute performance, aircraft dynamics, aerodynamics, separation dynamics, and kinetic energy experienced by the system. During the real-time extraction and deployment sequences, these influences can be highly unsteady and difficult to bound. An avionics logic window based on time, pitch, and pitch rate is used to account for these effects and target a favorable separation state in real time. The Adams simulation has been employed to fine-tune this window, as well as predict and reconstruct the coupled dynamics of the Parachute Test Vehicle (PTV) and Cradle Platform Separation System (CPSS) from aircraft extraction through the mid-air separation event. The test-technique for the extraction of CPAS test articles has evolved with increased complexity and requires new modeling concepts to ensure the test article is delivered to a stable test condition for the programmer phase. Prompted by unexpected dynamics and hardware malfunctions in drop tests, these modeling improvements provide a more accurate loads prediction by incorporating a spring-damper line-model derived from the material properties. The qualification phase of CPAS testing is on the horizon and modeling increasingly complex test-techniques with Adams is vital to successfully qualify the Orion parachute system for human spaceflight.

1D-3D hybrid modeling-from multi-compartment models to full resolution models in space and time.

PubMed

Grein, Stephan; Stepniewski, Martin; Reiter, Sebastian; Knodel, Markus M; Queisser, Gillian

2014-01-01

Investigation of cellular and network dynamics in the brain by means of modeling and simulation has evolved into a highly interdisciplinary field, that uses sophisticated modeling and simulation approaches to understand distinct areas of brain function. Depending on the underlying complexity, these models vary in their level of detail, in order to cope with the attached computational cost. Hence for large network simulations, single neurons are typically reduced to time-dependent signal processors, dismissing the spatial aspect of each cell. For single cell or networks with relatively small numbers of neurons, general purpose simulators allow for space and time-dependent simulations of electrical signal processing, based on the cable equation theory. An emerging field in Computational Neuroscience encompasses a new level of detail by incorporating the full three-dimensional morphology of cells and organelles into three-dimensional, space and time-dependent, simulations. While every approach has its advantages and limitations, such as computational cost, integrated and methods-spanning simulation approaches, depending on the network size could establish new ways to investigate the brain. In this paper we present a hybrid simulation approach, that makes use of reduced 1D-models using e.g., the NEURON simulator-which couples to fully resolved models for simulating cellular and sub-cellular dynamics, including the detailed three-dimensional morphology of neurons and organelles. In order to couple 1D- and 3D-simulations, we present a geometry-, membrane potential- and intracellular concentration mapping framework, with which graph- based morphologies, e.g., in the swc- or hoc-format, are mapped to full surface and volume representations of the neuron and computational data from 1D-simulations can be used as boundary conditions for full 3D simulations and vice versa. Thus, established models and data, based on general purpose 1D-simulators, can be directly coupled to the emerging field of fully resolved, highly detailed 3D-modeling approaches. We present the developed general framework for 1D/3D hybrid modeling and apply it to investigate electrically active neurons and their intracellular spatio-temporal calcium dynamics.

Molecular dynamics simulations of hydrogen diffusion in aluminum

DOE PAGES

Zhou, X. W.; El Gabaly, F.; Stavila, V.; ...

2016-03-23

In this study, hydrogen diffusion impacts the performance of solid-state hydrogen storage materials and contributes to the embrittlement of structural materials under hydrogen-containing environments. In atomistic simulations, the diffusion energy barriers are usually calculated using molecular statics simulations where a nudged elastic band method is used to constrain a path connecting the two end points of an atomic jump. This approach requires prior knowledge of the “end points”. For alloy and defective systems, the number of possible atomic jumps with respect to local atomic configurations is tremendous. Even when these jumps can be exhaustively studied, it is still unclear howmore » they can be combined to give an overall diffusion behavior seen in experiments. Here we describe the use of molecular dynamics simulations to determine the overall diffusion energy barrier from the Arrhenius equation. This method does not require information about atomic jumps, and it has additional advantages, such as the ability to incorporate finite temperature effects and to determine the pre-exponential factor. As a test case for a generic method, we focus on hydrogen diffusion in bulk aluminum. We find that the challenge of this method is the statistical variation of the results. However, highly converged energy barriers can be achieved by an appropriate set of temperatures, output time intervals (for tracking hydrogen positions), and a long total simulation time. Our results help elucidate the inconsistencies of the experimental diffusion data published in the literature. The robust approach developed here may also open up future molecular dynamics simulations to rapidly study diffusion properties of complex material systems in multidimensional spaces involving composition and defects.« less

Realistic finite temperature simulations of magnetic systems using quantum statistics

NASA Astrophysics Data System (ADS)

Bergqvist, Lars; Bergman, Anders

2018-01-01

We have performed realistic atomistic simulations at finite temperatures using Monte Carlo and atomistic spin dynamics simulations incorporating quantum (Bose-Einstein) statistics. The description is much improved at low temperatures compared to classical (Boltzmann) statistics normally used in these kind of simulations, while at higher temperatures the classical statistics are recovered. This corrected low-temperature description is reflected in both magnetization and the magnetic specific heat, the latter allowing for improved modeling of the magnetic contribution to free energies. A central property in the method is the magnon density of states at finite temperatures, and we have compared several different implementations for obtaining it. The method has no restrictions regarding chemical and magnetic order of the considered materials. This is demonstrated by applying the method to elemental ferromagnetic systems, including Fe and Ni, as well as Fe-Co random alloys and the ferrimagnetic system GdFe3.

Development and application of a particle-particle particle-mesh Ewald method for dispersion interactions.

PubMed

Isele-Holder, Rolf E; Mitchell, Wayne; Ismail, Ahmed E

2012-11-07

For inhomogeneous systems with interfaces, the inclusion of long-range dispersion interactions is necessary to achieve consistency between molecular simulation calculations and experimental results. For accurate and efficient incorporation of these contributions, we have implemented a particle-particle particle-mesh Ewald solver for dispersion (r(-6)) interactions into the LAMMPS molecular dynamics package. We demonstrate that the solver's O(N log N) scaling behavior allows its application to large-scale simulations. We carefully determine a set of parameters for the solver that provides accurate results and efficient computation. We perform a series of simulations with Lennard-Jones particles, SPC/E water, and hexane to show that with our choice of parameters the dependence of physical results on the chosen cutoff radius is removed. Physical results and computation time of these simulations are compared to results obtained using either a plain cutoff or a traditional Ewald sum for dispersion.

Dynamical simulation priors for human motion tracking.

PubMed

Vondrak, Marek; Sigal, Leonid; Jenkins, Odest Chadwicke

2013-01-01

We propose a simulation-based dynamical motion prior for tracking human motion from video in presence of physical ground-person interactions. Most tracking approaches to date have focused on efficient inference algorithms and/or learning of prior kinematic motion models; however, few can explicitly account for the physical plausibility of recovered motion. Here, we aim to recover physically plausible motion of a single articulated human subject. Toward this end, we propose a full-body 3D physical simulation-based prior that explicitly incorporates a model of human dynamics into the Bayesian filtering framework. We consider the motion of the subject to be generated by a feedback “control loop” in which Newtonian physics approximates the rigid-body motion dynamics of the human and the environment through the application and integration of interaction forces, motor forces, and gravity. Interaction forces prevent physically impossible hypotheses, enable more appropriate reactions to the environment (e.g., ground contacts), and are produced from detected human-environment collisions. Motor forces actuate the body, ensure that proposed pose transitions are physically feasible, and are generated using a motion controller. For efficient inference in the resulting high-dimensional state space, we utilize an exemplar-based control strategy that reduces the effective search space of motor forces. As a result, we are able to recover physically plausible motion of human subjects from monocular and multiview video. We show, both quantitatively and qualitatively, that our approach performs favorably with respect to Bayesian filtering methods with standard motion priors.

High-fidelity simulation capability for virtual testing of seismic and acoustic sensors

NASA Astrophysics Data System (ADS)

Wilson, D. Keith; Moran, Mark L.; Ketcham, Stephen A.; Lacombe, James; Anderson, Thomas S.; Symons, Neill P.; Aldridge, David F.; Marlin, David H.; Collier, Sandra L.; Ostashev, Vladimir E.

2005-05-01

This paper describes development and application of a high-fidelity, seismic/acoustic simulation capability for battlefield sensors. The purpose is to provide simulated sensor data so realistic that they cannot be distinguished by experts from actual field data. This emerging capability provides rapid, low-cost trade studies of unattended ground sensor network configurations, data processing and fusion strategies, and signatures emitted by prototype vehicles. There are three essential components to the modeling: (1) detailed mechanical signature models for vehicles and walkers, (2) high-resolution characterization of the subsurface and atmospheric environments, and (3) state-of-the-art seismic/acoustic models for propagating moving-vehicle signatures through realistic, complex environments. With regard to the first of these components, dynamic models of wheeled and tracked vehicles have been developed to generate ground force inputs to seismic propagation models. Vehicle models range from simple, 2D representations to highly detailed, 3D representations of entire linked-track suspension systems. Similarly detailed models of acoustic emissions from vehicle engines are under development. The propagation calculations for both the seismics and acoustics are based on finite-difference, time-domain (FDTD) methodologies capable of handling complex environmental features such as heterogeneous geologies, urban structures, surface vegetation, and dynamic atmospheric turbulence. Any number of dynamic sources and virtual sensors may be incorporated into the FDTD model. The computational demands of 3D FDTD simulation over tactical distances require massively parallel computers. Several example calculations of seismic/acoustic wave propagation through complex atmospheric and terrain environments are shown.

An evaluation of Dynamic TOPMODEL in natural and human-impacted catchments for low flow simulation

NASA Astrophysics Data System (ADS)

Coxon, Gemma; Freer, Jim; Lane, Rosanna; Musuuza, Jude; Woods, Ross; Wagener, Thorsten; Howden, Nicholas

2017-04-01

Models of catchment hydrology are essential tools for drought risk management, often providing input to water resource system models, aiding our understanding of low flow processes within catchments and providing low flow simulations and predictions. However, simulating low flows is challenging as hydrological systems often demonstrate threshold effects in connectivity, non-linear groundwater contributions and a greater influence of anthropogenic modifications such as surface and ground water abstractions during low flow periods. These processes are typically not well represented in commonly used hydrological models due to knowledge, data and model limitations. Hence, a better understanding of the natural and human processes that occur during low flows, how these are represented within models and how they could be improved is required to be able to provide robust and reliable predictions of future drought events. The aim of this study is to assess the skill of dynamic TOPMODEL during low flows for both natural and human-impacted catchments. Dynamic TOPMODEL was chosen for this study as it is able to explicitly characterise connectivity and fluxes across landscapes using hydrological response units (HRU's) while still maintaining flexibility in how spatially complex the model is configured and what specific functions (i.e. abstractions or groundwater stores) are represented. We apply dynamic TOPMODEL across the River Thames catchment using daily time series of observed rainfall and potential evapotranspiration data for the period 1999 - 2014, covering two major droughts in the Thames catchment. Significantly, to assess the impact of abstractions on low flows across the Thames catchment, we incorporate functions to characterise over 3,500 monthly surface water and ground water abstractions covering the simulation period into dynamic TOPMODEL. We evaluate dynamic TOPMODEL at over 90 gauging stations across the Thames catchment against multiple signatures of catchment low-flow behaviour in a 'limits of acceptability' GLUE framework. We investigate differences in model performance between signatures, different low flow periods and for natural and human impacted catchments to better understand the ability of dynamic TOPMODEL to represent low flows in space and time. Finally, we discuss future developments of dynamic TOPMODEL to improve low flow simulation and the implications of these results for modelling hydrological extremes in natural and human impacted catchments across the UK and the world.

A System Dynamics Model for Planning Cardiovascular Disease Interventions

PubMed Central

Homer, Jack; Evans, Elizabeth; Zielinski, Ann

2010-01-01

Planning programs for the prevention and treatment of cardiovascular disease (CVD) is a challenge to every community that wants to make the best use of its limited resources. Selecting programs that provide the greatest impact is difficult because of the complex set of causal pathways and delays that link risk factors to CVD. We describe a system dynamics simulation model developed for a county health department that incorporates and tracks the effects of those risk factors over time on both first-time and recurrent events. We also describe how the model was used to evaluate the potential impacts of various intervention strategies for reducing the county's CVD burden and present the results of those policy tests. PMID:20167899

ADAPTIVE REAL-TIME CARDIAC MRI USING PARADISE: VALIDATION BY THE PHYSIOLOGICALLY IMPROVED NCAT PHANTOM

PubMed Central

Sharif, Behzad; Bresler, Yoram

2013-01-01

Patient-Adaptive Reconstruction and Acquisition Dynamic Imaging with Sensitivity Encoding (PARADISE) is a dynamic MR imaging scheme that optimally combines parallel imaging and model-based adaptive acquisition. In this work, we propose the application of PARADISE to real-time cardiac MRI. We introduce a physiologically improved version of a realistic four-dimensional cardiac-torso (NCAT) phantom, which incorporates natural beat-to-beat heart rate and motion variations. Cardiac cine imaging using PARADISE is simulated and its performance is analyzed by virtue of the improved phantom. Results verify the effectiveness of PARADISE for high resolution un-gated real-time cardiac MRI and its superiority over conventional acquisition methods. PMID:24398475

Fluid dynamics in flexible tubes: An application to the study of the pulmonary circulation

NASA Technical Reports Server (NTRS)

Kuchar, N. R.

1971-01-01

Based on an analysis of unsteady, viscous flow through distensible tubes, a lumped-parameter model for the dynamics of blood flow through the pulmonary vascular bed was developed. The model is nonlinear, incorporating the variation of flow resistance with transmural pressure. Solved using a hybrid computer, the model yields information concerning the time-dependent behavior of blood pressures, flow rates, and volumes in each important class of vessels in each lobe of each lung in terms of the important physical and environmental parameters. Simulations of twenty abnormal or pathological situations of interest in environmental physiology and clinical medicine were performed. The model predictions agree well with physiological data.

Student Ability, Confidence, and Attitudes Toward Incorporating a Computer into a Patient Interview.

PubMed

Ray, Sarah; Valdovinos, Katie

2015-05-25

To improve pharmacy students' ability to effectively incorporate a computer into a simulated patient encounter and to improve their awareness of barriers and attitudes towards and their confidence in using a computer during simulated patient encounters. Students completed a survey that assessed their awareness of, confidence in, and attitudes towards computer use during simulated patient encounters. Students were evaluated with a rubric on their ability to incorporate a computer into a simulated patient encounter. Students were resurveyed and reevaluated after instruction. Students improved in their ability to effectively incorporate computer usage into a simulated patient encounter. They also became more aware of and improved their attitudes toward barriers regarding such usage and gained more confidence in their ability to use a computer during simulated patient encounters. Instruction can improve pharmacy students' ability to incorporate a computer into simulated patient encounters. This skill is critical to developing efficiency while maintaining rapport with patients.

Human factors simulation in construction management education

NASA Astrophysics Data System (ADS)

Jaeger, M.; Adair, D.

2010-06-01

Successful construction management depends primarily on the representatives of the involved construction project parties. In addition to effective application of construction management tools and concepts, human factors impact significantly on the processes of any construction management endeavour. How can human factors in construction management be taught effectively? Although simulations are applied in construction management education, they have not incorporated human factors sufficiently. The focus on human factors as part of the simulation of construction management situations increases students' learning effectiveness within a cross-cultural teaching setting. This paper shows the development of discrete-event human factors in construction management simulation. A description of the source code is given. Learning effectiveness in a cross-cultural education setting was analysed by evaluating data obtained through student questionnaire surveys. The mean score obtained by the students using the simulator was 32% better than those not exposed to the simulator. The spread of results was noticeably greater for the students not exposed to the simulator. The human factors simulation provides an effective means to teach students the complexities and dynamics of interpersonal relationships in construction management.

A parallel interaction potential approach coupled with the immersed boundary method for fully resolved simulations of deformable interfaces and membranes

NASA Astrophysics Data System (ADS)

Spandan, Vamsi; Meschini, Valentina; Ostilla-Mónico, Rodolfo; Lohse, Detlef; Querzoli, Giorgio; de Tullio, Marco D.; Verzicco, Roberto

2017-11-01

In this paper we show and discuss how the deformation dynamics of closed liquid-liquid interfaces (for example drops and bubbles) can be replicated with use of a phenomenological interaction potential model. This new approach to simulate liquid-liquid interfaces is based on the fundamental principle of minimum potential energy where the total potential energy depends on the extent of deformation of a spring network distributed on the surface of the immersed drop or bubble. Simulating liquid-liquid interfaces using this model require computing ad-hoc elastic constants which is done through a reverse-engineered approach. The results from our simulations agree very well with previous studies on the deformation of drops in standard flow configurations such as a deforming drop in a shear flow or cross flow. The interaction potential model is highly versatile, computationally efficient and can be easily incorporated into generic single phase fluid solvers to also simulate complex fluid-structure interaction problems. This is shown by simulating flow in the left ventricle of the heart with mechanical and natural mitral valves where the imposed flow, motion of ventricle and valves dynamically govern the behaviour of each other. Results from these simulations are compared with ad-hoc in-house experimental measurements. Finally, we present a simple and easy to implement parallelisation scheme, as high performance computing is unavoidable when studying large scale problems involving several thousands of simultaneously deforming bodies in highly turbulent flows.

