simulation method developed: Topics by Science.gov

Sample records for simulation method developed

Computational simulation of concurrent engineering for aerospace propulsion systems

NASA Technical Reports Server (NTRS)

Chamis, C. C.; Singhal, S. N.

1992-01-01

Results are summarized of an investigation to assess the infrastructure available and the technology readiness in order to develop computational simulation methods/software for concurrent engineering. These results demonstrate that development of computational simulations methods for concurrent engineering is timely. Extensive infrastructure, in terms of multi-discipline simulation, component-specific simulation, system simulators, fabrication process simulation, and simulation of uncertainties - fundamental in developing such methods, is available. An approach is recommended which can be used to develop computational simulation methods for concurrent engineering for propulsion systems and systems in general. Benefits and facets needing early attention in the development are outlined.
Computational simulation for concurrent engineering of aerospace propulsion systems

NASA Technical Reports Server (NTRS)

Chamis, C. C.; Singhal, S. N.

1993-01-01

Results are summarized for an investigation to assess the infrastructure available and the technology readiness in order to develop computational simulation methods/software for concurrent engineering. These results demonstrate that development of computational simulation methods for concurrent engineering is timely. Extensive infrastructure, in terms of multi-discipline simulation, component-specific simulation, system simulators, fabrication process simulation, and simulation of uncertainties--fundamental to develop such methods, is available. An approach is recommended which can be used to develop computational simulation methods for concurrent engineering of propulsion systems and systems in general. Benefits and issues needing early attention in the development are outlined.
Computational simulation for concurrent engineering of aerospace propulsion systems

NASA Astrophysics Data System (ADS)

Chamis, C. C.; Singhal, S. N.

1993-02-01

Results are summarized for an investigation to assess the infrastructure available and the technology readiness in order to develop computational simulation methods/software for concurrent engineering. These results demonstrate that development of computational simulation methods for concurrent engineering is timely. Extensive infrastructure, in terms of multi-discipline simulation, component-specific simulation, system simulators, fabrication process simulation, and simulation of uncertainties--fundamental to develop such methods, is available. An approach is recommended which can be used to develop computational simulation methods for concurrent engineering of propulsion systems and systems in general. Benefits and issues needing early attention in the development are outlined.
A Mirror for Managers: Using Simulation to Develop Management Teams. Technical Report 23.

ERIC Educational Resources Information Center

Kaplan, Robert E.; And Others

Although simulation is among the least common of the many methods consultants employ to stimulate team development, realistic simulation can help in the diagnosis of management teams. Simulations fill a gap in the repertoire of data collection methods for organizational diagnosis and development by affording an opportunity for direct observation…
System dynamic simulation: A new method in social impact assessment (SIA)

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

Karami, Shobeir, E-mail: shobeirkarami@gmail.com; Karami, Ezatollah, E-mail: ekarami@shirazu.ac.ir; Buys, Laurie, E-mail: l.buys@qut.edu.au

Many complex social questions are difficult to address adequately with conventional methods and techniques, due to the complicated dynamics, and hard to quantify social processes. Despite these difficulties researchers and practitioners have attempted to use conventional methods not only in evaluative modes but also in predictive modes to inform decision making. The effectiveness of SIAs would be increased if they were used to support the project design processes. This requires deliberate use of lessons from retrospective assessments to inform predictive assessments. Social simulations may be a useful tool for developing a predictive SIA method. There have been limited attempts tomore » develop computer simulations that allow social impacts to be explored and understood before implementing development projects. In light of this argument, this paper aims to introduce system dynamic (SD) simulation as a new predictive SIA method in large development projects. We propose the potential value of the SD approach to simulate social impacts of development projects. We use data from the SIA of Gareh-Bygone floodwater spreading project to illustrate the potential of SD simulation in SIA. It was concluded that in comparison to traditional SIA methods SD simulation can integrate quantitative and qualitative inputs from different sources and methods and provides a more effective and dynamic assessment of social impacts for development projects. We recommend future research to investigate the full potential of SD in SIA in comparing different situations and scenarios.« less
Requirements and Techniques for Developing and Measuring Simulant Materials

NASA Technical Reports Server (NTRS)

Rickman, Doug; Owens, Charles; Howard, Rick

2006-01-01

The 1989 workshop report entitled Workshop on Production and Uses of Simulated Lunar Materials and the Lunar Regolith Simulant Materials: Recommendations for Standardization, Production, and Usage, NASA Technical Publication identify and reinforced a need for a set of standards and requirements for the production and usage of the lunar simulant materials. As NASA need prepares to return to the moon, a set of requirements have been developed for simulant materials and methods to produce and measure those simulants have been defined. Addressed in the requirements document are: 1) a method for evaluating the quality of any simulant of a regolith, 2) the minimum Characteristics for simulants of lunar regolith, and 3) a method to produce lunar regolith simulants needed for NASA's exploration mission. A method to evaluate new and current simulants has also been rigorously defined through the mathematics of Figures of Merit (FoM), a concept new to simulant development. A single FoM is conceptually an algorithm defining a single characteristic of a simulant and provides a clear comparison of that characteristic for both the simulant and a reference material. Included as an intrinsic part of the algorithm is a minimum acceptable performance for the characteristic of interest. The algorithms for the FoM for Standard Lunar Regolith Simulants are also explicitly keyed to a recommended method to make lunar simulants.
Computer Simulation as an Aid for Management of an Information System.

ERIC Educational Resources Information Center

Simmonds, W. H.; And Others

The aim of this study was to develop methods, based upon computer simulation, of designing information systems and illustrate the use of these methods by application to an information service. The method developed is based upon Monte Carlo and discrete event simulation techniques and is described in an earlier report - Sira report R412 Organizing…
Airframe Icing Research Gaps: NASA Perspective

NASA Technical Reports Server (NTRS)

Potapczuk, Mark

2009-01-01

qCurrent Airframe Icing Technology Gaps: Development of a full 3D ice accretion simulation model. Development of an improved simulation model for SLD conditions. CFD modeling of stall behavior for ice-contaminated wings/tails. Computational methods for simulation of stability and control parameters. Analysis of thermal ice protection system performance. Quantification of 3D ice shape geometric characteristics Development of accurate ground-based simulation of SLD conditions. Development of scaling methods for SLD conditions. Development of advanced diagnostic techniques for assessment of tunnel cloud conditions. Identification of critical ice shapes for aerodynamic performance degradation. Aerodynamic scaling issues associated with testing scale model ice shape geometries. Development of altitude scaling methods for thermal ice protections systems. Development of accurate parameter identification methods. Measurement of stability and control parameters for an ice-contaminated swept wing aircraft. Creation of control law modifications to prevent loss of control during icing encounters. 3D ice shape geometries. Collection efficiency data for ice shape geometries. SLD ice shape data, in-flight and ground-based, for simulation verification. Aerodynamic performance data for 3D geometries and various icing conditions. Stability and control parameter data for iced aircraft configurations. Thermal ice protection system data for simulation validation.
Fluctuations, noise, and numerical methods in gyrokinetic particle-in-cell simulations