Oxygen transport properties estimation by DSMC-CT simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bruno, Domenico; Frezzotti, Aldo; Ghiroldi, Gian Pietro

Coupling DSMC simulations with classical trajectories calculations is emerging as a powerful tool to improve predictive capabilities of computational rarefied gas dynamics. The considerable increase of computational effort outlined in the early application of the method (Koura,1997) can be compensated by running simulations on massively parallel computers. In particular, GPU acceleration has been found quite effective in reducing computing time (Ferrigni,2012; Norman et al.,2013) of DSMC-CT simulations. The aim of the present work is to study rarefied Oxygen flows by modeling binary collisions through an accurate potential energy surface, obtained by molecular beams scattering (Aquilanti, et al.,1999). The accuracy ofmore » the method is assessed by calculating molecular Oxygen shear viscosity and heat conductivity following three different DSMC-CT simulation methods. In the first one, transport properties are obtained from DSMC-CT simulations of spontaneous fluctuation of an equilibrium state (Bruno et al, Phys. Fluids, 23, 093104, 2011). In the second method, the collision trajectory calculation is incorporated in a Monte Carlo integration procedure to evaluate the Taxman’s expressions for the transport properties of polyatomic gases (Taxman,1959). In the third, non-equilibrium zero and one-dimensional rarefied gas dynamic simulations are adopted and the transport properties are computed from the non-equilibrium fluxes of momentum and energy. The three methods provide close values of the transport properties, their estimated statistical error not exceeding 3%. The experimental values are slightly underestimated, the percentage deviation being, again, few percent.« less

The self-aware diabetic patient software agent model.

PubMed

Wang, Zhanle; Paranjape, Raman

2013-11-01

This work presents a self-aware diabetic patient software agent for representing a human diabetic patient. To develop a 24h, stochastic and self-aware patient agent, we extend the original seminal work of Ackerman et al. [1] in creating a mathematical model of human blood glucose levels in three aspects. (1) We incorporate the stochastic and unpredictable effects of daily living. (2) The Ackerman model is extended into the period of night-time. (3) Patients' awareness of their own conditions is incorporated. Simulation results are quantitatively assessed to demonstrate the effectiveness of lifestyle management, such as adjusting the amount of food consumed, meal schedule, intensity of exercise and level of medication. In this work we show through the simulation that the average blood glucose can be reduced by as much as 51% due to careful lifestyle management. Self monitoring blood glucose is also quantitatively evaluated. The simulation results show that the average blood glucose is further dropped by 25% with the assistance of blood glucose samples. In addition, the blood glucose is perfectly controlled in the target range during the simulation period as a result of joint efforts of lifestyle management and self monitoring blood glucose. This study focuses on demonstrating how human patients' behavior, specifically lifestyle and self monitoring of blood glucose, affects blood glucose controls on a daily basis. This work does not focus on the insulin-glucose interaction of an individual human patient. Our conclusion is that this self-aware patient agent model is capable of adequately representing diabetic patients and of evaluating their dynamic behaviors. It can also be incorporated into a multi-agent system by introducing other healthcare components so that more interesting insights such as the healthcare quality, cost and performance can be observed. © 2013 Published by Elsevier Ltd.

1D-3D hybrid modeling—from multi-compartment models to full resolution models in space and time

PubMed Central

Grein, Stephan; Stepniewski, Martin; Reiter, Sebastian; Knodel, Markus M.; Queisser, Gillian

2014-01-01

Investigation of cellular and network dynamics in the brain by means of modeling and simulation has evolved into a highly interdisciplinary field, that uses sophisticated modeling and simulation approaches to understand distinct areas of brain function. Depending on the underlying complexity, these models vary in their level of detail, in order to cope with the attached computational cost. Hence for large network simulations, single neurons are typically reduced to time-dependent signal processors, dismissing the spatial aspect of each cell. For single cell or networks with relatively small numbers of neurons, general purpose simulators allow for space and time-dependent simulations of electrical signal processing, based on the cable equation theory. An emerging field in Computational Neuroscience encompasses a new level of detail by incorporating the full three-dimensional morphology of cells and organelles into three-dimensional, space and time-dependent, simulations. While every approach has its advantages and limitations, such as computational cost, integrated and methods-spanning simulation approaches, depending on the network size could establish new ways to investigate the brain. In this paper we present a hybrid simulation approach, that makes use of reduced 1D-models using e.g., the NEURON simulator—which couples to fully resolved models for simulating cellular and sub-cellular dynamics, including the detailed three-dimensional morphology of neurons and organelles. In order to couple 1D- and 3D-simulations, we present a geometry-, membrane potential- and intracellular concentration mapping framework, with which graph- based morphologies, e.g., in the swc- or hoc-format, are mapped to full surface and volume representations of the neuron and computational data from 1D-simulations can be used as boundary conditions for full 3D simulations and vice versa. Thus, established models and data, based on general purpose 1D-simulators, can be directly coupled to the emerging field of fully resolved, highly detailed 3D-modeling approaches. We present the developed general framework for 1D/3D hybrid modeling and apply it to investigate electrically active neurons and their intracellular spatio-temporal calcium dynamics. PMID:25120463

Interrelation of soft and hard X-ray emissions during solar flares. II - Simulation model

NASA Technical Reports Server (NTRS)

Winglee, R. M.; Dulk, G. A.; Bornmann, P. L.; Brown, J. C.

1991-01-01

Two-dimensional electrostatic particle simulations are presented which incorporate the effect of quasi-static electric fields on particle dynamics as well as effects associated with wave-particle interactions induced by the accelerated particles. The properties of the soft and hard X-ray and microwave emissions from such systems are examined. In particular, it is shown that acceleration by quasi-static electric fields and heating via wave-particle interactions produces electron distributions with a broken-power law, similar to those inferred from hard X-ray spectra. Also, heating of the ambient plasma gives rise to a region of hot plasma propagating down to the chromosphere at about the ion sound speed.

Mathematical models to characterize early epidemic growth: A Review

PubMed Central

Chowell, Gerardo; Sattenspiel, Lisa; Bansal, Shweta; Viboud, Cécile

2016-01-01

There is a long tradition of using mathematical models to generate insights into the transmission dynamics of infectious diseases and assess the potential impact of different intervention strategies. The increasing use of mathematical models for epidemic forecasting has highlighted the importance of designing reliable models that capture the baseline transmission characteristics of specific pathogens and social contexts. More refined models are needed however, in particular to account for variation in the early growth dynamics of real epidemics and to gain a better understanding of the mechanisms at play. Here, we review recent progress on modeling and characterizing early epidemic growth patterns from infectious disease outbreak data, and survey the types of mathematical formulations that are most useful for capturing a diversity of early epidemic growth profiles, ranging from sub-exponential to exponential growth dynamics. Specifically, we review mathematical models that incorporate spatial details or realistic population mixing structures, including meta-population models, individual-based network models, and simple SIR-type models that incorporate the effects of reactive behavior changes or inhomogeneous mixing. In this process, we also analyze simulation data stemming from detailed large-scale agent-based models previously designed and calibrated to study how realistic social networks and disease transmission characteristics shape early epidemic growth patterns, general transmission dynamics, and control of international disease emergencies such as the 2009 A/H1N1 influenza pandemic and the 2014-15 Ebola epidemic in West Africa. PMID:27451336

Mathematical models to characterize early epidemic growth: A review

NASA Astrophysics Data System (ADS)

Chowell, Gerardo; Sattenspiel, Lisa; Bansal, Shweta; Viboud, Cécile

2016-09-01

There is a long tradition of using mathematical models to generate insights into the transmission dynamics of infectious diseases and assess the potential impact of different intervention strategies. The increasing use of mathematical models for epidemic forecasting has highlighted the importance of designing reliable models that capture the baseline transmission characteristics of specific pathogens and social contexts. More refined models are needed however, in particular to account for variation in the early growth dynamics of real epidemics and to gain a better understanding of the mechanisms at play. Here, we review recent progress on modeling and characterizing early epidemic growth patterns from infectious disease outbreak data, and survey the types of mathematical formulations that are most useful for capturing a diversity of early epidemic growth profiles, ranging from sub-exponential to exponential growth dynamics. Specifically, we review mathematical models that incorporate spatial details or realistic population mixing structures, including meta-population models, individual-based network models, and simple SIR-type models that incorporate the effects of reactive behavior changes or inhomogeneous mixing. In this process, we also analyze simulation data stemming from detailed large-scale agent-based models previously designed and calibrated to study how realistic social networks and disease transmission characteristics shape early epidemic growth patterns, general transmission dynamics, and control of international disease emergencies such as the 2009 A/H1N1 influenza pandemic and the 2014-2015 Ebola epidemic in West Africa.

A Symbolic and Graphical Computer Representation of Dynamical Systems

NASA Astrophysics Data System (ADS)

Gould, Laurence I.

2005-04-01

AUTONO is a Macsyma/Maxima program, designed at the University of Hartford, for solving autonomous systems of differential equations as well as for relating Lagrangians and Hamiltonians to their associated dynamical equations. AUTONO can be used in a number of fields to decipher a variety of complex dynamical systems with ease, producing their Lagrangian and Hamiltonian equations in seconds. These equations can then be incorporated into VisSim, a modeling and simulation program, which yields graphical representations of motion in a given system through easily chosen input parameters. The program, along with the VisSim differential-equations graphical package, allows for resolution and easy understanding of complex problems in a relatively short time; thus enabling quicker and more advanced computing of dynamical systems on any number of platforms---from a network of sensors on a space probe, to the behavior of neural networks, to the effects of an electromagnetic field on components in a dynamical system. A flowchart of AUTONO, along with some simple applications and VisSim output, will be shown.

Dynamics of internal pore opening in KV channels probed by a fluorescent unnatural amino acid

PubMed Central

Kalstrup, Tanja; Blunck, Rikard

2013-01-01

Atomic-scale models on the gating mechanism of voltage-gated potassium channels (Kv) are based on linear interpolations between static structures of their initial and final state derived from crystallography and molecular dynamics simulations, and, thus, lack dynamic structural information. The lack of information on dynamics and intermediate states makes it difficult to associate the structural with the dynamic functional data obtained with electrophysiology. Although voltage-clamp fluorometry fills this gap, it is limited to sites extracellularly accessible, when the key region for gating is located at the cytosolic side of the channels. Here, we solved this problem by performing voltage-clamp fluorometry with a fluorescent unnatural amino acid. By using an orthogonal tRNA-synthetase pair, the fluorescent unnatural amino acid was incorporated in the Shaker voltage-gated potassium channel at key regions that were previously inaccessible. Thus, we defined which parts act independently and which parts act cooperatively and found pore opening to occur in two sequential transitions. PMID:23630265

Virtual Factory Framework for Supporting Production Planning and Control.

PubMed

Kibira, Deogratias; Shao, Guodong

2017-01-01

Developing optimal production plans for smart manufacturing systems is challenging because shop floor events change dynamically. A virtual factory incorporating engineering tools, simulation, and optimization generates and communicates performance data to guide wise decision making for different control levels. This paper describes such a platform specifically for production planning. We also discuss verification and validation of the constituent models. A case study of a machine shop is used to demonstrate data generation for production planning in a virtual factory.

Noise and Dissipation on Coadjoint Orbits

NASA Astrophysics Data System (ADS)

Arnaudon, Alexis; De Castro, Alex L.; Holm, Darryl D.

2018-02-01

We derive and study stochastic dissipative dynamics on coadjoint orbits by incorporating noise and dissipation into mechanical systems arising from the theory of reduction by symmetry, including a semidirect product extension. Random attractors are found for this general class of systems when the Lie algebra is semi-simple, provided the top Lyapunov exponent is positive. We study in details two canonical examples, the free rigid body and the heavy top, whose stochastic integrable reductions are found and numerical simulations of their random attractors are shown.

Forgetfulness can help you win games.

PubMed

Burridge, James; Gao, Yu; Mao, Yong

2015-09-01

We present a simple game model where agents with different memory lengths compete for finite resources. We show by simulation and analytically that an instability exists at a critical memory length, and as a result, different memory lengths can compete and coexist in a dynamical equilibrium. Our analytical formulation makes a connection to statistical urn models, and we show that temperature is mirrored by the agent's memory. Our simple model of memory may be incorporated into other game models with implications that we briefly discuss.

Forced response of mistuned bladed disk assemblies

NASA Technical Reports Server (NTRS)

Watson, Brian C.; Kamat, Manohar P.; Murthy, Durbha V.

1993-01-01

A complete analytic model of mistuned bladed disk assemblies, designed to simulate the dynamical behavior of these systems, is analyzed. The model incorporates a generalized method for describing the mistuning of the assembly through the introduction of specific mistuning modes. The model is used to develop a computational bladed disk assembly model for a series of parametric studies. Results are presented demonstrating that the response amplitudes of bladed disk assemblies depend both on the excitation mode and on the mistune mode.

Progress Report for the Joint Services Electronic Program for the Period April 1, 1989 through March 31, 1990 (Coordinated Science Laboratory, University of Illinois at Urbana-Champaign)

DTIC Science & Technology

1990-06-30

since the projected ion range is of the order of lattice constants. Thus, we have extended our thermal-dopant incorporation model and have developed...bombardment results in residual lattice damage, which degrades electrical and optical properties. Obviously, at sufficiently high acceleration energies...understand the details of collisional lattice dynamics and ion-induced defect for- mation and annihilation. In addition, the simulations are providing, for

Effect of molecular topology on the transport properties of dendrimers in dilute solution at Θ temperature: A Brownian dynamics study

NASA Astrophysics Data System (ADS)

Bosko, Jaroslaw T.; Ravi Prakash, J.

2008-01-01

Structure and transport properties of dendrimers in dilute solution are studied with the aid of Brownian dynamics simulations. To investigate the effect of molecular topology on the properties, linear chain, star, and dendrimer molecules of comparable molecular weights are studied. A bead-spring chain model with finitely extensible springs and fluctuating hydrodynamic interactions is used to represent polymer molecules under Θ conditions. Structural properties as well as the diffusivity and zero-shear-rate intrinsic viscosity of polymers with varied degrees of branching are analyzed. Results for the free-draining case are compared to and found in very good agreement with the Rouse model predictions. Translational diffusivity is evaluated and the difference between the short-time and long-time behavior due to dynamic correlations is observed. Incorporation of hydrodynamic interactions is found to be sufficient to reproduce the maximum in the intrinsic viscosity versus molecular weight observed experimentally for dendrimers. Results of the nonequilibrium Brownian dynamics simulations of dendrimers and linear chain polymers subjected to a planar shear flow in a wide range of strain rates are also reported. The flow-induced molecular deformation of molecules is found to decrease hydrodynamic interactions and lead to the appearance of shear thickening. Further, branching is found to suppress flow-induced molecular alignment and deformation.

Incorporating modeling and simulations in undergraduate biophysical chemistry course to promote understanding of structure-dynamics-function relationships in proteins.

PubMed

Hati, Sanchita; Bhattacharyya, Sudeep

2016-01-01

A project-based biophysical chemistry laboratory course, which is offered to the biochemistry and molecular biology majors in their senior year, is described. In this course, the classroom study of the structure-function of biomolecules is integrated with the discovery-guided laboratory study of these molecules using computer modeling and simulations. In particular, modern computational tools are employed to elucidate the relationship between structure, dynamics, and function in proteins. Computer-based laboratory protocols that we introduced in three modules allow students to visualize the secondary, super-secondary, and tertiary structures of proteins, analyze non-covalent interactions in protein-ligand complexes, develop three-dimensional structural models (homology model) for new protein sequences and evaluate their structural qualities, and study proteins' intrinsic dynamics to understand their functions. In the fourth module, students are assigned to an authentic research problem, where they apply their laboratory skills (acquired in modules 1-3) to answer conceptual biophysical questions. Through this process, students gain in-depth understanding of protein dynamics-the missing link between structure and function. Additionally, the requirement of term papers sharpens students' writing and communication skills. Finally, these projects result in new findings that are communicated in peer-reviewed journals. © 2016 The International Union of Biochemistry and Molecular Biology.

Tracking interface and common curve dynamics for two-fluid flow in porous media

DOE PAGES

Mcclure, James E.; Miller, Cass T.; Gray, W. G.; ...