NASA Astrophysics Data System (ADS)

Jenkins, Thomas Grant

In this thesis, the role of the "marker weight" (or "particle weight") used in gyrokinetic particle-in-cell (PIC) simulations is explored. Following a review of the foundations and major developments of gyrokinetic theory, key concepts of the Monte Carlo methods which form the basis for PIC simulations are set forth. Consistent with these methods, a Klimontovich representation for the set of simulation markers is developed in the extended phase space {R, v||, v ⊥, W, P} (with the additional coordinates representing weight fields); clear distinctions are consequently established between the marker distribution function and various physical distribution functions (arising from diverse moments of the marker distribution). Equations describing transport in the simulation are shown to be easily derivable using the formalism. The necessity of a two-weight model for nonequilibrium simulations is demonstrated, and a simple method for calculating the second (background-related) weight is presented. Procedures for arbitrary marker loading schemes in gyrokinetic PIC simulations are outlined; various initialization methods for simulations are compared. Possible effects of inadequate velocity-space resolution in gyrokinetic continuum simulations are explored. The "partial-f" simulation method is developed and its limitations indicated. A quasilinear treatment of electrostatic drift waves is shown to correctly predict nonlinear saturation amplitudes, and the relevance of the gyrokinetic fluctuation-dissipation theorem in assessing the effects of discrete-marker-induced statistical noise on the resulting marginally stable states is demonstrated.
Evaluation of automated decisionmaking methodologies and development of an integrated robotic system simulation

NASA Technical Reports Server (NTRS)

Haley, D. C.; Almand, B. J.; Thomas, M. M.; Krauze, L. D.; Gremban, K. D.; Sanborn, J. C.; Kelly, J. H.; Depkovich, T. M.

1984-01-01

A generic computer simulation for manipulator systems (ROBSIM) was implemented and the specific technologies necessary to increase the role of automation in various missions were developed. The specific items developed are: (1) capability for definition of a manipulator system consisting of multiple arms, load objects, and an environment; (2) capability for kinematic analysis, requirements analysis, and response simulation of manipulator motion; (3) postprocessing options such as graphic replay of simulated motion and manipulator parameter plotting; (4) investigation and simulation of various control methods including manual force/torque and active compliances control; (5) evaluation and implementation of three obstacle avoidance methods; (6) video simulation and edge detection; and (7) software simulation validation.
Some recent developments of the immersed interface method for flow simulation

NASA Astrophysics Data System (ADS)

Xu, Sheng

2017-11-01

The immersed interface method is a general methodology for solving PDEs subject to interfaces. In this talk, I will give an overview of some recent developments of the method toward the enhancement of its robustness for flow simulation. In particular, I will present with numerical results how to capture boundary conditions on immersed rigid objects, how to adopt interface triangulation in the method, and how to parallelize the method for flow with moving objects. With these developments, the immersed interface method can achieve accurate and efficient simulation of a flow involving multiple moving complex objects. Thanks to NSF for the support of this work under Grant NSF DMS 1320317.
A heuristic method for simulating open-data of arbitrary complexity that can be used to compare and evaluate machine learning methods.

PubMed

Moore, Jason H; Shestov, Maksim; Schmitt, Peter; Olson, Randal S

2018-01-01

A central challenge of developing and evaluating artificial intelligence and machine learning methods for regression and classification is access to data that illuminates the strengths and weaknesses of different methods. Open data plays an important role in this process by making it easy for computational researchers to easily access real data for this purpose. Genomics has in some examples taken a leading role in the open data effort starting with DNA microarrays. While real data from experimental and observational studies is necessary for developing computational methods it is not sufficient. This is because it is not possible to know what the ground truth is in real data. This must be accompanied by simulated data where that balance between signal and noise is known and can be directly evaluated. Unfortunately, there is a lack of methods and software for simulating data with the kind of complexity found in real biological and biomedical systems. We present here the Heuristic Identification of Biological Architectures for simulating Complex Hierarchical Interactions (HIBACHI) method and prototype software for simulating complex biological and biomedical data. Further, we introduce new methods for developing simulation models that generate data that specifically allows discrimination between different machine learning methods.
Application of ICME Methods for the Development of Rapid Manufacturing Technologies

NASA Astrophysics Data System (ADS)

Maiwald-Immer, T.; Göhler, T.; Fischersworring-Bunk, A.; Körner, C.; Osmanlic, F.; Bauereiß, A.

Rapid manufacturing technologies are lately gaining interest as alternative manufacturing method. Due to the large parameter sets applicable in these manufacturing methods and their impact on achievable material properties and quality, support of the manufacturing process development by the use of simulation is highly attractive. This is especially true for aerospace applications with their high quality demands and controlled scatter in the resulting material properties. The applicable simulation techniques to these manufacturing methods are manifold. The paper will focus on the melt pool simulation for a SLM (selective laser melting) process which was originally developed for EBM (electron beam melting). It will be discussed in the overall context of a multi-scale simulation within a virtual process chain.
Optimal Spatial Design of Capacity and Quantity of Rainwater Catchment Systems for Urban Flood Mitigation

NASA Astrophysics Data System (ADS)

Huang, C.; Hsu, N.

2013-12-01

This study imports Low-Impact Development (LID) technology of rainwater catchment systems into a Storm-Water runoff Management Model (SWMM) to design the spatial capacity and quantity of rain barrel for urban flood mitigation. This study proposes a simulation-optimization model for effectively searching the optimal design. In simulation method, we design a series of regular spatial distributions of capacity and quantity of rainwater catchment facilities, and thus the reduced flooding circumstances using a variety of design forms could be simulated by SWMM. Moreover, we further calculate the net benefit that is equal to subtract facility cost from decreasing inundation loss and the best solution of simulation method would be the initial searching solution of the optimization model. In optimizing method, first we apply the outcome of simulation method and Back-Propagation Neural Network (BPNN) for developing a water level simulation model of urban drainage system in order to replace SWMM which the operating is based on a graphical user interface and is hard to combine with optimization model and method. After that we embed the BPNN-based simulation model into the developed optimization model which the objective function is minimizing the negative net benefit. Finally, we establish a tabu search-based algorithm to optimize the planning solution. This study applies the developed method in Zhonghe Dist., Taiwan. Results showed that application of tabu search and BPNN-based simulation model into the optimization model not only can find better solutions than simulation method in 12.75%, but also can resolve the limitations of previous studies. Furthermore, the optimized spatial rain barrel design can reduce 72% of inundation loss according to historical flood events.
Implications of Simulation Conceptual Model Development for Simulation Management and Uncertainty Assessment

NASA Technical Reports Server (NTRS)

Pace, Dale K.