2016-04-29

Pore-scale studies of multiphase flow in porous medium systems can be used to understand transport mechanisms and quantitatively determine closure relations that better incorporate microscale physics into macroscale models. Multiphase flow simulators constructed using the lattice Boltzmann method provide a means to conduct such studies, including both the equilibrium and dynamic aspects. Moving, storing, and analyzing the large state space presents a computational challenge when highly-resolved models are applied. We present an approach to simulate multiphase flow processes in which in-situ analysis is applied to track multiphase flow dynamics at high temporal resolution. We compute a comprehensive set of measuresmore » of the phase distributions and the system dynamics, which can be used to aid fundamental understanding and inform closure relations for macroscale models. The measures computed include microscale point representations and macroscale averages of fluid saturations, the pressure and velocity of the fluid phases, interfacial areas, interfacial curvatures, interface and common curve velocities, interfacial orientation tensors, phase velocities and the contact angle between the fluid-fluid interface and the solid surface. Test cases are studied to validate the approach and illustrate how measures of system state can be obtained and used to inform macroscopic theory.« less

A Method for Molecular Dynamics on Curved Surfaces

PubMed Central

Paquay, Stefan; Kusters, Remy

2016-01-01

Dynamics simulations of constrained particles can greatly aid in understanding the temporal and spatial evolution of biological processes such as lateral transport along membranes and self-assembly of viruses. Most theoretical efforts in the field of diffusive transport have focused on solving the diffusion equation on curved surfaces, for which it is not tractable to incorporate particle interactions even though these play a crucial role in crowded systems. We show here that it is possible to take such interactions into account by combining standard constraint algorithms with the classical velocity Verlet scheme to perform molecular dynamics simulations of particles constrained to an arbitrarily curved surface. Furthermore, unlike Brownian dynamics schemes in local coordinates, our method is based on Cartesian coordinates, allowing for the reuse of many other standard tools without modifications, including parallelization through domain decomposition. We show that by applying the schemes to the Langevin equation for various surfaces, we obtain confined Brownian motion, which has direct applications to many biological and physical problems. Finally we present two practical examples that highlight the applicability of the method: 1) the influence of crowding and shape on the lateral diffusion of proteins in curved membranes; and 2) the self-assembly of a coarse-grained virus capsid protein model. PMID:27028633

A Method for Molecular Dynamics on Curved Surfaces

NASA Astrophysics Data System (ADS)

Paquay, Stefan; Kusters, Remy

2016-03-01

Dynamics simulations of constrained particles can greatly aid in understanding the temporal and spatial evolution of biological processes such as lateral transport along membranes and self-assembly of viruses. Most theoretical efforts in the field of diffusive transport have focussed on solving the diffusion equation on curved surfaces, for which it is not tractable to incorporate particle interactions even though these play a crucial role in crowded systems. We show here that it is possible to combine standard constraint algorithms with the classical velocity Verlet scheme to perform molecular dynamics simulations of particles constrained to an arbitrarily curved surface, in which such interactions can be taken into account. Furthermore, unlike Brownian dynamics schemes in local coordinates, our method is based on Cartesian coordinates allowing for the reuse of many other standard tools without modifications, including parallelisation through domain decomposition. We show that by applying the schemes to the Langevin equation for various surfaces, confined Brownian motion is obtained, which has direct applications to many biological and physical problems. Finally we present two practical examples that highlight the applicability of the method: (i) the influence of crowding and shape on the lateral diffusion of proteins in curved membranes and (ii) the self-assembly of a coarse-grained virus capsid protein model.

NanoSail - D Orbital and Attitude Dynamics

NASA Technical Reports Server (NTRS)

Heaton, Andrew F.; Faller, Brent F.; Katan, Chelsea K.

2013-01-01

NanoSail-D unfurled January 20th, 2011 and successfully demonstrated the deployment and deorbit capability of a solar sail in low Earth orbit. The orbit was strongly perturbed by solar radiation pressure, aerodynamic drag, and oblate gravity which were modeled using STK HPOP. A comparison of the ballistic coefficient history to the orbit parameters exhibits a strong relationship between orbital lighting, the decay rate of the mean semi-major axis and mean eccentricity. A similar comparison of mean solar area using the STK HPOP solar radiation pressure model exhibits a strong correlation of solar radiation pressure to mean eccentricity and mean argument of perigee. NanoSail-D was not actively controlled and had no capability on-board for attitude or orbit determination. To estimate attitude dynamics we created a 3-DOF attitude dynamics simulation that incorporated highly realistic estimates of perturbing forces into NanoSail-D torque models. By comparing the results of this simulation to the orbital behavior and ground observations of NanoSail-D, we conclude that there is a coupling between the orbit and attitude dynamics as well as establish approximate limits on the location of the NanoSail-D solar center of pressure. Both of these observations contribute valuable data for future solar sail designs and missions.

Tests of dynamic Lagrangian eddy viscosity models in Large Eddy Simulations of flow over three-dimensional bluff bodies

NASA Astrophysics Data System (ADS)

Tseng, Yu-Heng; Meneveau, Charles; Parlange, Marc B.

2004-11-01

Large Eddy Simulations (LES) of atmospheric boundary-layer air movement in urban environments are especially challenging due to complex ground topography. Typically in such applications, fairly coarse grids must be used where the subgrid-scale (SGS) model is expected to play a crucial role. A LES code using pseudo-spectral discretization in horizontal planes and second-order differencing in the vertical is implemented in conjunction with the immersed boundary method to incorporate complex ground topography, with the classic equilibrium log-law boundary condition in the new-wall region, and with several versions of the eddy-viscosity model: (1) the constant-coefficient Smagorinsky model, (2) the dynamic, scale-invariant Lagrangian model, and (3) the dynamic, scale-dependent Lagrangian model. Other planar-averaged type dynamic models are not suitable because spatial averaging is not possible without directions of statistical homogeneity. These SGS models are tested in LES of flow around a square cylinder and of flow over surface-mounted cubes. Effects on the mean flow are documented and found not to be major. Dynamic Lagrangian models give a physically more realistic SGS viscosity field, and in general, the scale-dependent Lagrangian model produces larger Smagorinsky coefficient than the scale-invariant one, leading to reduced distributions of resolved rms velocities especially in the boundary layers near the bluff bodies.

Banding of NMR-derived Methyl Order Parameters: Implications for Protein Dynamics

PubMed Central

Sharp, Kim A.; Kasinath, Vignesh; Wand, A. Joshua

2014-01-01

Our understanding of protein folding, stability and function has begun to more explicitly incorporate dynamical aspects. Nuclear magnetic resonance has emerged as a powerful experimental method for obtaining comprehensive site-resolved insight into protein motion. It has been observed that methyl-group motion tends to cluster into three “classes” when expressed in terms of the popular Lipari-Szabo model-free squared generalized order parameter. Here the origins of the three classes or bands in the distribution of order parameters are examined. As a first step, a Bayesian based approach, which makes no a priori assumption about the existence or number of bands, is developed to detect the banding of O2axis values derived either from NMR experiments or molecular dynamics simulations. The analysis is applied to seven proteins with extensive molecular dynamics simulations of these proteins in explicit water to examine the relationship between O2 and fine details of the motion of methyl bearing side chains. All of the proteins studied display banding, with some subtle differences. We propose a very simple yet plausible physical mechanism for banding. Finally, our Bayesian method is used to analyze the measured distributions of methyl group motions in the catabolite activating protein and several of its mutants in various liganded states and discuss the functional implications of the observed banding to protein dynamics and function. PMID:24677353

OGUPSA sensor scheduling architecture and algorithm

NASA Astrophysics Data System (ADS)

Zhang, Zhixiong; Hintz, Kenneth J.

1996-06-01

This paper introduces a new architecture for a sensor measurement scheduler as well as a dynamic sensor scheduling algorithm called the on-line, greedy, urgency-driven, preemptive scheduling algorithm (OGUPSA). OGUPSA incorporates a preemptive mechanism which uses three policies, (1) most-urgent-first (MUF), (2) earliest- completed-first (ECF), and (3) least-versatile-first (LVF). The three policies are used successively to dynamically allocate and schedule and distribute a set of arriving tasks among a set of sensors. OGUPSA also can detect the failure of a task to meet a deadline as well as generate an optimal schedule in the sense of minimum makespan for a group of tasks with the same priorities. A side benefit is OGUPSA's ability to improve dynamic load balance among all sensors while being a polynomial time algorithm. Results of a simulation are presented for a simple sensor system.

An analog neural hardware implementation using charge-injection multipliers and neutron-specific gain control.

PubMed

Massengill, L W; Mundie, D B

1992-01-01

A neural network IC based on a dynamic charge injection is described. The hardware design is space and power efficient, and achieves massive parallelism of analog inner products via charge-based multipliers and spatially distributed summing buses. Basic synaptic cells are constructed of exponential pulse-decay modulation (EPDM) dynamic injection multipliers operating sequentially on propagating signal vectors and locally stored analog weights. Individually adjustable gain controls on each neutron reduce the effects of limited weight dynamic range. A hardware simulator/trainer has been developed which incorporates the physical (nonideal) characteristics of actual circuit components into the training process, thus absorbing nonlinearities and parametric deviations into the macroscopic performance of the network. Results show that charge-based techniques may achieve a high degree of neural density and throughput using standard CMOS processes.

A multi-model framework for simulating wildlife population response to land-use and climate change

USGS Publications Warehouse

McRae, B.H.; Schumaker, N.H.; McKane, R.B.; Busing, R.T.; Solomon, A.M.; Burdick, C.A.

2008-01-01

Reliable assessments of how human activities will affect wildlife populations are essential for making scientifically defensible resource management decisions. A principle challenge of predicting effects of proposed management, development, or conservation actions is the need to incorporate multiple biotic and abiotic factors, including land-use and climate change, that interact to affect wildlife habitat and populations through time. Here we demonstrate how models of land-use, climate change, and other dynamic factors can be integrated into a coherent framework for predicting wildlife population trends. Our framework starts with land-use and climate change models developed for a region of interest. Vegetation changes through time under alternative future scenarios are predicted using an individual-based plant community model. These predictions are combined with spatially explicit animal habitat models to map changes in the distribution and quality of wildlife habitat expected under the various scenarios. Animal population responses to habitat changes and other factors are then projected using a flexible, individual-based animal population model. As an example application, we simulated animal population trends under three future land-use scenarios and four climate change scenarios in the Cascade Range of western Oregon. We chose two birds with contrasting habitat preferences for our simulations: winter wrens (Troglodytes troglodytes), which are most abundant in mature conifer forests, and song sparrows (Melospiza melodia), which prefer more open, shrubby habitats. We used climate and land-use predictions from previously published studies, as well as previously published predictions of vegetation responses using FORCLIM, an individual-based forest dynamics simulator. Vegetation predictions were integrated with other factors in PATCH, a spatially explicit, individual-based animal population simulator. Through incorporating effects of landscape history and limited dispersal, our framework predicted population changes that typically exceeded those expected based on changes in mean habitat suitability alone. Although land-use had greater impacts on habitat quality than did climate change in our simulations, we found that small changes in vital rates resulting from climate change or other stressors can have large consequences for population trajectories. The ability to integrate bottom-up demographic processes like these with top-down constraints imposed by climate and land-use in a dynamic modeling environment is a key advantage of our approach. The resulting framework should allow researchers to synthesize existing empirical evidence, and to explore complex interactions that are difficult or impossible to capture through piecemeal modeling approaches. ?? 2008 Elsevier B.V.

Dynamic thermal effects of epidermal melanin and plasmonic nanoparticles during photoacoustic breast imaging

NASA Astrophysics Data System (ADS)

Ghassemi, Pejhman; Wang, Quanzeng; Pfefer, T. Joshua

2016-03-01

Photoacoustic Tomography (PAT) employs high-power near-infrared (near-IR) laser pulses to generate structural and functional information on tissue chromophores up to several centimeters below the surface. Such insights may facilitate detection of breast cancer - the most common cancer in women. PAT mammography has been the subject of extensive research, including techniques based on exogenous agents for PAT contrast enhancement and molecular specificity. However, photothermal safety risks of PAT due to strong chromophores such as epidermal melanin and plasmonic nanoparticles have not been rigorously studied. We have used computational and experimental approaches to elucidate highly dynamic optical-thermal processes during PAT. A Monte Carlo model was used to simulate light propagation at 800 and 1064 nm in a multi-layer breast tissue geometry with different epidermal pigmentation levels and a tumorsimulating inclusion incorporating nanoparticles. Energy deposition results were then used in a bioheat transfer model to simulate temperature transients. Experimental measurements involved multi-layer hydrogel phantoms with inclusions incorporating gold nanoparticles. Phantom optical properties were measured using the inverse adding-doubling technique. Thermal imaging was performed as phantoms were irradiated with 5 ns near-IR pulses. Scenarios using 10 Hz laser irradiation of breast tissue containing various nanoparticle concentrations were implemented experimentally and computationally. Laser exposure levels were based on ANSI/IEC limits. Surface temperature measurements were compared to corresponding simulation data. In general, the effect of highly pigmented skin on temperature rise was significant, whereas unexpectedly small levels of temperature rise during nanoparticle irradiation were attributed to rapid photodegradation. Results provide key initial insights into light-tissue interactions impacting the safety and effectiveness of PAT.

Incorporating Density Properties of MgSO4 Brines Into Icy World Ocean Simulations

NASA Astrophysics Data System (ADS)

Goodman, J. C.; Vance, S.

2011-12-01

The structure and flow of the subsurface oceans in icy worlds depends on the sources of buoyancy within these oceans. Buoyancy is determined by the equation of state, in which density is a nonlinear function of temperature, salinity, and pressure. Equations of state for terrestrial seawater (with Na and Cl as the principal dissolved species) are well-developed, but icy world oceans may contain a different balance of species, including Na, Mg, SO4, and NH4 (Kargel et al, 2000). Recent work by Vance and Brown (2011, pers. comm.) has mapped out the density and thermodynamic properties of MgSO4 brines under icy world conditions. We have developed code to incorporate this equation of state data for MgSO4 brines into two different ocean simulation models. First, we investigate a single-column convection model, which is able to find the equilibrium structure and heat transport of an icy world ocean. We explore the heat transport through the ocean subject to a variety of assumptions about ocean salinity and seafloor heat and salt flux. We resolve the paradox posed by Vance and Brown (2004): warm salty MgSO4 brine emitted by a seafloor hydrothermal system may be positively buoyant at the seafloor, but become negatively buoyant (sinking) at lower pressure. How does heat escape the ocean, if it cannot be transported by convection? Second, we add MgSO4 dynamics to a full 3-D time-dependent general circulation model (the MIT GCM), which is able to simulate both the global-scale circulation of the world's ocean and investigate the highly turbulent dynamics of buoyant hydrothermal systems. We ask, "Are buoyancy-driven flows in a MgSO4 brine ocean significantly different than similarly-driven flows in terrestrial seawater?"

Simulation and Analysis of Three-Phase Rectifiers for Aerospace Power Applications

NASA Technical Reports Server (NTRS)

Truong, Long V.; Birchenough, Arthur G.

2004-01-01

Due to the nature of planned planetary missions, fairly large advanced power systems are required for the spacecraft. These future high power spacecrafts are expected to use dynamic power conversion systems incorporating high speed alternators as three-phase AC electrical power source. One of the early design considerations in such systems is the type of rectification to be used with the AC source for DC user loads. This paper address the issues involved with two different rectification methods, namely the conventional six and twelve pulses. Two circuit configurations which involved parallel combinations of the six and twelve-pulse rectifiers were selected for the simulation. The rectifier s input and output power waveforms will be thoroughly examined through simulations. The effects of the parasitic load for power balancing and filter components for reducing the ripple voltage at the DC loads are also included in the analysis. Details of the simulation circuits, simulation results, and design examples for reducing risk from damaging of spacecraft engines will be presented and discussed.

Simulations of surface stress effects in nanoscale single crystals

NASA Astrophysics Data System (ADS)

Zadin, V.; Veske, M.; Vigonski, S.; Jansson, V.; Muszinsky, J.; Parviainen, S.; Aabloo, A.; Djurabekova, F.

2018-04-01

Onset of vacuum arcing near a metal surface is often associated with nanoscale asperities, which may dynamically appear due to different processes ongoing in the surface and subsurface layers in the presence of high electric fields. Thermally activated processes, as well as plastic deformation caused by tensile stress due to an applied electric field, are usually not accessible by atomistic simulations because of the long time needed for these processes to occur. On the other hand, finite element methods, able to describe the process of plastic deformations in materials at realistic stresses, do not include surface properties. The latter are particularly important for the problems where the surface plays crucial role in the studied process, as for instance, in the case of plastic deformations at a nanovoid. In the current study by means of molecular dynamics (MD) and finite element simulations we analyse the stress distribution in single crystal copper containing a nanovoid buried deep under the surface. We have developed a methodology to incorporate the surface effects into the solid mechanics framework by utilizing elastic properties of crystals, pre-calculated using MD simulations. The method leads to computationally efficient stress calculations and can be easily implemented in commercially available finite element software, making it an attractive analysis tool.

Dynamic simulations of geologic materials using combined FEM/DEM/SPH analysis

DOE Office of Scientific and Technical Information (OSTI.GOV)

Morris, J P; Johnson, S M

2008-03-26

An overview of the Lawrence Discrete Element Code (LDEC) is presented, and results from a study investigating the effect of explosive and impact loading on geologic materials using the Livermore Distinct Element Code (LDEC) are detailed. LDEC was initially developed to simulate tunnels and other structures in jointed rock masses using large numbers of polyhedral blocks. Many geophysical applications, such as projectile penetration into rock, concrete targets, and boulder fields, require a combination of continuum and discrete methods in order to predict the formation and interaction of the fragments produced. In an effort to model this class of problems, LDECmore » now includes implementations of Cosserat point theory and cohesive elements. This approach directly simulates the transition from continuum to discontinuum behavior, thereby allowing for dynamic fracture within a combined finite element/discrete element framework. In addition, there are many application involving geologic materials where fluid-structure interaction is important. To facilitate solution of this class of problems a Smooth Particle Hydrodynamics (SPH) capability has been incorporated into LDEC to simulate fully coupled systems involving geologic materials and a saturating fluid. We will present results from a study of a broad range of geomechanical problems that exercise the various components of LDEC in isolation and in tandem.« less

Simulation of Constrained Musculoskeletal Systems in Task Space.