2000-01-01

A simulation conceptual model is a simulation developers way of translating modeling requirements (i. e., what is to be represented by the simulation or its modification) into a detailed design framework (i. e., how it is to be done), from which the software, hardware, networks (in the case of distributed simulation), and systems/equipment that will make up the simulation can be built or modified. A conceptual model is the collection of information which describes a simulation developers concept about the simulation and its pieces. That information consists of assumptions, algorithms, characteristics, relationships, and data. Taken together, these describe how the simulation developer understands what is to be represented by the simulation (entities, actions, tasks, processes, interactions, etc.) and how that representation will satisfy the requirements to which the simulation responds. Thus the conceptual model is the basis for judgment about simulation fidelity and validity for any condition that is not specifically tested. The more perspicuous and precise the conceptual model, the more likely it is that the simulation development will both fully satisfy requirements and allow demonstration that the requirements are satisfied (i. e., validation). Methods used in simulation conceptual model development have significant implications for simulation management and for assessment of simulation uncertainty. This paper suggests how to develop and document a simulation conceptual model so that the simulation fidelity and validity can be most effectively determined. These ideas for conceptual model development apply to all simulation varieties. The paper relates these ideas to uncertainty assessments as they relate to simulation fidelity and validity. The paper also explores implications for simulation management from conceptual model development methods, especially relative to reuse of simulation components.
Hybrid Particle-Element Simulation of Impact on Composite Orbital Debris Shields

NASA Technical Reports Server (NTRS)

Fahrenthold, Eric P.

2004-01-01

This report describes the development of new numerical methods and new constitutive models for the simulation of hypervelocity impact effects on spacecraft. The research has included parallel implementation of the numerical methods and material models developed under the project. Validation work has included both one dimensional simulations, for comparison with exact solutions, and three dimensional simulations of published hypervelocity impact experiments. The validated formulations have been applied to simulate impact effects in a velocity and kinetic energy regime outside the capabilities of current experimental methods. The research results presented here allow for the expanded use of numerical simulation, as a complement to experimental work, in future design of spacecraft for hypervelocity impact effects.
Human swallowing simulation based on videofluorography images using Hamiltonian MPS method

NASA Astrophysics Data System (ADS)

Kikuchi, Takahiro; Michiwaki, Yukihiro; Kamiya, Tetsu; Toyama, Yoshio; Tamai, Tasuku; Koshizuka, Seiichi

2015-09-01

In developed nations, swallowing disorders and aspiration pneumonia have become serious problems. We developed a method to simulate the behavior of the organs involved in swallowing to clarify the mechanisms of swallowing and aspiration. The shape model is based on anatomically realistic geometry, and the motion model utilizes forced displacements based on realistic dynamic images to reflect the mechanisms of human swallowing. The soft tissue organs are modeled as nonlinear elastic material using the Hamiltonian MPS method. This method allows for stable simulation of the complex swallowing movement. A penalty method using metaballs is employed to simulate contact between organ walls and smooth sliding along the walls. We performed four numerical simulations under different analysis conditions to represent four cases of swallowing, including a healthy volunteer and a patient with a swallowing disorder. The simulation results were compared to examine the epiglottic downfolding mechanism, which strongly influences the risk of aspiration.
Heat simulation via Scilab programming

NASA Astrophysics Data System (ADS)

Hasan, Mohammad Khatim; Sulaiman, Jumat; Karim, Samsul Arifin Abdul

2014-07-01

This paper discussed the used of an open source sofware called Scilab to develop a heat simulator. In this paper, heat equation was used to simulate heat behavior in an object. The simulator was developed using finite difference method. Numerical experiment output show that Scilab can produce a good heat behavior simulation with marvellous visual output with only developing simple computer code.
Teaching and assessing procedural skills using simulation: metrics and methodology.

PubMed

Lammers, Richard L; Davenport, Moira; Korley, Frederick; Griswold-Theodorson, Sharon; Fitch, Michael T; Narang, Aneesh T; Evans, Leigh V; Gross, Amy; Rodriguez, Elliot; Dodge, Kelly L; Hamann, Cara J; Robey, Walter C

2008-11-01

Simulation allows educators to develop learner-focused training and outcomes-based assessments. However, the effectiveness and validity of simulation-based training in emergency medicine (EM) requires further investigation. Teaching and testing technical skills require methods and assessment instruments that are somewhat different than those used for cognitive or team skills. Drawing from work published by other medical disciplines as well as educational, behavioral, and human factors research, the authors developed six research themes: measurement of procedural skills; development of performance standards; assessment and validation of training methods, simulator models, and assessment tools; optimization of training methods; transfer of skills learned on simulator models to patients; and prevention of skill decay over time. The article reviews relevant and established educational research methodologies and identifies gaps in our knowledge of how physicians learn procedures. The authors present questions requiring further research that, once answered, will advance understanding of simulation-based procedural training and assessment in EM.
Quantitative Technique for Comparing Simulant Materials through Figures of Merit

NASA Technical Reports Server (NTRS)

Rickman, Doug; Hoelzer, Hans; Fourroux, Kathy; Owens, Charles; McLemore, Carole; Fikes, John

2007-01-01

The 1989 workshop report entitled Workshop on Production and Uses of Simulated Lunar Materials and the Lunar Regolith Simulant Materials: Recommendations for Standardization, Production, and Usage, NASA Technical Publication both identified and reinforced a need for a set of standards and requirements for the production and usage of the Lunar simulant materials. As NASA prepares to return to the Moon, and set out to Mars, a set of early requirements have been developed for simulant materials and the initial methods to produce and measure those simulants have been defined. Addressed in the requirements document are: 1) a method for evaluating the quality of any simulant of a regolith, 2) the minimum characteristics for simulants of Lunar regolith, and 3) a method to produce simulants needed for NASA's Exploration mission. As an extension of the requirements document a method to evaluate new and current simulants has been rigorously defined through the mathematics of Figures of Merit (FoM). Requirements and techniques have been developed that allow the simulant provider to compare their product to a standard reference material through Figures of Merit. Standard reference material may be physical material such as the Apollo core samples or material properties predicted for any landing site. The simulant provider is not restricted to providing a single "high fidelity" simulant, which may be costly to produce. The provider can now develop "lower fidelity" simulants for engineering applications such as drilling and mobility applications.

Sprocket- Chain Simulation: Modelling and Simulation of a Multi Physics problem by sequentially coupling MotionSolve and nanoFluidX

NASA Astrophysics Data System (ADS)

Jayanthi, Aditya; Coker, Christopher

2016-11-01

In the last decade, CFD simulations have transitioned from the stage where they are used to validate the final designs to the main stream development of products driven by the simulation. However, there are still niche areas of applications liking oiling simulations, where the traditional CFD simulation times are probative to use them in product development and have to rely on experimental methods, which are expensive. In this paper a unique example of Sprocket-Chain simulation will be presented using nanoFluidx a commercial SPH code developed by FluiDyna GmbH and Altair Engineering. The grid less nature of the of SPH method has inherent advantages in the areas of application with complex geometry which pose severe challenge to classical finite volume CFD methods due to complex moving geometries, moving meshes and high resolution requirements leading to long simulation times. The simulations times using nanoFluidx can be reduced from weeks to days allowing the flexibility to run more simulation and can be in used in main stream product development. The example problem under consideration is a classical Multiphysics problem and a sequentially coupled solution of Motion Solve and nanoFluidX will be presented. This abstract is replacing DFD16-2016-000045.
Challenges of NDE Simulation Tool Challenges of NDE Simulation Tool

NASA Technical Reports Server (NTRS)

Leckey, Cara A. C.; Juarez, Peter D.; Seebo, Jeffrey P.; Frank, Ashley L.

2015-01-01

Realistic nondestructive evaluation (NDE) simulation tools enable inspection optimization and predictions of inspectability for new aerospace materials and designs. NDE simulation tools may someday aid in the design and certification of advanced aerospace components; potentially shortening the time from material development to implementation by industry and government. Furthermore, modeling and simulation are expected to play a significant future role in validating the capabilities and limitations of guided wave based structural health monitoring (SHM) systems. The current state-of-the-art in ultrasonic NDE/SHM simulation cannot rapidly simulate damage detection techniques for large scale, complex geometry composite components/vehicles with realistic damage types. This paper discusses some of the challenges of model development and validation for composites, such as the level of realism and scale of simulation needed for NASA' applications. Ongoing model development work is described along with examples of model validation studies. The paper will also discuss examples of the use of simulation tools at NASA to develop new damage characterization methods, and associated challenges of validating those methods.
Development of modelling method selection tool for health services management: from problem structuring methods to modelling and simulation methods.

PubMed

Jun, Gyuchan T; Morris, Zoe; Eldabi, Tillal; Harper, Paul; Naseer, Aisha; Patel, Brijesh; Clarkson, John P

2011-05-19

There is an increasing recognition that modelling and simulation can assist in the process of designing health care policies, strategies and operations. However, the current use is limited and answers to questions such as what methods to use and when remain somewhat underdeveloped. The aim of this study is to provide a mechanism for decision makers in health services planning and management to compare a broad range of modelling and simulation methods so that they can better select and use them or better commission relevant modelling and simulation work. This paper proposes a modelling and simulation method comparison and selection tool developed from a comprehensive literature review, the research team's extensive expertise and inputs from potential users. Twenty-eight different methods were identified, characterised by their relevance to different application areas, project life cycle stages, types of output and levels of insight, and four input resources required (time, money, knowledge and data). The characterisation is presented in matrix forms to allow quick comparison and selection. This paper also highlights significant knowledge gaps in the existing literature when assessing the applicability of particular approaches to health services management, where modelling and simulation skills are scarce let alone money and time. A modelling and simulation method comparison and selection tool is developed to assist with the selection of methods appropriate to supporting specific decision making processes. In particular it addresses the issue of which method is most appropriate to which specific health services management problem, what the user might expect to be obtained from the method, and what is required to use the method. In summary, we believe the tool adds value to the scarce existing literature on methods comparison and selection.
Simulation-Based Valuation of Transactive Energy Systems

DOE PAGES

Huang, Qiuhua; McDermott, Tom; Tang, Yingying; ...

2018-05-18

Transactive Energy (TE) has been recognized as a promising technique for integrating responsive loads and distributed energy resources as well as advancing grid modernization. To help the industry better understand the value of TE and compare different TE schemes in a systematic and transparent manner, a comprehensive simulation-based TE valuation method is developed. The method has the following salient features: 1) it formally defines the valuation scenarios, use cases, baseline and valuation metrics; 2) an open-source simulation platform for transactive energy systems has been developed by integrating transmission, distribution and building simulators, and plugin TE and non-TE agents through themore » Framework for Network Co-Simulation (FNCS); 3) transparency and flexibility of the valuation is enhanced through separation of simulation and valuation, base valuation metrics and final valuation metrics. In conclusion, a valuation example based on the Smart Grid Interoperability Panel (SGIP) Use Case 1 is provided to demonstrate the developed TE simulation program and the valuation method.« less
Simulation-Based Valuation of Transactive Energy Systems

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

Huang, Qiuhua; McDermott, Tom; Tang, Yingying

Transactive Energy (TE) has been recognized as a promising technique for integrating responsive loads and distributed energy resources as well as advancing grid modernization. To help the industry better understand the value of TE and compare different TE schemes in a systematic and transparent manner, a comprehensive simulation-based TE valuation method is developed. The method has the following salient features: 1) it formally defines the valuation scenarios, use cases, baseline and valuation metrics; 2) an open-source simulation platform for transactive energy systems has been developed by integrating transmission, distribution and building simulators, and plugin TE and non-TE agents through themore » Framework for Network Co-Simulation (FNCS); 3) transparency and flexibility of the valuation is enhanced through separation of simulation and valuation, base valuation metrics and final valuation metrics. In conclusion, a valuation example based on the Smart Grid Interoperability Panel (SGIP) Use Case 1 is provided to demonstrate the developed TE simulation program and the valuation method.« less
Numerical simulation of electromagnetic waves in Schwarzschild space-time by finite difference time domain method and Green function method

NASA Astrophysics Data System (ADS)

Jia, Shouqing; La, Dongsheng; Ma, Xuelian

2018-04-01

The finite difference time domain (FDTD) algorithm and Green function algorithm are implemented into the numerical simulation of electromagnetic waves in Schwarzschild space-time. FDTD method in curved space-time is developed by filling the flat space-time with an equivalent medium. Green function in curved space-time is obtained by solving transport equations. Simulation results validate both the FDTD code and Green function code. The methods developed in this paper offer a tool to solve electromagnetic scattering problems.
Computer Simulation Is an Undervalued Tool for Genetic Analysis: A Historical View and Presentation of SHIMSHON – A Web-Based Genetic Simulation Package

PubMed Central

Greenberg, David A.