PubMed

Stanev, Dimitar; Moustakas, Konstantinos

2018-02-01

This paper proposes an operational task space formalization of constrained musculoskeletal systems, motivated by its promising results in the field of robotics. The change of representation requires different algorithms for solving the inverse and forward dynamics simulation in the task space domain. We propose an extension to the direct marker control and an adaptation of the computed muscle control algorithms for solving the inverse kinematics and muscle redundancy problems, respectively. Experimental evaluation demonstrates that this framework is not only successful in dealing with the inverse dynamics problem, but also provides an intuitive way of studying and designing simulations, facilitating assessment prior to any experimental data collection. The incorporation of constraints in the derivation unveils an important extension of this framework toward addressing systems that use absolute coordinates and topologies that contain closed kinematic chains. Task space projection reveals a more intuitive encoding of the motion planning problem, allows for better correspondence between observed and estimated variables, provides the means to effectively study the role of kinematic redundancy, and most importantly, offers an abstract point of view and control, which can be advantageous toward further integration with high level models of the precommand level. Task-based approaches could be adopted in the design of simulation related to the study of constrained musculoskeletal systems.

Inertial and viscoelastic forces on rigid colloids in microfluidic channels.

PubMed

Howard, Michael P; Panagiotopoulos, Athanassios Z; Nikoubashman, Arash

2015-06-14

We perform hybrid molecular dynamics simulations to study the flow behavior of rigid colloids dispersed in a dilute polymer solution. The underlying Newtonian solvent and the ensuing hydrodynamic interactions are incorporated through multiparticle collision dynamics, while the constituent polymers are modeled as bead-spring chains, maintaining a description consistent with the colloidal nature of our system. We study the cross-stream migration of the solute particles in slit-like channels for various polymer lengths and colloid sizes and find a distinct focusing onto the channel center under specific solvent and flow conditions. To better understand this phenomenon, we systematically measure the effective forces exerted on the colloids. We find that the migration originates from a competition between viscoelastic forces from the polymer solution and hydrodynamically induced inertial forces. Our simulations reveal a significantly stronger fluctuation of the lateral colloid position than expected from thermal motion alone, which originates from the complex interplay between the colloid and polymer chains.

Study of clathrate hydrates via equilibrium molecular-dynamics simulation employing polarisable and non-polarisable, rigid and flexible water models

DOE Office of Scientific and Technical Information (OSTI.GOV)

Burnham, Christian J., E-mail: christian.burnham@ucd.ie, E-mail: niall.english@ucd.ie; English, Niall J., E-mail: christian.burnham@ucd.ie, E-mail: niall.english@ucd.ie

Equilibrium molecular-dynamics (MD) simulations have been performed on metastable sI and sII polymorphs of empty hydrate lattices, in addition to liquid water and ice Ih. The non-polarisable TIP4P-2005, simple point charge model (SPC), and polarisable Thole-type models (TTM): TTM2, TTM3, and TTM4 water models were used in order to survey the differences between models and to see what differences can be expected when polarisability is incorporated. Rigid and flexible variants were used of each model to gauge the effects of flexibility. Power spectra are calculated and compared to density-of-states spectra inferred from inelastic neutron scattering (INS) measurements. Thermodynamic properties weremore » also calculated, as well as molecular-dipole distributions. It was concluded that TTM models offer optimal fidelity vis-à-vis INS spectra, together with thermodynamic properties, with the flexible TTM2 model offering optimal placement of vibrational modes.« less

A FFT-based formulation for efficient mechanical fields computation in isotropic and anisotropic periodic discrete dislocation dynamics

NASA Astrophysics Data System (ADS)

Bertin, N.; Upadhyay, M. V.; Pradalier, C.; Capolungo, L.

2015-09-01

In this paper, we propose a novel full-field approach based on the fast Fourier transform (FFT) technique to compute mechanical fields in periodic discrete dislocation dynamics (DDD) simulations for anisotropic materials: the DDD-FFT approach. By coupling the FFT-based approach to the discrete continuous model, the present approach benefits from the high computational efficiency of the FFT algorithm, while allowing for a discrete representation of dislocation lines. It is demonstrated that the computational time associated with the new DDD-FFT approach is significantly lower than that of current DDD approaches when large number of dislocation segments are involved for isotropic and anisotropic elasticity, respectively. Furthermore, for fine Fourier grids, the treatment of anisotropic elasticity comes at a similar computational cost to that of isotropic simulation. Thus, the proposed approach paves the way towards achieving scale transition from DDD to mesoscale plasticity, especially due to the method’s ability to incorporate inhomogeneous elasticity.

Experiment and simulation of novel liquid crystal plasma mirrors for high contrast, intense laser pulses

PubMed Central

Poole, P. L.; Krygier, A.; Cochran, G. E.; Foster, P. S.; Scott, G. G.; Wilson, L. A.; Bailey, J.; Bourgeois, N.; Hernandez-Gomez, C.; Neely, D.; Rajeev, P. P.; Freeman, R. R.; Schumacher, D. W.

2016-01-01

We describe the first demonstration of plasma mirrors made using freely suspended, ultra-thin films formed dynamically and in-situ. We also present novel particle-in-cell simulations that for the first time incorporate multiphoton ionization and dielectric models that are necessary for describing plasma mirrors. Dielectric plasma mirrors are a crucial component for high intensity laser applications such as ion acceleration and solid target high harmonic generation because they greatly improve pulse contrast. We use the liquid crystal 8CB and introduce an innovative dynamic film formation device that can tune the film thickness so that it acts as its own antireflection coating. Films can be formed at a prolonged, high repetition rate without the need for subsequent realignment. High intensity reflectance above 75% and low-field reflectance below 0.2% are demonstrated, as well as initial ion acceleration experimental results that demonstrate increased ion energy and yield on shots cleaned with these plasma mirrors. PMID:27557592

Single cell model for simultaneous drug delivery and efflux.

PubMed

Yi, C; Saidel, G M; Gratzl, M

1999-01-01

Multidrug resistance (MDR) of some cancer cells is a major challenge for chemotherapy of systemic cancers to overcome. To experimentally uncover the cellular mechanisms leading to MDR, it is necessary to quantitatively assess both drug influx into, and efflux from, the cells exposed to drug treatment. By using a novel molecular microdelivery system to enforce continuous and adjustable drug influx into single cells by controlled diffusion through a gel plug in a micropipet tip, drug resistance studies can now be performed on the single cell level. Our dynamic model of this scheme incorporates drug delivery, diffusive mixing, and accumulation inside the cytoplasm, and efflux by both passive and active membrane transport. Model simulations using available experimental information on these processes can assist in the design of MDR related experiments on single cancer cells which are expected to lead to a quantitative evaluation of mechanisms. Simulations indicate that drug resistance of a cancer cell can be quantified better by its dynamic response than by steady-state analysis.

Experiment and simulation of novel liquid crystal plasma mirrors for high contrast, intense laser pulses

DOE PAGES

Poole, P. L.; Krygier, A.; Cochran, G. E.; ...

2016-08-25

Here, we describe the first demonstration of plasma mirrors made using freely suspended, ultra-thin films formed dynamically and in-situ. We also present novel particle-in-cell simulations that for the first time incorporate multiphoton ionization and dielectric models that are necessary for describing plasma mirrors. Dielectric plasma mirrors are a crucial component for high intensity laser applications such as ion acceleration and solid target high harmonic generation because they greatly improve pulse contrast. We use the liquid crystal 8CB and introduce an innovative dynamic film formation device that can tune the film thickness so that it acts as its own antireflection coating.more » Films can be formed at a prolonged, high repetition rate without the need for subsequent realignment. High intensity reflectance above 75% and low-field reflectance below 0.2% are demonstrated, as well as initial ion acceleration experimental results that demonstrate increased ion energy and yield on shots cleaned with these plasma mirrors.« less

HOW POPULATION STRUCTURE SHAPES NEIGHBORHOOD SEGREGATION*

PubMed Central

Bruch, Elizabeth E.

2014-01-01

This study investigates how choices about social affiliation based on one attribute can exacerbate or attenuate segregation on another correlated attribute. The specific application is the role of racial and economic factors in generating patterns of racial residential segregation. I identify three population parameters—between-group inequality, within-group inequality, and relative group size—that determine how income inequality between race groups affects racial segregation. I use data from the Panel Study of Income Dynamics to estimate models of individual-level residential mobility, and incorporate these estimates into agent-based models. I then simulate segregation dynamics under alternative assumptions about: (1) the relative size of minority groups; and (2) the degree of correlation between race and income among individuals. I find that income inequality can have offsetting effects at the high and low ends of the income distribution. I demonstrate the empirical relevance of the simulation results using fixed-effects, metro-level regressions applied to 1980-2000 U.S. Census data. PMID:25009360

Effects of encapsulated Lactobacillus acidophilus along with pasteurized longan juice on the colon microbiota residing in a dynamic simulator of the human intestinal microbial ecosystem.

PubMed

Chaikham, Pittaya; Apichartsrangkoon, Arunee

2014-01-01

The effect of encapsulated Lactobacillus acidophilus LA5 along with pasteurized longan juice on the colon microbiota was investigated by applying a dynamic model of the human gastrointestinal tract. Encapsulated L. acidophilus LA5 in pasteurized longan juice or sole encapsulated L. acidophilus LA5 exhibited the efficiency of colonizing the colon and enabling the growth of colon lactobacilli as well as beneficial bifidobacteria but inhibited the growth of fecal coliforms and clostridia. Moreover, these treatments gave rise to a significant increase of lactic acid and short-chain fatty acids such as acetate, propionate, and butyrate. Although acetate displayed the highest quantity, it was likely that after incorporating encapsulated L. acidophilus LA5 plus pasteurized longan juice, quantity of butyrate exceed propionate, and acetate in comparison with their controls. Denaturant gradient gel electrophoresis patterns confirmed that various treatments affected the alteration of microbial community within the simulator of the human intestinal microbial ecosystem.

Estimating the impact of enterprise resource planning project management decisions on post-implementation maintenance costs: a case study using simulation modelling

NASA Astrophysics Data System (ADS)

Fryling, Meg

2010-11-01

Organisations often make implementation decisions with little consideration for the maintenance phase of an enterprise resource planning (ERP) system, resulting in significant recurring maintenance costs. Poor cost estimations are likely related to the lack of an appropriate framework for enterprise-wide pre-packaged software maintenance, which requires an ongoing relationship with the software vendor (Markus, M.L., Tanis, C., and Fenema, P.C., 2000. Multisite ERP implementation. CACM, 43 (4), 42-46). The end result is that critical project decisions are made with little empirical data, resulting in substantial long-term cost impacts. The product of this research is a formal dynamic simulation model that enables theory testing, scenario exploration and policy analysis. The simulation model ERPMAINT1 was developed by combining and extending existing frameworks in several research domains, and by incorporating quantitative and qualitative case study data. The ERPMAINT1 model evaluates tradeoffs between different ERP project management decisions and their impact on post-implementation total cost of ownership (TCO). Through model simulations a variety of dynamic insights were revealed that could assist ERP project managers. Major findings from the simulation show that upfront investments in mentoring and system exposure translate to long-term cost savings. The findings also indicate that in addition to customisations, add-ons have a significant impact on TCO.

Using of porous portion to simulate pulmonary resistance in the computational fluid dynamic models of Fontan connection.

PubMed

Sun, Qi; Liu, Jinlong; Qian, Yi; Hong, Haifa; Liu, Jinfen

2013-01-01

In this study, we performed computational fluid dynamic (CFD) simulations in a patient-specific three-dimensional extracardiac conduit Fontan connection. The pulmonary resistance was incorporated in the CFD model by connecting porous portions in the left and right pulmonary arteries. The pressure in the common atrium was set as boundary conditions at the outlets of the pulmonary arteries. The flow rate in the innominate veins and the inferior vena cava (IVC) was set as inflow boundary conditions. Furthermore, the inflow rate of IVC was increased to 2 and 3 times of that measured to perform another two simulations and the resistance provided by the porous portions was compared among these three conditions. We found out that the pulmonary resistance set as porous portion in the CFD models remains relatively steady despite the change of the inflow rate. We concluded that, in the CFD simulations for the Fontan connections, porous portion could be used to represent pulmonary resistance steadily. The pulmonary resistance and pressure in the common atrium could be acquired directly by clinical examination. The employment of porous portion together with pressure in the common atrium in the CFD model could facilitate and accurate the set of outlet boundary conditions especially for those actual pulmonary flow splits was unpredictable such as virtual operative designs related CFD simulations.

Fluid-structure interaction simulation of floating structures interacting with complex, large-scale ocean waves and atmospheric turbulence with application to floating offshore wind turbines

NASA Astrophysics Data System (ADS)

Calderer, Antoni; Guo, Xin; Shen, Lian; Sotiropoulos, Fotis

2018-02-01

We develop a numerical method for simulating coupled interactions of complex floating structures with large-scale ocean waves and atmospheric turbulence. We employ an efficient large-scale model to develop offshore wind and wave environmental conditions, which are then incorporated into a high resolution two-phase flow solver with fluid-structure interaction (FSI). The large-scale wind-wave interaction model is based on a two-fluid dynamically-coupled approach that employs a high-order spectral method for simulating the water motion and a viscous solver with undulatory boundaries for the air motion. The two-phase flow FSI solver is based on the level set method and is capable of simulating the coupled dynamic interaction of arbitrarily complex bodies with airflow and waves. The large-scale wave field solver is coupled with the near-field FSI solver with a one-way coupling approach by feeding into the latter waves via a pressure-forcing method combined with the level set method. We validate the model for both simple wave trains and three-dimensional directional waves and compare the results with experimental and theoretical solutions. Finally, we demonstrate the capabilities of the new computational framework by carrying out large-eddy simulation of a floating offshore wind turbine interacting with realistic ocean wind and waves.

Vulnerability of carbon storage in North American boreal forests to wildfires during the 21st century

USGS Publications Warehouse

Balshi, M. S.; McGuire, Anthony David; Duffy, P.; Flannigan, M.; Kicklighter, David W.; Melillo, J.

2009-01-01

The boreal forest contains large reserves of carbon. Across this region, wildfires influence the temporal and spatial dynamics of carbon storage. In this study, we estimate fire emissions and changes in carbon storage for boreal North America over the 21st century. We use a gridded data set developed with a multivariate adaptive regression spline approach to determine how area burned varies each year with changing climatic and fuel moisture conditions. We apply the process-based Terrestrial Ecosystem Model to evaluate the role of future fire on the carbon dynamics of boreal North America in the context of changing atmospheric carbon dioxide (CO2) concentration and climate in the A2 and B2 emissions scenarios of the CGCM2 global climate model. Relative to the last decade of the 20th century, decadal total carbon emissions from fire increase by 2.5–4.4 times by 2091–2100, depending on the climate scenario and assumptions about CO2fertilization. Larger fire emissions occur with warmer climates or if CO2 fertilization is assumed to occur. Despite the increases in fire emissions, our simulations indicate that boreal North America will be a carbon sink over the 21st century if CO2 fertilization is assumed to occur in the future. In contrast, simulations excluding CO2 fertilization over the same period indicate that the region will change to a carbon source to the atmosphere, with the source being 2.1 times greater under the warmer A2 scenario than the B2 scenario. To improve estimates of wildfire on terrestrial carbon dynamics in boreal North America, future studies should incorporate the role of dynamic vegetation to represent more accurately post-fire successional processes, incorporate fire severity parameters that change in time and space, account for human influences through increased fire suppression, and integrate the role of other disturbances and their interactions with future fire regime.

Dynamic vs. static social networks in models of parasite transmission: predicting Cryptosporidium spread in wild lemurs.

PubMed

Springer, Andrea; Kappeler, Peter M; Nunn, Charles L

2017-05-01

Social networks provide an established tool to implement heterogeneous contact structures in epidemiological models. Dynamic temporal changes in contact structure and ranging behaviour of wildlife may impact disease dynamics. A consensus has yet to emerge, however, concerning the conditions in which network dynamics impact model outcomes, as compared to static approximations that average contact rates over longer time periods. Furthermore, as many pathogens can be transmitted both environmentally and via close contact, it is important to investigate the relative influence of both transmission routes in real-world populations. Here, we use empirically derived networks from a population of wild primates, Verreaux's sifakas (Propithecus verreauxi), and simulated networks to investigate pathogen spread in dynamic vs. static social networks. First, we constructed a susceptible-exposed-infected-recovered model of Cryptosporidium spread in wild Verreaux's sifakas. We incorporated social and environmental transmission routes and parameterized the model for two different climatic seasons. Second, we used simulated networks and greater variation in epidemiological parameters to investigate the conditions in which dynamic networks produce larger outbreak sizes than static networks. We found that average outbreak size of Cryptosporidium infections in sifakas was larger when the disease was introduced in the dry season than in the wet season, driven by an increase in home range overlap towards the end of the dry season. Regardless of season, dynamic networks always produced larger average outbreak sizes than static networks. Larger outbreaks in dynamic models based on simulated networks occurred especially when the probability of transmission and recovery were low. Variation in tie strength in the dynamic networks also had a major impact on outbreak size, while network modularity had a weaker influence than epidemiological parameters that determine transmission and recovery. Our study adds to emerging evidence that dynamic networks can change predictions of disease dynamics, especially if the disease shows low transmissibility and a long infectious period, and when environmental conditions lead to enhanced between-group contact after an infectious agent has been introduced. © 2016 The Authors. Journal of Animal Ecology published by John Wiley & Sons Ltd on behalf of British Ecological Society.

Simultaneous ion and neutral evaporation in aqueous nanodrops: experiment, theory, and molecular dynamics simulations.

PubMed

Higashi, Hidenori; Tokumi, Takuya; Hogan, Christopher J; Suda, Hiroshi; Seto, Takafumi; Otani, Yoshio

2015-06-28

We use a combination of tandem ion mobility spectrometry (IMS-IMS, with differential mobility analyzers), molecular dynamics (MD) simulations, and analytical models to examine both neutral solvent (H2O) and ion (solvated Na(+)) evaporation from aqueous sodium chloride nanodrops. For experiments, nanodrops were produced via electrospray ionization (ESI) of an aqueous sodium chloride solution. Two nanodrops were examined in MD simulations: a 2500 water molecule nanodrop with 68 Na(+) and 60 Cl(-) ions (an initial net charge of z = +8), and (2) a 1000 water molecule nanodrop with 65 Na(+) and 60 Cl(-) ions (an initial net charge of z = +5). Specifically, we used MD simulations to examine the validity of a model for the neutral evaporation rate incorporating both the Kelvin (surface curvature) and Thomson (electrostatic) influences, while both MD simulations and experimental measurements were compared to predictions of the ion evaporation rate equation of Labowsky et al. [Anal. Chim. Acta, 2000, 406, 105-118]. Within a single fit parameter, we find excellent agreement between simulated and modeled neutral evaporation rates for nanodrops with solute volume fractions below 0.30. Similarly, MD simulation inferred ion evaporation rates are in excellent agreement with predictions based on the Labowsky et al. equation. Measurements of the sizes and charge states of ESI generated NaCl clusters suggest that the charge states of these clusters are governed by ion evaporation, however, ion evaporation appears to have occurred with lower activation energies in experiments than was anticipated based on analytical calculations as well as MD simulations. Several possible reasons for this discrepancy are discussed.

Force-deflection behavior of piezoelectric actuators

NASA Astrophysics Data System (ADS)

Singh, Ashok K.; Nagpal, Pawan

2001-11-01

In the present endeavour, force - deflection behavior of various piezoelectric actuator configurations has been analyzed for performance comparison. The response of stack actuator has been simulated using MATLAB Simulink, in a stack actuator-pendulum configuration. During simulation, stack actuator has been used in charge control feedback mode, because of the advantage of low hysteresis, and high linearity. The model incorporates three compensation blocks, viz 1) a PID position controller, 2) a PI piezoelectric current controller, and 3) a dynamic force feedback. A typical stack actuator, having 130 layers, 1.20x10-4 m thickness, 3.46x10-5m2 cross sectional area, of PZT-5H type, has been utilized for simulation. The response of the system has been tested by applying a sinusoidal input of frequency 500 Hz, and waveform amplitude of 1x10-3V.

Method of simulation and visualization of FDG metabolism based on VHP image

NASA Astrophysics Data System (ADS)

Cui, Yunfeng; Bai, Jing

2005-04-01

FDG ([18F] 2-fluoro-2-deoxy-D-glucose) is the typical tracer used in clinical PET (positron emission tomography) studies. The FDG-PET is an important imaging tool for early diagnosis and treatment of malignant tumor and functional disease. The main purpose of this work is to propose a method that represents FDG metabolism in human body through the simulation and visualization of 18F distribution process dynamically based on the segmented VHP (Visible Human Project) image dataset. First, the plasma time-activity curve (PTAC) and the tissues time-activity curves (TTAC) are obtained from the previous studies and the literatures. According to the obtained PTAC and TTACs, a set of corresponding values are assigned to the segmented VHP image, Thus a set of dynamic images are derived to show the 18F distribution in the concerned tissues for the predetermined sampling schedule. Finally, the simulated FDG distribution images are visualized in 3D and 2D formats, respectively, incorporated with principal interaction functions. As compared with original PET image, our visualization result presents higher resolution because of the high resolution of VHP image data, and show the distribution process of 18F dynamically. The results of our work can be used in education and related research as well as a tool for the PET operator to design their PET experiment program.

Interplay between inhibited transport and reaction in nanoporous materials

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ackerman, David Michael

2013-01-01

This work presents a detailed formulation of reaction and diffusion dynamics of molecules in confined pores such as mesoporous silica and zeolites. A general reaction-diffusion model and discrete Monte Carlo simulations are presented. Both transient and steady state behavior is covered. Failure of previous mean-field models for these systems is explained and discussed. A coarse-grained, generalized hydrodynamic model is developed that accurately captures the interplay between reaction and restricted transport in these systems. This method incorporates the non-uniform chemical diffusion behavior present in finite pores with multi-component diffusion. Two methods of calculating these diffusion values are developed: a random walkmore » based approach and a driven diffusion model based on an extension of Fick's law. The effects of reaction, diffusion, pore length, and catalytic site distribution are investigated. In addition to strictly single file motion, quasi-single file diffusion is incorporated into the model to match a range of experimental systems. The connection between these experimental systems and model parameters is made through Langevin dynamics modeling of particles in confined pores.« less

Statistical mechanical models for dissociative adsorption of O2 on metal(100) surfaces with blocking, steering, and funneling

DOE Office of Scientific and Technical Information (OSTI.GOV)

Evans, James W.; Liu, Da-Jiang

We develop statistical mechanical models amenable to analytic treatment for the dissociative adsorption of O2 at hollow sites on fcc(100) metal surfaces. The models incorporate exclusion of nearest-neighbor pairs of adsorbed O. However, corresponding simple site-blocking models, where adsorption requires a large ensemble of available sites, exhibit an anomalously fast initial decrease in sticking. Thus, in addition to blocking, our models also incorporate more facile adsorption via orientational steering and funneling dynamics (features supported by ab initio Molecular Dynamics studies). Behavior for equilibrated adlayers is distinct from those with finite adspecies mobility. We focus on the low-temperature limited-mobility regime wheremore » analysis of the associated master equations readily produces exact results for both short- and long-time behavior. Kinetic Monte Carlo simulation is also utilized to provide a more complete picture of behavior. These models capture both the initial decrease and the saturation of the experimentally observed sticking versus coverage, as well as features of non-equilibrium adlayer ordering as assessed by surface-sensitive diffraction.« less

Statistical mechanical models for dissociative adsorption of O{sub 2} on metal(100) surfaces with blocking, steering, and funneling

DOE Office of Scientific and Technical Information (OSTI.GOV)

Evans, James W.; Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011; Liu, Da-Jiang

We develop statistical mechanical models amenable to analytic treatment for the dissociative adsorption of O{sub 2} at hollow sites on fcc(100) metal surfaces. The models incorporate exclusion of nearest-neighbor pairs of adsorbed O. However, corresponding simple site-blocking models, where adsorption requires a large ensemble of available sites, exhibit an anomalously fast initial decrease in sticking. Thus, in addition to blocking, our models also incorporate more facile adsorption via orientational steering and funneling dynamics (features supported by ab initio Molecular Dynamics studies). Behavior for equilibrated adlayers is distinct from those with finite adspecies mobility. We focus on the low-temperature limited-mobility regimemore » where analysis of the associated master equations readily produces exact results for both short- and long-time behavior. Kinetic Monte Carlo simulation is also utilized to provide a more complete picture of behavior. These models capture both the initial decrease and the saturation of the experimentally observed sticking versus coverage, as well as features of non-equilibrium adlayer ordering as assessed by surface-sensitive diffraction.« less

[Innovations in continuing/permanent education methods for the intensive care nurses].

PubMed

Vázquez Guillamet, B; Guillamet Lloveras, A; Martínez Estalella, G; Pérez Ramírez, F

2014-01-01

Intensive care nursing is carried out in a dynamic environment characterized by the continuous incorporation of new technologies, approaches to care and a request for safety, participation and transparency by the public. Continuing/permanent intensive care nursing training in the acquisition of new competencies is key in this setting. In order to achieve this goal, simulation and problem based learning should be incorporated as essential methodologies to teach these skills. At the same time research should be done on which attitudes, competences, and knowledge are necessary to increase their intellectual knowledge. The core characteristics of ICU and its nursing should allow a deep change in their approach to continuing/permanent nursing education. Copyright © 2013 Elsevier España, S.L. y SEEIUC. All rights reserved.

Model reference adaptive control of flexible robots in the presence of sudden load changes

NASA Technical Reports Server (NTRS)

Steinvorth, Rodrigo; Kaufman, Howard; Neat, Gregory

1991-01-01

Direct command generator tracker based model reference adaptive control (MRAC) algorithms are applied to the dynamics for a flexible-joint arm in the presence of sudden load changes. Because of the need to satisfy a positive real condition, such MRAC procedures are designed so that a feedforward augmented output follows the reference model output, thus, resulting in an ultimately bounded rather than zero output error. Thus, modifications are suggested and tested that: (1) incorporate feedforward into the reference model's output as well as the plant's output, and (2) incorporate a derivative term into only the process feedforward loop. The results of these simulations give a response with zero steady state model following error, and thus encourage further use of MRAC for more complex flexibile robotic systems.

Numerical simulation of hypersonic inlet flows with equilibrium or finite rate chemistry

NASA Technical Reports Server (NTRS)

Yu, Sheng-Tao; Hsieh, Kwang-Chung; Shuen, Jian-Shun; Mcbride, Bonnie J.

1988-01-01

An efficient numerical program incorporated with comprehensive high temperature gas property models has been developed to simulate hypersonic inlet flows. The computer program employs an implicit lower-upper time marching scheme to solve the two-dimensional Navier-Stokes equations with variable thermodynamic and transport properties. Both finite-rate and local-equilibrium approaches are adopted in the chemical reaction model for dissociation and ionization of the inlet air. In the finite rate approach, eleven species equations coupled with fluid dynamic equations are solved simultaneously. In the local-equilibrium approach, instead of solving species equations, an efficient chemical equilibrium package has been developed and incorporated into the flow code to obtain chemical compositions directly. Gas properties for the reaction products species are calculated by methods of statistical mechanics and fit to a polynomial form for C(p). In the present study, since the chemical reaction time is comparable to the flow residence time, the local-equilibrium model underpredicts the temperature in the shock layer. Significant differences of predicted chemical compositions in shock layer between finite rate and local-equilibrium approaches have been observed.

Octree-based, GPU implementation of a continuous cellular automaton for the simulation of complex, evolving surfaces

NASA Astrophysics Data System (ADS)

Ferrando, N.; Gosálvez, M. A.; Cerdá, J.; Gadea, R.; Sato, K.

2011-03-01

Presently, dynamic surface-based models are required to contain increasingly larger numbers of points and to propagate them over longer time periods. For large numbers of surface points, the octree data structure can be used as a balance between low memory occupation and relatively rapid access to the stored data. For evolution rules that depend on neighborhood states, extended simulation periods can be obtained by using simplified atomistic propagation models, such as the Cellular Automata (CA). This method, however, has an intrinsic parallel updating nature and the corresponding simulations are highly inefficient when performed on classical Central Processing Units (CPUs), which are designed for the sequential execution of tasks. In this paper, a series of guidelines is presented for the efficient adaptation of octree-based, CA simulations of complex, evolving surfaces into massively parallel computing hardware. A Graphics Processing Unit (GPU) is used as a cost-efficient example of the parallel architectures. For the actual simulations, we consider the surface propagation during anisotropic wet chemical etching of silicon as a computationally challenging process with a wide-spread use in microengineering applications. A continuous CA model that is intrinsically parallel in nature is used for the time evolution. Our study strongly indicates that parallel computations of dynamically evolving surfaces simulated using CA methods are significantly benefited by the incorporation of octrees as support data structures, substantially decreasing the overall computational time and memory usage.

DynaSim: A MATLAB Toolbox for Neural Modeling and Simulation

PubMed Central

Sherfey, Jason S.; Soplata, Austin E.; Ardid, Salva; Roberts, Erik A.; Stanley, David A.; Pittman-Polletta, Benjamin R.; Kopell, Nancy J.

2018-01-01

DynaSim is an open-source MATLAB/GNU Octave toolbox for rapid prototyping of neural models and batch simulation management. It is designed to speed up and simplify the process of generating, sharing, and exploring network models of neurons with one or more compartments. Models can be specified by equations directly (similar to XPP or the Brian simulator) or by lists of predefined or custom model components. The higher-level specification supports arbitrarily complex population models and networks of interconnected populations. DynaSim also includes a large set of features that simplify exploring model dynamics over parameter spaces, running simulations in parallel using both multicore processors and high-performance computer clusters, and analyzing and plotting large numbers of simulated data sets in parallel. It also includes a graphical user interface (DynaSim GUI) that supports full functionality without requiring user programming. The software has been implemented in MATLAB to enable advanced neural modeling using MATLAB, given its popularity and a growing interest in modeling neural systems. The design of DynaSim incorporates a novel schema for model specification to facilitate future interoperability with other specifications (e.g., NeuroML, SBML), simulators (e.g., NEURON, Brian, NEST), and web-based applications (e.g., Geppetto) outside MATLAB. DynaSim is freely available at http://dynasimtoolbox.org. This tool promises to reduce barriers for investigating dynamics in large neural models, facilitate collaborative modeling, and complement other tools being developed in the neuroinformatics community. PMID:29599715

DynaSim: A MATLAB Toolbox for Neural Modeling and Simulation.

PubMed

Sherfey, Jason S; Soplata, Austin E; Ardid, Salva; Roberts, Erik A; Stanley, David A; Pittman-Polletta, Benjamin R; Kopell, Nancy J

2018-01-01

DynaSim is an open-source MATLAB/GNU Octave toolbox for rapid prototyping of neural models and batch simulation management. It is designed to speed up and simplify the process of generating, sharing, and exploring network models of neurons with one or more compartments. Models can be specified by equations directly (similar to XPP or the Brian simulator) or by lists of predefined or custom model components. The higher-level specification supports arbitrarily complex population models and networks of interconnected populations. DynaSim also includes a large set of features that simplify exploring model dynamics over parameter spaces, running simulations in parallel using both multicore processors and high-performance computer clusters, and analyzing and plotting large numbers of simulated data sets in parallel. It also includes a graphical user interface (DynaSim GUI) that supports full functionality without requiring user programming. The software has been implemented in MATLAB to enable advanced neural modeling using MATLAB, given its popularity and a growing interest in modeling neural systems. The design of DynaSim incorporates a novel schema for model specification to facilitate future interoperability with other specifications (e.g., NeuroML, SBML), simulators (e.g., NEURON, Brian, NEST), and web-based applications (e.g., Geppetto) outside MATLAB. DynaSim is freely available at http://dynasimtoolbox.org. This tool promises to reduce barriers for investigating dynamics in large neural models, facilitate collaborative modeling, and complement other tools being developed in the neuroinformatics community.

Six-degree-of-freedom guidance and control-entry analysis of the HL-20

NASA Technical Reports Server (NTRS)

Powell, Richard W.

1993-01-01

The ability of the HL-20 lifting body to fly has been evaluated for an automated entry from atmospheric interface to landing. This evaluation was required to demonstrate that not only successful touchdown conditions would be possible for this low lift-to-drag-ratio vehicle, but also the vehicle would not exceed its design dynamic pressure limit of 400 psf during entry. This dynamic pressure constraint limit, coupled with limited available pitch-control authority at low supersonic speeds, restricts the available maneuvering capability for the HL-20 to acquire the runway. One result of this analysis was that this restrictive maneuvering capability does not allow the use of a model-following atmospheric entry-guidance algorithm, such as that used by the Space Shuttle, but instead requires a more adaptable guidance algorithm. Therefore, for this analysis, a predictor-corrector guidance algorithm was developed that would provide successful touchdown conditions while not violating the dynamic pressure constraint. A flight-control system was designed and incorporated, along with the predictor-corrector guidance algorithm, into a six-DOF simulation. which showed that the HL-20 remained controllable and could reach the landing site and execute a successful landing under all off-nominal conditions simulated.

Refined BCF-type boundary conditions for mesoscale surface step dynamics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhao, Renjie; Ackerman, David M.; Evans, James W.

Deposition on a vicinal surface with alternating rough and smooth steps is described by a solid-on-solid model with anisotropic interactions. Kinetic Monte Carlo (KMC) simulations of the model reveal step pairing in the absence of any additional step attachment barriers. We explore the description of this behavior within an analytic Burton-Cabrera-Frank (BCF)-type step dynamics treatment. Without attachment barriers, conventional kinetic coefficients for the rough and smooth steps are identical, as are the predicted step velocities for a vicinal surface with equal terrace widths. However, we determine refined kinetic coefficients from a two-dimensional discrete deposition-diffusion equation formalism which accounts for stepmore » structure. These coefficients are generally higher for rough steps than for smooth steps, reflecting a higher propensity for capture of diffusing terrace adatoms due to a higher kink density. Such refined coefficients also depend on the local environment of the step and can even become negative (corresponding to net detachment despite an excess adatom density) for a smooth step in close proximity to a rough step. Incorporation of these refined kinetic coefficients into a BCF-type step dynamics treatment recovers quantitatively the mesoscale step-pairing behavior observed in the KMC simulations.« less

Refined BCF-type boundary conditions for mesoscale surface step dynamics

DOE PAGES

Zhao, Renjie; Ackerman, David M.; Evans, James W.

2015-06-24

Deposition on a vicinal surface with alternating rough and smooth steps is described by a solid-on-solid model with anisotropic interactions. Kinetic Monte Carlo (KMC) simulations of the model reveal step pairing in the absence of any additional step attachment barriers. We explore the description of this behavior within an analytic Burton-Cabrera-Frank (BCF)-type step dynamics treatment. Without attachment barriers, conventional kinetic coefficients for the rough and smooth steps are identical, as are the predicted step velocities for a vicinal surface with equal terrace widths. However, we determine refined kinetic coefficients from a two-dimensional discrete deposition-diffusion equation formalism which accounts for stepmore » structure. These coefficients are generally higher for rough steps than for smooth steps, reflecting a higher propensity for capture of diffusing terrace adatoms due to a higher kink density. Such refined coefficients also depend on the local environment of the step and can even become negative (corresponding to net detachment despite an excess adatom density) for a smooth step in close proximity to a rough step. Incorporation of these refined kinetic coefficients into a BCF-type step dynamics treatment recovers quantitatively the mesoscale step-pairing behavior observed in the KMC simulations.« less

Musculoskeletal multibody dynamics simulation of the contact mechanics and kinematics of a natural knee joint during a walking cycle.