2011-01-01

Computer simulation methods are under-used tools in genetic analysis because simulation approaches have been portrayed as inferior to analytic methods. Even when simulation is used, its advantages are not fully exploited. Here, I present SHIMSHON, our package of genetic simulation programs that have been developed, tested, used for research, and used to generated data for Genetic Analysis Workshops (GAW). These simulation programs, now web-accessible, can be used by anyone to answer questions about designing and analyzing genetic disease studies for locus identification. This work has three foci: (1) the historical context of SHIMSHON's development, suggesting why simulation has not been more widely used so far. (2) Advantages of simulation: computer simulation helps us to understand how genetic analysis methods work. It has advantages for understanding disease inheritance and methods for gene searches. Furthermore, simulation methods can be used to answer fundamental questions that either cannot be answered by analytical approaches or cannot even be defined until the problems are identified and studied, using simulation. (3) I argue that, because simulation was not accepted, there was a failure to grasp the meaning of some simulation-based studies of linkage. This may have contributed to perceived weaknesses in linkage analysis; weaknesses that did not, in fact, exist. PMID:22189467
Development of a fuel cell plug-in hybrid electric vehicle and vehicle simulator for energy management assessment

NASA Astrophysics Data System (ADS)

Meintz, Andrew Lee

This dissertation offers a description of the development of a fuel cell plug-in hybrid electric vehicle focusing on the propulsion architecture selection, propulsion system control, and high-level energy management. Two energy management techniques have been developed and implemented for real-time control of the vehicle. The first method is a heuristic method that relies on a short-term moving average of the vehicle power requirements. The second method utilizes an affine function of the short-term and long-term moving average vehicle power requirements. The development process of these methods has required the creation of a vehicle simulator capable of estimating the effect of changes to the energy management control techniques on the overall vehicle energy efficiency. Furthermore, the simulator has allowed for the refinement of the energy management methods and for the stability of the method to be analyzed prior to on-road testing. This simulator has been verified through on-road testing of a constructed prototype vehicle under both highway and city driving schedules for each energy management method. The results of the finalized vehicle control strategies are compared with the simulator predictions and an assessment of the effectiveness of both strategies is discussed. The methods have been evaluated for energy consumption in the form of both hydrogen fuel and stored electricity from grid charging.
An overview of computational simulation methods for composite structures failure and life analysis

NASA Technical Reports Server (NTRS)

Chamis, Christos C.

1993-01-01

Three parallel computational simulation methods are being developed at the LeRC Structural Mechanics Branch (SMB) for composite structures failure and life analysis: progressive fracture CODSTRAN; hierarchical methods for high-temperature composites; and probabilistic evaluation. Results to date demonstrate that these methods are effective in simulating composite structures failure/life/reliability.
Acoustic Parametric Array for Identifying Standoff Targets

NASA Astrophysics Data System (ADS)

Hinders, M. K.; Rudd, K. E.

2010-02-01

An integrated simulation method for investigating nonlinear sound beams and 3D acoustic scattering from any combination of complicated objects is presented. A standard finite-difference simulation method is used to model pulsed nonlinear sound propagation from a source to a scattering target via the KZK equation. Then, a parallel 3D acoustic simulation method based on the finite integration technique is used to model the acoustic wave interaction with the target. Any combination of objects and material layers can be placed into the 3D simulation space to study the resulting interaction. Several example simulations are presented to demonstrate the simulation method and 3D visualization techniques. The combined simulation method is validated by comparing experimental and simulation data and a demonstration of how this combined simulation method assisted in the development of a nonlinear acoustic concealed weapons detector is also presented.
Simulation methods supporting homologation of Electronic Stability Control in vehicle variants

NASA Astrophysics Data System (ADS)

Lutz, Albert; Schick, Bernhard; Holzmann, Henning; Kochem, Michael; Meyer-Tuve, Harald; Lange, Olav; Mao, Yiqin; Tosolin, Guido

2017-10-01

Vehicle simulation has a long tradition in the automotive industry as a powerful supplement to physical vehicle testing. In the field of Electronic Stability Control (ESC) system, the simulation process has been well established to support the ESC development and application by suppliers and Original Equipment Manufacturers (OEMs). The latest regulation of the United Nations Economic Commission for Europe UN/ECE-R 13 allows also for simulation-based homologation. This extends the usage of simulation from ESC development to homologation. This paper gives an overview of simulation methods, as well as processes and tools used for the homologation of ESC in vehicle variants. The paper first describes the generic homologation process according to the European Regulation (UN/ECE-R 13H, UN/ECE-R 13/11) and U.S. Federal Motor Vehicle Safety Standard (FMVSS 126). Subsequently the ESC system is explained as well as the generic application and release process at the supplier and OEM side. Coming up with the simulation methods, the ESC development and application process needs to be adapted for the virtual vehicles. The simulation environment, consisting of vehicle model, ESC model and simulation platform, is explained in detail with some exemplary use-cases. In the final section, examples of simulation-based ESC homologation in vehicle variants are shown for passenger cars, light trucks, heavy trucks and trailers. This paper is targeted to give a state-of-the-art account of the simulation methods supporting the homologation of ESC systems in vehicle variants. However, the described approach and the lessons learned can be used as reference in future for an extended usage of simulation-supported releases of the ESC system up to the development and release of driver assistance systems.
Computer-assisted design and finite element simulation of braces for the treatment of adolescent idiopathic scoliosis using a coronal plane radiograph and surface topography.

PubMed

Pea, Rany; Dansereau, Jean; Caouette, Christiane; Cobetto, Nikita; Aubin, Carl-Éric

2018-05-01

Orthopedic braces made by Computer-Aided Design and Manufacturing and numerical simulation were shown to improve spinal deformities correction in adolescent idiopathic scoliosis while using less material. Simulations with BraceSim (Rodin4D, Groupe Lagarrigue, Bordeaux, France) require a sagittal radiograph, not always available. The objective was to develop an innovative modeling method based on a single coronal radiograph and surface topography, and assess the effectiveness of braces designed with this approach. With a patient coronal radiograph and a surface topography, the developed method allowed the 3D reconstruction of the spine, rib cage and pelvis using geometric models from a database and a free form deformation technique. The resulting 3D reconstruction converted into a finite element model was used to design and simulate the correction of a brace. The developed method was tested with data from ten scoliosis cases. The simulated correction was compared to analogous simulations performed with a 3D reconstruction built using two radiographs and surface topography (validated gold standard reference). There was an average difference of 1.4°/1.7° for the thoracic/lumbar Cobb angle, and 2.6°/5.5° for the kyphosis/lordosis between the developed reconstruction method and the reference. The average difference of the simulated correction was 2.8°/2.4° for the thoracic/lumbar Cobb angles and 3.5°/5.4° the kyphosis/lordosis. This study showed the feasibility to design and simulate brace corrections based on a new modeling method with a single coronal radiograph and surface topography. This innovative method could be used to improve brace designs, at a lesser radiation dose for the patient. Copyright © 2018 Elsevier Ltd. All rights reserved.
Computational Methods Development at Ames

NASA Technical Reports Server (NTRS)

Kwak, Dochan; Smith, Charles A. (Technical Monitor)

1998-01-01

This viewgraph presentation outlines the development at Ames Research Center of advanced computational methods to provide appropriate fidelity computational analysis/design capabilities. Current thrusts of the Ames research include: 1) methods to enhance/accelerate viscous flow simulation procedures, and the development of hybrid/polyhedral-grid procedures for viscous flow; 2) the development of real time transonic flow simulation procedures for a production wind tunnel, and intelligent data management technology; and 3) the validation of methods and the flow physics study gives historical precedents to above research, and speculates on its future course.
Evaluation of automated decisionmaking methodologies and development of an integrated robotic system simulation, appendix A

NASA Technical Reports Server (NTRS)

Haley, D. C.; Almand, B. J.; Thomas, M. M.; Krauze, L. D.; Gremban, K. D.; Sanborn, J. C.; Kelly, J. H.; Depkovich, T. M.

1984-01-01

A generic computer simulation for manipulator systems (ROBSIM) was implemented and the specific technologies necessary to increase the role of automation in various missions were developed. The specific items developed were: (1) Capability for definition of a manipulator system consisting of multiple arms, load objects, and an environment; (2) Capability for kinematic analysis, requirements analysis, and response simulation of manipulator motion; (3) Postprocessing options such as graphic replay of simulated motion and manipulator parameter plotting; (4) Investigation and simulation of various control methods including manual force/torque and active compliance control; (5) Evaluation and implementation of three obstacle avoidance methods; (6) Video simulation and edge detection; and (7) Software simulation validation. This appendix is the user's guide and includes examples of program runs and outputs as well as instructions for program use.
Challenges of NDE simulation tool validation, optimization, and utilization for composites

NASA Astrophysics Data System (ADS)

Leckey, Cara A. C.; Seebo, Jeffrey P.; Juarez, Peter

2016-02-01

Rapid, realistic nondestructive evaluation (NDE) simulation tools can aid in inspection optimization and prediction of inspectability for advanced aerospace materials and designs. NDE simulation tools may someday aid in the design and certification of aerospace components; potentially shortening the time from material development to implementation by industry and government. Furthermore, ultrasound modeling and simulation are expected to play a significant future role in validating the capabilities and limitations of guided wave based structural health monitoring (SHM) systems. The current state-of-the-art in ultrasonic NDE/SHM simulation is still far from the goal of rapidly simulating damage detection techniques for large scale, complex geometry composite components/vehicles containing realistic damage types. Ongoing work at NASA Langley Research Center is focused on advanced ultrasonic simulation tool development. This paper discusses challenges of simulation tool validation, optimization, and utilization for composites. Ongoing simulation tool development work is described along with examples of simulation validation and optimization challenges that are more broadly applicable to all NDE simulation tools. The paper will also discuss examples of simulation tool utilization at NASA to develop new damage characterization methods for composites, and associated challenges in experimentally validating those methods.
Fluid-structure interaction simulations of deformable structures with non-linear thin shell elements

NASA Astrophysics Data System (ADS)

Asgharzadeh, Hafez; Hedayat, Mohammadali; Borazjani, Iman; Scientific Computing; Biofluids Laboratory Team

2017-11-01

Large deformation of structures in a fluid is simulated using a strongly coupled partitioned fluid-structure interaction (FSI) approach which is stabilized with under-relaxation and the Aitken acceleration technique. The fluid is simulated using a recently developed implicit Newton-Krylov method with a novel analytical Jacobian. Structures are simulated using a triangular thin-shell finite element formulation, which considers only translational degrees of freedom. The thin-shell method is developed on the top of a previously implemented membrane finite element formulation. A sharp interface immersed boundary method is used to handle structures in the fluid domain. The developed FSI framework is validated against two three-dimensional experiments: (1) a flexible aquatic vegetation in the fluid and (2) a heaving flexible panel in fluid. Furthermore, the developed FSI framework is used to simulate tissue heart valves, which involve large deformations and non-linear material properties. This work was supported by American Heart Association (AHA) Grant 13SDG17220022 and the Center of Computational Research (CCR) of University at Buffalo.
Development of Human Posture Simulation Method for Assessing Posture Angles and Spinal Loads

PubMed Central

Lu, Ming-Lun; Waters, Thomas; Werren, Dwight

2015-01-01

Video-based posture analysis employing a biomechanical model is gaining a growing popularity for ergonomic assessments. A human posture simulation method of estimating multiple body postural angles and spinal loads from a video record was developed to expedite ergonomic assessments. The method was evaluated by a repeated measures study design with three trunk flexion levels, two lift asymmetry levels, three viewing angles and three trial repetitions as experimental factors. The study comprised two phases evaluating the accuracy of simulating self and other people’s lifting posture via a proxy of a computer-generated humanoid. The mean values of the accuracy of simulating self and humanoid postures were 12° and 15°, respectively. The repeatability of the method for the same lifting condition was excellent (~2°). The least simulation error was associated with side viewing angle. The estimated back compressive force and moment, calculated by a three dimensional biomechanical model, exhibited a range of 5% underestimation. The posture simulation method enables researchers to simultaneously quantify body posture angles and spinal loading variables with accuracy and precision comparable to on-screen posture matching methods. PMID:26361435
Enhanced sampling simulations to construct free-energy landscape of protein-partner substrate interaction.

PubMed

Ikebe, Jinzen; Umezawa, Koji; Higo, Junichi

2016-03-01

Molecular dynamics (MD) simulations using all-atom and explicit solvent models provide valuable information on the detailed behavior of protein-partner substrate binding at the atomic level. As the power of computational resources increase, MD simulations are being used more widely and easily. However, it is still difficult to investigate the thermodynamic properties of protein-partner substrate binding and protein folding with conventional MD simulations. Enhanced sampling methods have been developed to sample conformations that reflect equilibrium conditions in a more efficient manner than conventional MD simulations, thereby allowing the construction of accurate free-energy landscapes. In this review, we discuss these enhanced sampling methods using a series of case-by-case examples. In particular, we review enhanced sampling methods conforming to trivial trajectory parallelization, virtual-system coupled multicanonical MD, and adaptive lambda square dynamics. These methods have been recently developed based on the existing method of multicanonical MD simulation. Their applications are reviewed with an emphasis on describing their practical implementation. In our concluding remarks we explore extensions of the enhanced sampling methods that may allow for even more efficient sampling.
Simulation verification techniques study

NASA Technical Reports Server (NTRS)

Schoonmaker, P. B.; Wenglinski, T. H.

1975-01-01

Results are summarized of the simulation verification techniques study which consisted of two tasks: to develop techniques for simulator hardware checkout and to develop techniques for simulation performance verification (validation). The hardware verification task involved definition of simulation hardware (hardware units and integrated simulator configurations), survey of current hardware self-test techniques, and definition of hardware and software techniques for checkout of simulator subsystems. The performance verification task included definition of simulation performance parameters (and critical performance parameters), definition of methods for establishing standards of performance (sources of reference data or validation), and definition of methods for validating performance. Both major tasks included definition of verification software and assessment of verification data base impact. An annotated bibliography of all documents generated during this study is provided.
The diffusive finite state projection algorithm for efficient simulation of the stochastic reaction-diffusion master equation.