PubMed

Hu, Jiayu; Chen, Zhenxian; Xin, Hua; Zhang, Qida; Jin, Zhongmin

2018-05-01

Detailed knowledge of the in vivo loading and kinematics in the knee joint is essential to understand its normal functions and the aetiology of osteoarthritis. Computer models provide a viable non-invasive solution for estimating joint loading and kinematics during different physiological activities. However, the joint loading and kinematics of the tibiofemoral and patellofemoral joints during a gait cycle were not typically investigated concurrently in previous computational simulations. In this study, a natural knee architecture was incorporated into a lower extremity musculoskeletal multibody dynamics model based on a force-dependent kinematics approach to investigate the contact mechanics and kinematics of a natural knee joint during a walking cycle. Specifically, the contact forces between the femoral/tibial articular cartilages and menisci and between the femoral and tibial/patellar articular cartilages were quantified. The contact forces and kinematics of the tibiofemoral and patellofemoral joints and the muscle activations and ligament forces were predicted simultaneously with a reasonable level of accuracy. The developed musculoskeletal multibody dynamics model with a natural knee architecture can serve as a potential platform for assisting clinical decision-making and postoperative rehabilitation planning.

Investigation of Inhibition Mechanism of Chemokine Receptor CCR5 by Micro-second Molecular Dynamics Simulations.

PubMed

Salmas, Ramin Ekhteiari; Yurtsever, Mine; Durdagi, Serdar

2015-08-24

Chemokine receptor 5 (CCR5) belongs to G protein coupled receptors (GPCRs) and plays an important role in treatment of human immunodeficiency virus (HIV) infection since HIV uses CCR5 protein as a co-receptor. Recently, the crystal structure of CCR5-bound complex with an approved anti-retroviral drug (maroviroc) was resolved. During the crystallization procedure, amino acid residues (i.e., Cys224, Arg225, Asn226 and Glu227) at the third intra-cellular loop were replaced by the rubredoxin for stability reasons. In the current study, we aimed to understand the impact of the incorporated rubredoxin on the conformations of TM domains of the target protein. For this reason, rubredoxin was deleted from the crystal structure and the missing amino acids were engineered. The resultant structure was subjected to long (μs) molecular dynamics (MD) simulations to shed light into the inhibitory mechanism. The derived model structure displayed a significant deviation in the cytoplasmic domain of TM5 and IC3 in the absence of rubredoxin. The principal component analyses (PCA) and MD trajectory analyses revealed important structural and dynamical differences at apo and holo forms of the CCR5.

An operating principle of the turtle utricle to detect wide dynamic range.

PubMed

Nam, Jong-Hoon

2018-03-01

The utricle encodes both static information such as head orientation, and dynamic information such as vibrations. It is not well understood how the utricle can encode both static and dynamic information for a wide dynamic range (from <0.05 to >2 times the gravitational acceleration; from DC to > 1000 Hz vibrations). Using computational models of the hair cells in the turtle utricle, this study presents an explanation on how the turtle utricle encodes stimulations over such a wide dynamic range. Two hair bundles were modeled using the finite element method-one representing the striolar hair cell (Cell S), and the other representing the medial extrastriolar hair cell (Cell E). A mechano-transduction (MET) channel model was incorporated to compute MET current (i MET ) due to hair bundle deflection. A macro-mechanical model of the utricle was used to compute otoconial motions from head accelerations (a Head ). According to known anatomical data, Cell E has a long kinocilium that is embedded into the stiff otoconial layer. Unlike Cell E, the hair bundle of Cell S falls short of the otoconial layer. Considering such difference in the mechanical connectivity between the hair cell bundle and the otoconial layer, three cases were simulated: Cell E displacement-clamped, Cell S viscously-coupled, and Cell S displacement-clamped. Head accelerations at different amplitude levels and different frequencies were simulated for the three cases. When a realistic head motion was simulated, Cell E was responsive to head orientation, while the viscously-coupled Cell S was responsive to fast head motion imitating the feeding strike of a turtle. Copyright © 2017 Elsevier B.V. All rights reserved.

Using the tools of the trade to understand plasma interactions at Jupiter and Saturn

NASA Astrophysics Data System (ADS)

Kivelson, Margaret G.

2017-10-01

For more than half a century, we have been learning how magnetospheres work. Fluid motions and electromagnetic interactions combine to produce the plasma and field environment of a planet. Kinetic responses often control the dynamics. Initial descriptions of the terrestrial magnetosphere were often theoretical (e.g., Chapman and Ferraro, Dungey) before an explosion of spacecraft data provided an atlas of the system and its temporal variations. The basic structure and dynamics of the terrestrial magnetosphere are now largely understood. A different situation exists for the magnetospheres of Jupiter, Saturn, and their moons. Data acquired from spacecraft flybys or from orbit have characterized many aspects of these systems, but measurements are far more limited than at Earth both in space and in time. Even after Cassini’s mission to Saturn and Juno’s prime mission at Jupiter have ended, large regions in the plasma environments of these planets will remain unexplored. No monitors are available to characterize the upstream solar wind. Theory is challenged by the complexity introduced by dynamical effects of the planets’ rapid rotation and the unfamiliar parameter regimes governing interactions with their large moons. Simulation has come to the rescue, providing computational models designed to incorporate the effects of rotation or to describe moon-magnetosphere interactions. Yet simulations must be viewed with appropriate skepticism as they invariably require some compromise with reality. This talk will describe a symbiotic approach to understanding the dynamics of giant planet magnetospheres and the plasma interactions between magnetospheric plasma and large moons. Data acquired along a spacecraft trajectory are compared with values extracted from a virtual spacecraft moving through the same path in the simulation. If results are similar, we use the simulation to identify the processes responsible for puzzling aspects of the signatures. If results differ, modifications of the simulation, such as changed boundary conditions, can improve agreement and provide more convincing insight into the properties of the systems.

Dynamic Simulations for the Seismic Behavior on the Shallow Part of the Fault Plane in the Subduction Zone during Mega-Thrust Earthquakes

NASA Astrophysics Data System (ADS)

Tsuda, K.; Dorjapalam, S.; Dan, K.; Ogawa, S.; Watanabe, T.; Uratani, H.; Iwase, S.

2012-12-01

The 2011 Tohoku-Oki earthquake (M9.0) produced some distinct features such as huge slips on the order of several ten meters around the shallow part of the fault and different areas with radiating seismic waves for different periods (e.g., Lay et al., 2012). These features, also reported during the past mega-thrust earthquakes in the subduction zone such as the 2004 Sumatra earthquake (M9.2) and the 2010 Chile earthquake (M8.8), get attentions as the distinct features if the rupture of the mega-thrust earthquakes reaches to the shallow part of the fault plane. Although various kinds of observations for the seismic behavior (rupture process and ground motion characteristics etc.) on the shallow part of the fault plane during the mega-trust earthquakes have been reported, the number of analytical or numerical studies based on dynamic simulation is still limited. Wendt et al. (2009), for example, revealed that the different distribution of initial stress produces huge differences in terms of the seismic behavior and vertical displacements on the surface. In this study, we carried out the dynamic simulations in order to get a better understanding about the seismic behavior on the shallow part of the fault plane during mega-thrust earthquakes. We used the spectral element method (Ampuero, 2009) that is able to incorporate the complex fault geometry into simulation as well as to save computational resources. The simulation utilizes the slip-weakening law (Ida, 1972). In order to get a better understanding about the seismic behavior on the shallow part of the fault plane, some parameters controlling seismic behavior for dynamic faulting such as critical slip distance (Dc), initial stress conditions and friction coefficients were changed and we also put the asperity on the fault plane. These understandings are useful for the ground motion prediction for future mega-thrust earthquakes such as the earthquakes along the Nankai Trough.

Time-varying Atmospheric Circulation Patterns Caused by N2 Condensation Flows on a Simulated Triton Atmosphere

NASA Astrophysics Data System (ADS)

Miller, C.; Chanover, N.; Murphy, J. R.; Zalucha, A. M.

2011-12-01

Triton and Pluto are two members of a possible class of bodies with an N2 frost covered surface in vapor-pressure equilibrium with a predominately N2 atmosphere. Modeling the dynamics of such an atmosphere is useful for several reasons. First, winds on Triton were inferred from images of surface streaks and active plumes visible at the time of the Voyager 2 flyby in August 1989. Dynamic atmospheric simulations can reveal the seasonal conditions under which such winds would arise and therefore how long before the Voyager 2 encounter the ground streaks may have been deposited. Second, atmospheric conditions on Pluto at the time of the New Horizons flyby are expected to be similar to those on Triton. Therefore, a dynamical model of a cold, thin N2 atmosphere can be used to predict wind speed and direction on Pluto during the New Horizons encounter with the Pluto/Charon system in July 2015. We used a modified version of the NASA Ames Mars General Circulation Model, version 2.0, to model an N2 atmosphere in contact with N2 surface frosts. We altered the Ames GCM to simulate conditions found on Triton. These alterations included changing the size, rotation rate, orbital inclination, surface gravity, and distance to the Sun of the parent body to model the proper time-varying insolation. We defined the gas properties for an N2 atmosphere, including values for latent heat, specific heat, and the vapor pressure-temperature relationship for N2 frosts. Our simulations assumed an N2 atmosphere with an initial average surface pressure of 18 microbars and we chose N2 frost albedo and emissivity values that resulted in a stable surface pressure over time. We incorporated a 190-meter deep ten-layer water-ice subsurface layer covered with a 20-centimeter global layer of N2 frost. Our simulations did not include atmospheric radiative heat transfer, but did include conduction, convection, and surface-boundary layer heating. We ran simulations of 100 Triton days at 10 points along Triton's orbit between the 1952 equinox and the 2000 southern summer solstice to examine seasonal changes in the condensation flow. We will present results from these simulations and discuss the interplay between sub-surface heat conduction, N2 frost phase changes, and atmospheric dynamics. We will also compare these results to those obtained under two other initial surface conditions - no N2 frost layer, and a global N2 frost layer with sublimation and condensation inhibited. These simulations provide a baseline for disentangling the respective roles of subsurface heating, local atmospheric mass change through surface frost sublimation and condensation, and the vapor pressure-temperature relationship for N2 frost. We will also present results of simulations incorporating a Newtonian thermal relaxation scheme with temperature-pressure profiles derived from a 2-D radiative-conductive model. Finally, we will compare our simulation results under conditions equivalent to those at the time of the Voyager 2 flyby to the wind field inferred by the pattern of ground streaks seen on Triton. This study was funded by a NASA Earth and Space Science Fellowship through grant number NNX09AQ96H.

Modeling the emission, transport and deposition of contaminated dust from a mine tailing site.

PubMed

Stovern, Michael; Betterton, Eric A; Sáez, A Eduardo; Villar, Omar Ignacio Felix; Rine, Kyle P; Russell, Mackenzie R; King, Matt

2014-01-01

Mining operations are potential sources of airborne particulate metal and metalloid contaminants through both direct smelter emissions and wind erosion of mine tailings. The warmer, drier conditions predicted for the Southwestern US by climate models may make contaminated atmospheric dust and aerosols increasingly important, due to potential deleterious effects on human health and ecology. Dust emissions and dispersion of contaminants from the Iron King Mine tailings in Dewey-Humboldt, Arizona, a Superfund site, are currently being investigated through in situ field measurements and computational fluid dynamics modeling. These tailings are significantly contaminated with lead and arsenic with an average soil concentration of 1616 and 1420 ppm, respectively. Similar levels of these contaminants have also been measured in soil samples taken from the area surrounding the mine tailings. Using a computational fluid dynamics model, we have been able to model dust transport from the mine tailings to the surrounding region. The model includes a distributed Eulerian model to simulate fine aerosol transport and a Lagrangian approach to model fate and transport of larger particles. In order to improve the accuracy of the dust transport simulations both regional topographical features and local weather patterns have been incorporated into the model simulations.

Feedback control of an electrorheological long-stroke vibration damper

NASA Astrophysics Data System (ADS)

Sims, Neil D.; Stanway, Roger; Johnson, Andrew R.; Peel, David J.; Bullough, William A.

1999-06-01

It is widely acknowledged that the inherent non-linearity of smart fluid dampers is inhibiting the development of effective control regimes, and mass-production devices. In an earlier publication, an innovative solution to this problem was presented -- using a simple feedback control strategy to linearize the response. The study used a quasi-steady model of a long-stroke Electrorheological damper, and showed how proportional feedback control could linearize the simulated response. However, this initial research did not consider the dynamics of the damper's behavior, and so the development of a more advanced model has been necessary. In this article, the authors present an extension to this earlier study, using a model of the damper's response that is capable of accurately predicting the dynamic response of the damper. To introduce the topic, the electrorheological long-stroke damper test rig is described, and an overview of the earlier study is given. The advanced model is then derived, and its predictions are compared to experimental data from the test rig. This model is then incorporated into the feedback control simulations, and it is shown how the control strategy is still able to linearize the response in simulations.

Challenges in first-principles NPT molecular dynamics of soft porous crystals: A case study on MIL-53(Ga)

NASA Astrophysics Data System (ADS)

Haigis, Volker; Belkhodja, Yacine; Coudert, François-Xavier; Vuilleumier, Rodolphe; Boutin, Anne

2014-08-01

Soft porous crystals present a challenge to molecular dynamics simulations with flexible size and shape of the simulation cell (i.e., in the NPT ensemble), since their framework responds very sensitively to small external stimuli. Hence, all interactions have to be described very accurately in order to obtain correct equilibrium structures. Here, we report a methodological study on the nanoporous metal-organic framework MIL-53(Ga), which undergoes a large-amplitude transition between a narrow- and a large-pore phase upon a change in temperature. Since this system has not been investigated by density functional theory (DFT)-based NPT simulations so far, we carefully check the convergence of the stress tensor with respect to computational parameters. Furthermore, we demonstrate the importance of dispersion interactions and test two different ways of incorporating them into the DFT framework. As a result, we propose two computational schemes which describe accurately the narrow- and the large-pore phase of the material, respectively. These schemes can be used in future work on the delicate interplay between adsorption in the nanopores and structural flexibility of the host material.

Advanced Stirling Convertor Dynamic Test Approach and Results

NASA Technical Reports Server (NTRS)

Meer, David W.; Hill, Dennis; Ursic, Joseph

2009-01-01

The U.S. Department of Energy (DOE), Lockheed Martin (LM), and NASA Glenn Research Center (GRC) have been developing the Advanced Stirling Radioisotope Generator (ASRG) for use as a power system for space science missions. As part of the extended operation testing of this power system, the Advanced Stirling Converters (ASC) at NASA John H. Glenn Research Center undergo a vibration test sequence intended to simulate the vibration history of an ASC used in an ASRG for a space mission. This sequence includes testing at Workmanship and Flight Acceptance levels interspersed with periods of extended operation to simulate pre and post fueling. The final step in the test sequence utilizes additional testing at Flight Acceptance levels to simulate launch. To better replicate the acceleration profile seen by an ASC incorporated into an ASRG, the input spectra used in testing the convertors was modified based on dynamic testing of the ASRG Engineering Unit ( ASRG-EU) at Lockheed Martin. This paper presents the vibration test plan for current and future ASC units, including the modified input spectra, and the results of recent tests using these spectra. The test results include data from several accelerometers mounted on the convertors as well as the piston position and output power variables.

Adaptive Control Based Harvesting Strategy for a Predator-Prey Dynamical System.

PubMed

Sen, Moitri; Simha, Ashutosh; Raha, Soumyendu

2018-04-23

This paper deals with designing a harvesting control strategy for a predator-prey dynamical system, with parametric uncertainties and exogenous disturbances. A feedback control law for the harvesting rate of the predator is formulated such that the population dynamics is asymptotically stabilized at a positive operating point, while maintaining a positive, steady state harvesting rate. The hierarchical block strict feedback structure of the dynamics is exploited in designing a backstepping control law, based on Lyapunov theory. In order to account for unknown parameters, an adaptive control strategy has been proposed in which the control law depends on an adaptive variable which tracks the unknown parameter. Further, a switching component has been incorporated to robustify the control performance against bounded disturbances. Proofs have been provided to show that the proposed adaptive control strategy ensures asymptotic stability of the dynamics at a desired operating point, as well as exact parameter learning in the disturbance-free case and learning with bounded error in the disturbance prone case. The dynamics, with uncertainty in the death rate of the predator, subjected to a bounded disturbance has been simulated with the proposed control strategy.

Structure and Dynamics of Ionic Block Copolymer Melts: Computational Study

DOE PAGES

Aryal, Dipak; Agrawal, Anupriya; Perahia, Dvora; ...