PubMed

Drawert, Brian; Lawson, Michael J; Petzold, Linda; Khammash, Mustafa

2010-02-21

We have developed a computational framework for accurate and efficient simulation of stochastic spatially inhomogeneous biochemical systems. The new computational method employs a fractional step hybrid strategy. A novel formulation of the finite state projection (FSP) method, called the diffusive FSP method, is introduced for the efficient and accurate simulation of diffusive transport. Reactions are handled by the stochastic simulation algorithm.

Development of a Hybrid RANS/LES Method for Compressible Mixing Layer Simulations

NASA Technical Reports Server (NTRS)

Georgiadis, Nicholas J.; Alexander, J. Iwan D.; Reshotko, Eli

2001-01-01

A hybrid method has been developed for simulations of compressible turbulent mixing layers. Such mixing layers dominate the flows in exhaust systems of modem day aircraft and also those of hypersonic vehicles currently under development. The hybrid method uses a Reynolds-averaged Navier-Stokes (RANS) procedure to calculate wall bounded regions entering a mixing section, and a Large Eddy Simulation (LES) procedure to calculate the mixing dominated regions. A numerical technique was developed to enable the use of the hybrid RANS/LES method on stretched, non-Cartesian grids. The hybrid RANS/LES method is applied to a benchmark compressible mixing layer experiment. Preliminary two-dimensional calculations are used to investigate the effects of axial grid density and boundary conditions. Actual LES calculations, performed in three spatial directions, indicated an initial vortex shedding followed by rapid transition to turbulence, which is in agreement with experimental observations.
Monte Carlo Simulations and Generation of the SPI Response

NASA Technical Reports Server (NTRS)

Sturner, S. J.; Shrader, C. R.; Weidenspointner, G.; Teegarden, B. J.; Attie, D.; Diehl, R.; Ferguson, C.; Jean, P.; vonKienlin, A.

2003-01-01

In this paper we discuss the methods developed for the production of the INTEGRAL/SPI instrument response. The response files were produced using a suite of Monte Carlo simulation software developed at NASA/GSFC based on the GEANT-3 package available from CERN. The production of the INTEGRAL/SPI instrument response also required the development of a detailed computer mass model for SPI. We discuss our extensive investigations into methods to reduce both the computation time and storage requirements for the SPI response. We also discuss corrections to the simulated response based on our comparison of ground and inflight calibration data with MGEANT simulation.
Monte Carlo Simulations and Generation of the SPI Response

NASA Technical Reports Server (NTRS)

Sturner, S. J.; Shrader, C. R.; Weidenspointner, G.; Teegarden, B. J.; Attie, D.; Cordier, B.; Diehl, R.; Ferguson, C.; Jean, P.; vonKienlin, A.

2003-01-01

In this paper we discuss the methods developed for the production of the INTEGRAL/SPI instrument response. The response files were produced using a suite of Monte Carlo simulation software developed at NASA/GSFC based on the GEANT-3 package available from CERN. The production of the INTEGRAL/SPI instrument response also required the development of a detailed computer mass model for SPI. We discuss ow extensive investigations into methods to reduce both the computation time and storage requirements for the SPI response. We also discuss corrections to the simulated response based on our comparison of ground and infiight Calibration data with MGEANT simulations.
Non-Adiabatic Molecular Dynamics Methods for Materials Discovery

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

Furche, Filipp; Parker, Shane M.; Muuronen, Mikko J.

2017-04-04

The flow of radiative energy in light-driven materials such as photosensitizer dyes or photocatalysts is governed by non-adiabatic transitions between electronic states and cannot be described within the Born-Oppenheimer approximation commonly used in electronic structure theory. The non-adiabatic molecular dynamics (NAMD) methods based on Tully surface hopping and time-dependent density functional theory developed in this project have greatly extended the range of molecular materials that can be tackled by NAMD simulations. New algorithms to compute molecular excited state and response properties efficiently were developed. Fundamental limitations of common non-linear response methods were discovered and characterized. Methods for accurate computations ofmore » vibronic spectra of materials such as black absorbers were developed and applied. It was shown that open-shell TDDFT methods capture bond breaking in NAMD simulations, a longstanding challenge for single-reference molecular dynamics simulations. The methods developed in this project were applied to study the photodissociation of acetaldehyde and revealed that non-adiabatic effects are experimentally observable in fragment kinetic energy distributions. Finally, the project enabled the first detailed NAMD simulations of photocatalytic water oxidation by titania nanoclusters, uncovering the mechanism of this fundamentally important reaction for fuel generation and storage.« less
ISS Double-Gimbaled CMG Subsystem Simulation Using the Agile Development Method

NASA Technical Reports Server (NTRS)

Inampudi, Ravi

2016-01-01

This paper presents an evolutionary approach in simulating a cluster of 4 Control Moment Gyros (CMG) on the International Space Station (ISS) using a common sense approach (the agile development method) for concurrent mathematical modeling and simulation of the CMG subsystem. This simulation is part of Training systems for the 21st Century simulator which will provide training for crew members, instructors, and flight controllers. The basic idea of how the CMGs on the space station are used for its non-propulsive attitude control is briefly explained to set up the context for simulating a CMG subsystem. Next different reference frames and the detailed equations of motion (EOM) for multiple double-gimbal variable-speed control moment gyroscopes (DGVs) are presented. Fixing some of the terms in the EOM becomes the special case EOM for ISS's double-gimbaled fixed speed CMGs. CMG simulation development using the agile development method is presented in which customer's requirements and solutions evolve through iterative analysis, design, coding, unit testing and acceptance testing. At the end of the iteration a set of features implemented in that iteration are demonstrated to the flight controllers thus creating a short feedback loop and helping in creating adaptive development cycles. The unified modeling language (UML) tool is used in illustrating the user stories, class designs and sequence diagrams. This incremental development approach of mathematical modeling and simulating the CMG subsystem involved the development team and the customer early on, thus improving the quality of the working CMG system in each iteration and helping the team to accurately predict the cost, schedule and delivery of the software.
Development of a Standalone Thermal Wellbore Simulator

NASA Astrophysics Data System (ADS)

Xiong, Wanqiang

With continuous developments of various different sophisticated wells in the petroleum industry, wellbore modeling and simulation have increasingly received more attention. Especially in unconventional oil and gas recovery processes, there is a growing demand for more accurate wellbore modeling. Despite notable advancements made in wellbore modeling, none of the existing wellbore simulators has been as successful as reservoir simulators such as Eclipse and CMG's and further research works on handling issues such as accurate heat loss modeling and multi-tubing wellbore modeling are really necessary. A series of mathematical equations including main governing equations, auxiliary equations, PVT equations, thermodynamic equations, drift-flux model equations, and wellbore heat loss calculation equations are collected and screened from publications. Based on these modeling equations, workflows for wellbore simulation and software development are proposed. Research works are conducted in key steps for developing a wellbore simulator: discretization, a grid system, a solution method, a linear equation solver, and computer language. A standalone thermal wellbore simulator is developed by using standard C++ language. This wellbore simulator can simulate single-phase injection and production, two-phase steam injection and two-phase oil and water production. By implementing a multi-part scheme which divides a wellbore with sophisticated configuration into several relative simple simulation running units, this simulator can handle different complex wellbores: wellbore with multistage casings, horizontal wells, multilateral wells and double tubing. In pursuance of improved accuracy of heat loss calculations to surrounding formations, a semi-numerical method is proposed and a series of FLUENT simulations have been conducted in this study. This semi-numerical method involves extending the 2D formation heat transfer simulation to include a casing wall and cement and adopting new correlations regressed by this study. Meanwhile, a correlation for handling heat transfer in double-tubing annulus is regressed. This work initiates the research on heat transfer in a double-tubing wellbore system. A series of validation and test works are performed in hot water injection, steam injection, real filed data, a horizontal well, a double-tubing well and comparison with the Ramey method. The program in this study also performs well in matching with real measured field data, simulation in horizontal wells and double-tubing wells.
Parameter Studies, time-dependent simulations and design with automated Cartesian methods