2017-09-06

Structure and dynamics of melts of copolymers with an ABCBA topology, where C is an ionizable block, have been studied by fully atomistic molecular dynamics (MD) simulations. Introducing an ionizable block for functionality adds a significant element to the coupled set of interactions that determine the structure and dynamics of the macromolecule. The polymer consists of a randomly sulfonated polystyrene C block tethered to a flexible poly(ethylene-r-propylene) bridge B and end-capped with poly(tert-butylstyrene) A. The chemical structure and topology of these polymers constitute a model for incorporation of ionic blocks within a framework that provides tactility and mechanical stability. Heremore » in this paper we resolve the structure and dynamics of a structured polymer on the nanoscale constrained by ionic clusters. We find that the melts form intertwined networks of the A and C blocks independent of the degree of sulfonation of the C block with no long-range order. The cluster cohesiveness and morphology affect both macroscopic translational motion and segmental dynamics of all the blocks.« less

Structure and Dynamics of Ionic Block Copolymer Melts: Computational Study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Aryal, Dipak; Agrawal, Anupriya; Perahia, Dvora

Structure and dynamics of melts of copolymers with an ABCBA topology, where C is an ionizable block, have been studied by fully atomistic molecular dynamics (MD) simulations. Introducing an ionizable block for functionality adds a significant element to the coupled set of interactions that determine the structure and dynamics of the macromolecule. The polymer consists of a randomly sulfonated polystyrene C block tethered to a flexible poly(ethylene-r-propylene) bridge B and end-capped with poly(tert-butylstyrene) A. The chemical structure and topology of these polymers constitute a model for incorporation of ionic blocks within a framework that provides tactility and mechanical stability. Heremore » in this paper we resolve the structure and dynamics of a structured polymer on the nanoscale constrained by ionic clusters. We find that the melts form intertwined networks of the A and C blocks independent of the degree of sulfonation of the C block with no long-range order. The cluster cohesiveness and morphology affect both macroscopic translational motion and segmental dynamics of all the blocks.« less

A Dynamic Finite Element Method for Simulating the Physics of Faults Systems

NASA Astrophysics Data System (ADS)

Saez, E.; Mora, P.; Gross, L.; Weatherley, D.

2004-12-01

We introduce a dynamic Finite Element method using a novel high level scripting language to describe the physical equations, boundary conditions and time integration scheme. The library we use is the parallel Finley library: a finite element kernel library, designed for solving large-scale problems. It is incorporated as a differential equation solver into a more general library called escript, based on the scripting language Python. This library has been developed to facilitate the rapid development of 3D parallel codes, and is optimised for the Australian Computational Earth Systems Simulator Major National Research Facility (ACcESS MNRF) supercomputer, a 208 processor SGI Altix with a peak performance of 1.1 TFlops. Using the scripting approach we obtain a parallel FE code able to take advantage of the computational efficiency of the Altix 3700. We consider faults as material discontinuities (the displacement, velocity, and acceleration fields are discontinuous at the fault), with elastic behavior. The stress continuity at the fault is achieved naturally through the expression of the fault interactions in the weak formulation. The elasticity problem is solved explicitly in time, using the Saint Verlat scheme. Finally, we specify a suitable frictional constitutive relation and numerical scheme to simulate fault behaviour. Our model is based on previous work on modelling fault friction and multi-fault systems using lattice solid-like models. We adapt the 2D model for simulating the dynamics of parallel fault systems described to the Finite-Element method. The approach uses a frictional relation along faults that is slip and slip-rate dependent, and the numerical integration approach introduced by Mora and Place in the lattice solid model. In order to illustrate the new Finite Element model, single and multi-fault simulation examples are presented.

Full cell simulation and the evaluation of the buffer system on air-cathode microbial fuel cell

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ou, Shiqi; Kashima, Hiroyuki; Aaron, Douglas S.

This paper presents a computational model of a single chamber, air-cathode MFC. The model considers losses due to mass transport, as well as biological and electrochemical reactions, in both the anode and cathode half-cells. Computational fluid dynamics and Monod-Nernst analysis are incorporated into the reactions for the anode biofilm and cathode Pt catalyst and biofilm. The integrated model provides a macro-perspective of the interrelation between the anode and cathode during power production, while incorporating microscale contributions of mass transport within the anode and cathode layers. Model considerations include the effects of pH (H +/OH – transport) and electric field-driven migrationmore » on concentration overpotential, effects of various buffers and various amounts of buffer on the pH in the whole reactor, and overall impacts on the power output of the MFC. The simulation results fit the experimental polarization and power density curves well. Further, this model provides insight regarding mass transport at varying current density regimes and quantitative delineation of overpotentials at the anode and cathode. Altogether, this comprehensive simulation is designed to accurately predict MFC performance based on fundamental fluid and kinetic relations and guide optimization of the MFC system.« less

Full cell simulation and the evaluation of the buffer system on air-cathode microbial fuel cell

DOE PAGES

Ou, Shiqi; Kashima, Hiroyuki; Aaron, Douglas S.; ...

2017-02-23

This paper presents a computational model of a single chamber, air-cathode MFC. The model considers losses due to mass transport, as well as biological and electrochemical reactions, in both the anode and cathode half-cells. Computational fluid dynamics and Monod-Nernst analysis are incorporated into the reactions for the anode biofilm and cathode Pt catalyst and biofilm. The integrated model provides a macro-perspective of the interrelation between the anode and cathode during power production, while incorporating microscale contributions of mass transport within the anode and cathode layers. Model considerations include the effects of pH (H +/OH – transport) and electric field-driven migrationmore » on concentration overpotential, effects of various buffers and various amounts of buffer on the pH in the whole reactor, and overall impacts on the power output of the MFC. The simulation results fit the experimental polarization and power density curves well. Further, this model provides insight regarding mass transport at varying current density regimes and quantitative delineation of overpotentials at the anode and cathode. Altogether, this comprehensive simulation is designed to accurately predict MFC performance based on fundamental fluid and kinetic relations and guide optimization of the MFC system.« less

BIOMAP A Daily Time Step, Mechanistic Model for the Study of Ecosystem Dynamics

NASA Astrophysics Data System (ADS)

Wells, J. R.; Neilson, R. P.; Drapek, R. J.; Pitts, B. S.

2010-12-01

BIOMAP simulates competition between two Plant Functional Types (PFT) at any given point in the conterminous U.S. using a time series of daily temperature (mean, minimum, maximum), precipitation, humidity, light and nutrients, with PFT-specific rooting within a multi-layer soil. The model employs a 2-layer canopy biophysics, Farquhar photosynthesis, the Beer-Lambert Law for light attenuation and a mechanistic soil hydrology. In essence, BIOMAP is a re-built version of the biogeochemistry model, BIOME-BGC, into the form of the MAPSS biogeography model. Specific enhancements are: 1) the 2-layer canopy biophysics of Dolman (1993); 2) the unique MAPSS-based hydrology, which incorporates canopy evaporation, snow dynamics, infiltration and saturated and unsaturated percolation with ‘fast’ flow and base flow and a ‘tunable aquifer’ capacity, a metaphor of D’Arcy’s Law; and, 3) a unique MAPSS-based stomatal conductance algorithm, which simultaneously incorporates vapor pressure and soil water potential constraints, based on physiological information and many other improvements. Over small domains the PFTs can be parameterized as individual species to investigate fundamental vs. potential niche theory; while, at more coarse scales the PFTs can be rendered as more general functional groups. Since all of the model processes are intrinsically leaf to plot scale (physiology to PFT competition), it essentially has no ‘intrinsic’ scale and can be implemented on a grid of any size, taking on the characteristics defined by the homogeneous climate of each grid cell. Currently, the model is implemented on the VEMAP 1/2 degree, daily grid over the conterminous U.S. Although both the thermal and water-limited ecotones are dynamic, following climate variability, the PFT distributions remain fixed. Thus, the model is currently being fitted with a ‘reproduction niche’ to allow full dynamic operation as a Dynamic General Vegetation Model (DGVM). While global simulations of both climate and ecosystems must be done at coarse grid resolutions; smaller domains require higher resolution for the simulation of natural resource processes at the landscape scale and that of on-the-ground management practices. Via a combined multi-agency and private conservation effort we have implemented a Nested Scale Experiment (NeScE) that ranges from 1/2 degree resolution (global, ca. 50 km) to ca. 8km (North America) and 800 m (conterminous U.S.). Our first DGVM, MC1, has been implemented at all 3 scales. We are just beginning to implement BIOMAP into NeScE, with its unique features, and daily time step, as a counterpoint to MC1. We believe it will be more accurate at all resolutions providing better simulations of vegetation distribution, carbon balance, runoff, fire regimes and drought impacts.

Mixing, segregation, and flow of granular materials

NASA Astrophysics Data System (ADS)

McCarthy, Joseph J.

1998-11-01

This dissertation addresses mixing, segregation, and flow of granular materials with the ultimate goal of providing fundamental understanding and tools for the rational design and optimization of mixing devices. In particular, the paradigm cases of a slowly rotated tumbler mixer and flow down an inclined plane are examined. Computational work, as well as supporting experiments, are used to probe both two and three dimensional systems. In the avalanching regime, the mixing and flow can be viewed either on a global-scale or a local-scale. On the global-scale, material is transported via avalanches whose gross motion can be well described by geometrical considerations. On the local-scale, the dynamics of the particle motion becomes important; particles follow complicated trajectories that are highly sensitive to differences in size/density/morphology. By decomposing the problem in this way, it is possible to study the implications of the geometry and dynamics separately and to add complexities in a controlled fashion. This methodology allows even seemingly difficult problems (i.e., mixing in non-convex geometries, and mixing of dissimilar particles) to be probed in a simple yet methodical way. In addition this technique provides predictions of optimal mixing conditions in an avalanching tumbler, a criterion for evaluating the effect of mixer shape, and mixing enhancement strategies for both two and three dimensional mixers. In the continuous regime, the flow can be divided into two regions: a rapid flow region of the cascading layer at the free surface, and a fixed bed region undergoing solid body rotation. A continuum-based description, in which averages are taken across the layer, generates quantitative predictions about the flow in the cascading layer and agrees well with experiment. Incorporating mixing through a diffusive flux (as well as constitutive expression for segregation) within the cascading layer allows for the determination of optimal mixing conditions. Segregation requires a detailed understanding of the interplay between the flow and the properties of the particles. A relatively mature simulation technique, particle dynamics (PD), aptly captures these effects and is eminently suited to mixing studies; particle properties can be varied on a particle-by-particle basis and detailed mixed structures are easily captured and visualized. However, PD is computationally intensive and is therefore of questionable general utility. By combining PD and geometrical insight-in essence, by focusing the particle dynamics simulation only where it is needed-a new hybrid method of simulation, which is much faster than a conventional particle dynamics method, can be achieved. This technique can yield more than an order of magnitude increase in computational speed while maintaining the versatility of a particle dynamics simulation. Alternatively, by utilizing PD to explore segregation mechanisms in simple flows-e.g., flow down an inclined plane-heuristic models and constitutive relations for segregation can be tested. Incorporating these segregation flux terms into a continuum description of the flow in a tumbler allows rapid Lagrangian simulation of the competition between mixing and segregation. For the case of density segregation, this produces good agreement between theory and experiment with essentially no adjustable parameters. In addition, an accurate quantitative prediction of the optimal mixing time is obtained.

The mixed alkali effect in ionically conducting glasses revisited: a study by molecular dynamics simulation.

PubMed

Habasaki, Junko; Ngai, Kia L

2007-09-07

When more than two kinds of mobile ions are mixed in ionic conducting glasses and crystals, there is a non-linear decrease of the transport coefficients of either type of ion. This phenomenon is known as the mixed mobile ion effect or Mixed Alkali Effect (MAE), and remains an unsolved problem. We use molecular dynamics simulation to study the complex ion dynamics in ionically conducting glasses including the MAE. In the mixed alkali lithium-potassium silicate glasses and related systems, a distinct part of the van Hove functions reveals that jumps from one kind of site to another are suppressed. Although, consensus for the existence of preferential jump paths for each kind of mobile ions seems to have been reached amongst researchers, the role of network formers and the number of unoccupied ion sites remain controversial in explaining the MAE. In principle, these factors when incorporated into a theory can generate the MAE, but in reality they are not essential for a viable explanation of the ion dynamics and the MAE. Instead, dynamical heterogeneity and "cooperativity blockage" originating from ion-ion interaction and correlation are fundamental for the observed ion dynamics and the MAE. Suppression of long range motion with increased back-correlated motions is shown to be a cause of the large decrease of the diffusivity especially in dilute foreign alkali regions. Support for our conclusion also comes from the fact that these features of ion dynamics are common to other ionic conductors, which have no glassy networks, and yet they all exhibit the MAE.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zulueta, Y.A., E-mail: yohandysalexis.zuluetaleyva@student.kuleuven.be; Department of Chemistry, KU Leuven, B-3001 Leuven; Dawson, J.A.

In combination with the dielectric modulus formalism and theoretical calculations, a newly developed defect incorporation mode, which is a combination of the standard A- and B-site doping mechanisms, is used to explain the conducting properties in 5 mol% Ca-doped BaTiO{sub 3}. Simulation results for Ca solution energies in the BaTiO{sub 3} lattice show that the new oxygen vacancy inducing mixed mode exhibits low defect energies. A reduction in dc conductivity compared with undoped BaTiO{sub 3} is witnessed for the incorporation of Ca. The conducting properties of 5 mol% Ca-doped BaTiO{sub 3} are analyzed using molecular dynamics and impedance spectroscopy. Themore » ionic conductivity activation energies for each incorporation mode are calculated and good agreement with experimental data for oxygen migration is observed. The likely existence of the proposed defect configuration is also analyzed on the basis of these methods. - Graphical abstract: Oxygen vacancy formation as a result of self-compensation in Ca-doped BaTiO{sub 3}.« less

Coevolution of CRISPR bacteria and phage in 2 dimensions

NASA Astrophysics Data System (ADS)

Han, Pu; Deem, Michael

2014-03-01

CRISPR (cluster regularly interspaced short palindromic repeats) is a newly discovered adaptive, heritable immune system of prokaryotes. It can prevent infection of prokaryotes by phage. Most bacteria and almost all archae have CRISPR. The CRISPR system incorporates short nucleotide sequences from viruses. These incorporated sequences provide a historical record of the host and predator coevolution. We simulate the coevolution of bacteria and phage in 2 dimensions. Each phage has multiple proto-spacers that the bacteria can incorporate. Each bacterium can store multiple spacers in its CRISPR. Phages can escape recognition by the CRISPR system via point mutation or recombination. We will discuss the different evolutionary consequences of point mutation or recombination on the coevolution of bacteria and phage. We will also discuss an intriguing ``dynamic phase transition'' in the number of phage as a function of time and mutation rate. We will show that due to the arm race between phages and bacteria, the frequency of spacers and proto-spacers in a population can oscillate quite rapidly.

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

PubMed

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

2015-12-15

Due to hierarchic nature of biomolecular systems, their computational modeling calls for multiscale approaches, in which coarse-grained (CG) simulations are used to address long-time dynamics of large systems. Here, we review recent developments and applications of CG modeling methods, focusing on our methods primarily for proteins, DNA, and their complexes. These methods have been implemented in the CG biomolecular simulator, CafeMol. Our CG model has resolution such that ∼10 non-hydrogen atoms are grouped into one CG particle on average. For proteins, each amino acid is represented by one CG particle. For DNA, one nucleotide is simplified by three CG particles, representing sugar, phosphate, and base. The protein modeling is based on the idea that proteins have a globally funnel-like energy landscape, which is encoded in the structure-based potential energy function. We first describe two representative minimal models of proteins, called the elastic network model and the classic Go̅ model. We then present a more elaborate protein model, which extends the minimal model to incorporate sequence and context dependent local flexibility and nonlocal contacts. For DNA, we describe a model developed by de Pablo's group that was tuned to well reproduce sequence-dependent structural and thermodynamic experimental data for single- and double-stranded DNAs. Protein-DNA interactions are modeled either by the structure-based term for specific cases or by electrostatic and excluded volume terms for nonspecific cases. We also discuss the time scale mapping in CG molecular dynamics simulations. While the apparent single time step of our CGMD is about 10 times larger than that in the fully atomistic molecular dynamics for small-scale dynamics, large-scale motions can be further accelerated by two-orders of magnitude with the use of CG model and a low friction constant in Langevin dynamics. Next, we present four examples of applications. First, the classic Go̅ model was used to emulate one ATP cycle of a molecular motor, kinesin. Second, nonspecific protein-DNA binding was studied by a combination of elaborate protein and DNA models. Third, a transcription factor, p53, that contains highly fluctuating regions was simulated on two perpendicularly arranged DNA segments, addressing intersegmental transfer of p53. Fourth, we simulated structural dynamics of dinucleosomes connected by a linker DNA finding distinct types of internucleosome docking and salt-concentration-dependent compaction. Finally, we discuss many of limitations in the current approaches and future directions. Especially, more accurate electrostatic treatment and a phospholipid model that matches our CG resolutions are of immediate importance.

Conserved actions, maximum entropy and dark matter haloes

NASA Astrophysics Data System (ADS)

Pontzen, Andrew; Governato, Fabio

2013-03-01

We use maximum entropy arguments to derive the phase-space distribution of a virialized dark matter halo. Our distribution function gives an improved representation of the end product of violent relaxation. This is achieved by incorporating physically motivated dynamical constraints (specifically on orbital actions) which prevent arbitrary redistribution of energy. We compare the predictions with three high-resolution dark matter simulations of widely varying mass. The numerical distribution function is accurately predicted by our argument, producing an excellent match for the vast majority of particles. The remaining particles constitute the central cusp of the halo (≲4 per cent of the dark matter). They can be accounted for within the presented framework once the short dynamical time-scales of the centre are taken into account.

Application of JAERI quantum molecular dynamics model for collisions of heavy nuclei

NASA Astrophysics Data System (ADS)

Ogawa, Tatsuhiko; Hashimoto, Shintaro; Sato, Tatsuhiko; Niita, Koji

2016-06-01

The quantum molecular dynamics (QMD) model incorporated into the general-purpose radiation transport code PHITS was revised for accurate prediction of fragment yields in peripheral collisions. For more accurate simulation of peripheral collisions, stability of the nuclei at their ground state was improved and the algorithm to reject invalid events was modified. In-medium correction on nucleon-nucleon cross sections was also considered. To clarify the effect of this improvement on fragmentation of heavy nuclei, the new QMD model coupled with a statistical decay model was used to calculate fragment production cross sections of Ag and Au targets and compared with the data of earlier measurement. It is shown that the revised version can predict cross section more accurately.

A Flight Dynamics Model for a Multi-Actuated Flexible Rocket Vehicle

NASA Technical Reports Server (NTRS)

Orr, Jeb S.

2011-01-01

A comprehensive set of motion equations for a multi-actuated flight vehicle is presented. The dynamics are derived from a vector approach that generalizes the classical linear perturbation equations for flexible launch vehicles into a coupled three-dimensional model. The effects of nozzle and aerosurface inertial coupling, sloshing propellant, and elasticity are incorporated without restrictions on the position, orientation, or number of model elements. The present formulation is well suited to matrix implementation for large-scale linear stability and sensitivity analysis and is also shown to be extensible to nonlinear time-domain simulation through the application of a special form of Lagrange s equations in quasi-coordinates. The model is validated through frequency-domain response comparison with a high-fidelity planar implementation.

Vehicle dynamic prediction systems with on-line identification of vehicle parameters and road conditions.

PubMed

Hsu, Ling-Yuan; Chen, Tsung-Lin

2012-11-13

This paper presents a vehicle dynamics prediction system, which consists of a sensor fusion system and a vehicle parameter identification system. This sensor fusion system can obtain the six degree-of-freedom vehicle dynamics and two road angles without using a vehicle model. The vehicle parameter identification system uses the vehicle dynamics from the sensor fusion system to identify ten vehicle parameters in real time, including vehicle mass, moment of inertial, and road friction coefficients. With above two systems, the future vehicle dynamics is predicted by using a vehicle dynamics model, obtained from the parameter identification system, to propagate with time the current vehicle state values, obtained from the sensor fusion system. Comparing with most existing literatures in this field, the proposed approach improves the prediction accuracy both by incorporating more vehicle dynamics to the prediction system and by on-line identification to minimize the vehicle modeling errors. Simulation results show that the proposed method successfully predicts the vehicle dynamics in a left-hand turn event and a rollover event. The prediction inaccuracy is 0.51% in a left-hand turn event and 27.3% in a rollover event.

Vehicle Dynamic Prediction Systems with On-Line Identification of Vehicle Parameters and Road Conditions

PubMed Central

Hsu, Ling-Yuan; Chen, Tsung-Lin

2012-01-01

This paper presents a vehicle dynamics prediction system, which consists of a sensor fusion system and a vehicle parameter identification system. This sensor fusion system can obtain the six degree-of-freedom vehicle dynamics and two road angles without using a vehicle model. The vehicle parameter identification system uses the vehicle dynamics from the sensor fusion system to identify ten vehicle parameters in real time, including vehicle mass, moment of inertial, and road friction coefficients. With above two systems, the future vehicle dynamics is predicted by using a vehicle dynamics model, obtained from the parameter identification system, to propagate with time the current vehicle state values, obtained from the sensor fusion system. Comparing with most existing literatures in this field, the proposed approach improves the prediction accuracy both by incorporating more vehicle dynamics to the prediction system and by on-line identification to minimize the vehicle modeling errors. Simulation results show that the proposed method successfully predicts the vehicle dynamics in a left-hand turn event and a rollover event. The prediction inaccuracy is 0.51% in a left-hand turn event and 27.3% in a rollover event. PMID:23202231

Dynamic autonomous routing technology for IP-based satellite ad hoc networks

NASA Astrophysics Data System (ADS)

Wang, Xiaofei; Deng, Jing; Kostas, Theresa; Rajappan, Gowri

2014-06-01

IP-based routing for military LEO/MEO satellite ad hoc networks is very challenging due to network and traffic heterogeneity, network topology and traffic dynamics. In this paper, we describe a traffic priority-aware routing scheme for such networks, namely Dynamic Autonomous Routing Technology (DART) for satellite ad hoc networks. DART has a cross-layer design, and conducts routing and resource reservation concurrently for optimal performance in the fluid but predictable satellite ad hoc networks. DART ensures end-to-end data delivery with QoS assurances by only choosing routing paths that have sufficient resources, supporting different packet priority levels. In order to do so, DART incorporates several resource management and innovative routing mechanisms, which dynamically adapt to best fit the prevailing conditions. In particular, DART integrates a resource reservation mechanism to reserve network bandwidth resources; a proactive routing mechanism to set up non-overlapping spanning trees to segregate high priority traffic flows from lower priority flows so that the high priority flows do not face contention from low priority flows; a reactive routing mechanism to arbitrate resources between various traffic priorities when needed; a predictive routing mechanism to set up routes for scheduled missions and for anticipated topology changes for QoS assurance. We present simulation results showing the performance of DART. We have conducted these simulations using the Iridium constellation and trajectories as well as realistic military communications scenarios. The simulation results demonstrate DART's ability to discriminate between high-priority and low-priority traffic flows and ensure disparate QoS requirements of these traffic flows.

Interactions between soil thermal and hydrological dynamics in the response of Alaska ecosystems to fire disturbance

USGS Publications Warehouse

Yi, Shuhua; McGuire, A. David; Harden, Jennifer; Kasischke, Eric; Manies, Kristen L.; Hinzman, Larry; Liljedahl, Anna K.; Randerson, J.; Liu, Heping; Romanovsky, Vladimir E.; Marchenko, Sergey S.; Kim, Yongwon

2009-01-01

Soil temperature and moisture are important factors that control many ecosystem processes. However, interactions between soil thermal and hydrological processes are not adequately understood in cold regions, where the frozen soil, fire disturbance, and soil drainage play important roles in controlling interactions among these processes. These interactions were investigated with a new ecosystem model framework, the dynamic organic soil version of the Terrestrial Ecosystem Model, that incorporates an efficient and stable numerical scheme for simulating soil thermal and hydrological dynamics within soil profiles that contain a live moss horizon, fibrous and amorphous organic horizons, and mineral soil horizons. The performance of the model was evaluated for a tundra burn site that had both preburn and postburn measurements, two black spruce fire chronosequences (representing space-for-time substitutions in well and intermediately drained conditions), and a poorly drained black spruce site. Although space-for-time substitutions present challenges in model-data comparison, the model demonstrates substantial ability in simulating the dynamics of evapotranspiration, soil temperature, active layer depth, soil moisture, and water table depth in response to both climate variability and fire disturbance. Several differences between model simulations and field measurements identified key challenges for evaluating/improving model performance that include (1) proper representation of discrepancies between air temperature and ground surface temperature; (2) minimization of precipitation biases in the driving data sets; (3) improvement of the measurement accuracy of soil moisture in surface organic horizons; and (4) proper specification of organic horizon depth/properties, and soil thermal conductivity.

Bridging the gap between computation and clinical biology: validation of cable theory in humans

PubMed Central

Finlay, Malcolm C.; Xu, Lei; Taggart, Peter; Hanson, Ben; Lambiase, Pier D.

2013-01-01

Introduction: Computerized simulations of cardiac activity have significantly contributed to our understanding of cardiac electrophysiology, but techniques of simulations based on patient-acquired data remain in their infancy. We sought to integrate data acquired from human electrophysiological studies into patient-specific models, and validated this approach by testing whether electrophysiological responses to sequential premature stimuli could be predicted in a quantitatively accurate manner. Methods: Eleven patients with structurally normal hearts underwent electrophysiological studies. Semi-automated analysis was used to reconstruct activation and repolarization dynamics for each electrode. This S2 extrastimuli data was used to inform individualized models of cardiac conduction, including a novel derivation of conduction velocity restitution. Activation dynamics of multiple premature extrastimuli were then predicted from this model and compared against measured patient data as well as data derived from the ten-Tusscher cell-ionic model. Results: Activation dynamics following a premature S3 were significantly different from those after an S2. Patient specific models demonstrated accurate prediction of the S3 activation wave, (Pearson's R2 = 0.90, median error 4%). Examination of the modeled conduction dynamics allowed inferences into the spatial dispersion of activation delay. Further validation was performed against data from the ten-Tusscher cell-ionic model, with our model accurately recapitulating predictions of repolarization times (R2 = 0.99). Conclusions: Simulations based on clinically acquired data can be used to successfully predict complex activation patterns following sequential extrastimuli. Such modeling techniques may be useful as a method of incorporation of clinical data into predictive models. PMID:24027527

Development of a Model Based Technique for Gear Diagnostics using the Wigner-Ville method

NASA Technical Reports Server (NTRS)

Choy, F.; Xu, A.; Polyshchuk, V.

1997-01-01

Imperfections in gear tooth geometry often result from errors in the manufacturing process or excessive material wear during operation. Such faults in the gear tooth geometry can result in large vibrations in the transmission system, and, in some cases, may lead to early failure of the gear transmission system. This report presents the study of the effects of imperfection in gear tooth geometry on the dynamic characteristics of a gear transmission system. The faults in the gear tooth geometry are modeled numerically as the deviation of the tooth profile from its original involute geometry. The changes in gear mesh stiffness due to various profile and pattern variations are evaluated numerically. The resulting changes in the mesh stiffness are incorporated into a computer code to simulate the dynamics of the gear transmission system. A parametric study is performed to examine the sensitivity of gear tooth geometry imperfections on the vibration of a gear transmission system. The parameters variations in this study consist of the magnitude of the imperfection, the pattern of the profile variation, and the total number of teeth affected. Numerical results from the dynamic simulations are examined in both the time and the frequency domains. A joint time-frequency analysis procedure using the Wigner-Ville Distribution is also introduced to identify the location of the damaged tooth from the vibration signature. Numerical simulations of the system dynamics with gear faults were compared to experimental results. An optimal tracker was introduced to quantify the level of damage in the gear mesh system. Conclusions are drawn from the results of this numerical study.

Systematic reconstruction of TRANSPATH data into Cell System Markup Language

PubMed Central

Nagasaki, Masao; Saito, Ayumu; Li, Chen; Jeong, Euna; Miyano, Satoru

2008-01-01

Background Many biological repositories store information based on experimental study of the biological processes within a cell, such as protein-protein interactions, metabolic pathways, signal transduction pathways, or regulations of transcription factors and miRNA. Unfortunately, it is difficult to directly use such information when generating simulation-based models. Thus, modeling rules for encoding biological knowledge into system-dynamics-oriented standardized formats would be very useful for fully understanding cellular dynamics at the system level. Results We selected the TRANSPATH database, a manually curated high-quality pathway database, which provides a plentiful source of cellular events in humans, mice, and rats, collected from over 31,500 publications. In this work, we have developed 16 modeling rules based on hybrid functional Petri net with extension (HFPNe), which is suitable for graphical representing and simulating biological processes. In the modeling rules, each Petri net element is incorporated with Cell System Ontology to enable semantic interoperability of models. As a formal ontology for biological pathway modeling with dynamics, CSO also defines biological terminology and corresponding icons. By combining HFPNe with the CSO features, it is possible to make TRANSPATH data to simulation-based and semantically valid models. The results are encoded into a biological pathway format, Cell System Markup Language (CSML), which eases the exchange and integration of biological data and models. Conclusion By using the 16 modeling rules, 97% of the reactions in TRANSPATH are converted into simulation-based models represented in CSML. This reconstruction demonstrates that it is possible to use our rules to generate quantitative models from static pathway descriptions. PMID:18570683

Direct dynamics simulation of the impact phase in heel-toe running.

PubMed

Gerritsen, K G; van den Bogert, A J; Nigg, B M

1995-06-01

The influence of muscle activation, position and velocities of body segments at touchdown and surface properties on impact forces during heel-toe running was investigated using a direct dynamics simulation technique. The runner was represented by a two-dimensional four- (rigid body) segment musculo-skeletal model. Incorporated into the muscle model were activation dynamics, force-length and force-velocity characteristics of seven major muscle groups of the lower extremities: mm. glutei, hamstrings, m. rectus femoris, mm. vasti, m. gastrocnemius, m. soleus and m. tibialis anterior. The vertical force-deformation characteristics of heel, shoe and ground were modeled by a non-linear visco-elastic element. The maximum of a typical simulated impact force was 1.6 times body weight. The influence of muscle activation was examined by generating muscle stimulation combinations which produce the same (experimentally determined) resultant joint moments at heelstrike. Simulated impact peak forces with these different combinations of muscle stimulation levels varied less than 10%. Without this restriction on initial joint moments, muscle activation had potentially a much larger effect on impact force. Impact peak force was to a great extent influenced by plantar flexion (85 N per degree of change in foot angle) and vertical velocity of the heel (212 N per 0.1 m s-1 change in velocity) at touchdown. Initial knee flexion (68 N per degree of change in leg angle) also played a role in the absorption of impact. Increased surface stiffness resulted in higher impact peak forces (60 N mm-1 decrease in deformation).(ABSTRACT TRUNCATED AT 250 WORDS)

High resolution modeling of reservoir storage and extent dynamics at the continental scale

NASA Astrophysics Data System (ADS)

Shin, S.; Pokhrel, Y. N.

2017-12-01

Over the past decade, significant progress has been made in developing reservoir schemes in large scale hydrological models to better simulate hydrological fluxes and storages in highly managed river basins. These schemes have been successfully used to study the impact of reservoir operation on global river basins. However, improvements in the existing schemes are needed for hydrological fluxes and storages, especially at the spatial resolution to be used in hyper-resolution hydrological modeling. In this study, we developed a reservoir routing scheme with explicit representation of reservoir storage and extent at the grid scale of 5km or less. Instead of setting reservoir area to a fixed value or diagnosing it using the area-storage equation, which is a commonly used approach in the existing reservoir schemes, we explicitly simulate the inundated storage and area for all grid cells that are within the reservoir extent. This approach enables a better simulation of river-floodplain-reservoir storage by considering both the natural flood and man-made reservoir storage. Results of the seasonal dynamics of reservoir storage, river discharge at the downstream of dams, and the reservoir inundation extent are evaluated with various datasets from ground-observations and satellite measurements. The new model captures the dynamics of these variables with a good accuracy for most of the large reservoirs in the western United States. It is expected that the incorporation of the newly developed reservoir scheme in large-scale land surface models (LSMs) will lead to improved simulation of river flow and terrestrial water storage in highly managed river basins.

Systematic reconstruction of TRANSPATH data into cell system markup language.

PubMed

Nagasaki, Masao; Saito, Ayumu; Li, Chen; Jeong, Euna; Miyano, Satoru

2008-06-23

Many biological repositories store information based on experimental study of the biological processes within a cell, such as protein-protein interactions, metabolic pathways, signal transduction pathways, or regulations of transcription factors and miRNA. Unfortunately, it is difficult to directly use such information when generating simulation-based models. Thus, modeling rules for encoding biological knowledge into system-dynamics-oriented standardized formats would be very useful for fully understanding cellular dynamics at the system level. We selected the TRANSPATH database, a manually curated high-quality pathway database, which provides a plentiful source of cellular events in humans, mice, and rats, collected from over 31,500 publications. In this work, we have developed 16 modeling rules based on hybrid functional Petri net with extension (HFPNe), which is suitable for graphical representing and simulating biological processes. In the modeling rules, each Petri net element is incorporated with Cell System Ontology to enable semantic interoperability of models. As a formal ontology for biological pathway modeling with dynamics, CSO also defines biological terminology and corresponding icons. By combining HFPNe with the CSO features, it is possible to make TRANSPATH data to simulation-based and semantically valid models. The results are encoded into a biological pathway format, Cell System Markup Language (CSML), which eases the exchange and integration of biological data and models. By using the 16 modeling rules, 97% of the reactions in TRANSPATH are converted into simulation-based models represented in CSML. This reconstruction demonstrates that it is possible to use our rules to generate quantitative models from static pathway descriptions.

Realistic natural atmospheric phenomena and weather effects for interactive virtual environments

NASA Astrophysics Data System (ADS)

McLoughlin, Leigh

Clouds and the weather are important aspects of any natural outdoor scene, but existing dynamic techniques within computer graphics only offer the simplest of cloud representations. The problem that this work looks to address is how to provide a means of simulating clouds and weather features such as precipitation, that are suitable for virtual environments. Techniques for cloud simulation are available within the area of meteorology, but numerical weather prediction systems are computationally expensive, give more numerical accuracy than we require for graphics and are restricted to the laws of physics. Within computer graphics, we often need to direct and adjust physical features or to bend reality to meet artistic goals, which is a key difference between the subjects of computer graphics and physical science. Pure physically-based simulations, however, evolve their solutions according to pre-set rules and are notoriously difficult to control. The challenge then is for the solution to be computationally lightweight and able to be directed in some measure while at the same time producing believable results. This work presents a lightweight physically-based cloud simulation scheme that simulates the dynamic properties of cloud formation and weather effects. The system simulates water vapour, cloud water, cloud ice, rain, snow and hail. The water model incorporates control parameters and the cloud model uses an arbitrary vertical temperature profile, with a tool described to allow the user to define this. The result of this work is that clouds can now be simulated in near real-time complete with precipitation. The temperature profile and tool then provide a means of directing the resulting formation..