NASA Technical Reports Server (NTRS)

Aftosmis, Michael

2005-01-01

Over the past decade, NASA has made a substantial investment in developing adaptive Cartesian grid methods for aerodynamic simulation. Cartesian-based methods played a key role in both the Space Shuttle Accident Investigation and in NASA's return to flight activities. The talk will provide an overview of recent technological developments focusing on the generation of large-scale aerodynamic databases, automated CAD-based design, and time-dependent simulations with of bodies in relative motion. Automation, scalability and robustness underly all of these applications and research in each of these topics will be presented.
Technical Evaluation Report for Symposium AVT-147: Computational Uncertainty in Military Vehicle Design

NASA Technical Reports Server (NTRS)

Radespiel, Rolf; Hemsch, Michael J.

2007-01-01

The complexity of modern military systems, as well as the cost and difficulty associated with experimentally verifying system and subsystem design makes the use of high-fidelity based simulation a future alternative for design and development. The predictive ability of such simulations such as computational fluid dynamics (CFD) and computational structural mechanics (CSM) have matured significantly. However, for numerical simulations to be used with confidence in design and development, quantitative measures of uncertainty must be available. The AVT 147 Symposium has been established to compile state-of-the art methods of assessing computational uncertainty, to identify future research and development needs associated with these methods, and to present examples of how these needs are being addressed and how the methods are being applied. Papers were solicited that address uncertainty estimation associated with high fidelity, physics-based simulations. The solicitation included papers that identify sources of error and uncertainty in numerical simulation from either the industry perspective or from the disciplinary or cross-disciplinary research perspective. Examples of the industry perspective were to include how computational uncertainty methods are used to reduce system risk in various stages of design or development.
Heuristic Identification of Biological Architectures for Simulating Complex Hierarchical Genetic Interactions

PubMed Central

Moore, Jason H; Amos, Ryan; Kiralis, Jeff; Andrews, Peter C

2015-01-01

Simulation plays an essential role in the development of new computational and statistical methods for the genetic analysis of complex traits. Most simulations start with a statistical model using methods such as linear or logistic regression that specify the relationship between genotype and phenotype. This is appealing due to its simplicity and because these statistical methods are commonly used in genetic analysis. It is our working hypothesis that simulations need to move beyond simple statistical models to more realistically represent the biological complexity of genetic architecture. The goal of the present study was to develop a prototype genotype–phenotype simulation method and software that are capable of simulating complex genetic effects within the context of a hierarchical biology-based framework. Specifically, our goal is to simulate multilocus epistasis or gene–gene interaction where the genetic variants are organized within the framework of one or more genes, their regulatory regions and other regulatory loci. We introduce here the Heuristic Identification of Biological Architectures for simulating Complex Hierarchical Interactions (HIBACHI) method and prototype software for simulating data in this manner. This approach combines a biological hierarchy, a flexible mathematical framework, a liability threshold model for defining disease endpoints, and a heuristic search strategy for identifying high-order epistatic models of disease susceptibility. We provide several simulation examples using genetic models exhibiting independent main effects and three-way epistatic effects. PMID:25395175
A novel energy conversion based method for velocity correction in molecular dynamics simulations

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

Jin, Hanhui; Collaborative Innovation Center of Advanced Aero-Engine, Hangzhou 310027; Liu, Ningning

2017-05-01

Molecular dynamics (MD) simulation has become an important tool for studying micro- or nano-scale dynamics and the statistical properties of fluids and solids. In MD simulations, there are mainly two approaches: equilibrium and non-equilibrium molecular dynamics (EMD and NEMD). In this paper, a new energy conversion based correction (ECBC) method for MD is developed. Unlike the traditional systematic correction based on macroscopic parameters, the ECBC method is developed strictly based on the physical interaction processes between the pair of molecules or atoms. The developed ECBC method can apply to EMD and NEMD directly. While using MD with this method, themore » difference between the EMD and NEMD is eliminated, and no macroscopic parameters such as external imposed potentials or coefficients are needed. With this method, many limits of using MD are lifted. The application scope of MD is greatly extended.« less
Simulation of Mirror Electron Microscopy Caustic Images in Three-Dimensions

NASA Astrophysics Data System (ADS)

Kennedy, S. M.; Zheng, C. X.; Jesson, D. E.

A full, three-dimensional (3D) ray tracing approach is developed to simulate the caustics visible in mirror electron microscopy (MEM). The method reproduces MEM image contrast resulting from 3D surface relief. To illustrate the potential of the simulation methods, we study the evolution of crater contrast associated with a movie of GaAs structures generated by the droplet epitaxy technique. Specifically, we simulate the image contrast resulting from both a precursor stage and the final crater morphology which is consistent with an inverted pyramid consisting of (111) facet walls. The method therefore facilities the study of how self-assembled quantum structures evolve with time and, in particular, the development of anisotropic features including faceting.
Determination of the transmission coefficients for quantum structures using FDTD method.

PubMed

Peng, Yangyang; Wang, Xiaoying; Sui, Wenquan

2011-12-01

The purpose of this work is to develop a simple method to incorporate quantum effect in traditional finite-difference time-domain (FDTD) simulators. Witch could make it possible to co-simulate systems include quantum structures and traditional components. In this paper, tunneling transmission coefficient is calculated by solving time-domain Schrödinger equation with a developed FDTD technique, called FDTD-S method. To validate the feasibility of the method, a simple resonant tunneling diode (RTD) structure model has been simulated using the proposed method. The good agreement between the numerical and analytical results proves its accuracy. The effectness and accuracy of this approach makes it a potential method for analysis and design of hybrid systems includes quantum structures and traditional components.
Situating Computer Simulation Professional Development: Does It Promote Inquiry-Based Simulation Use?

ERIC Educational Resources Information Center

Gonczi, Amanda L.; Maeng, Jennifer L.; Bell, Randy L.; Whitworth, Brooke A.

2016-01-01

This mixed-methods study sought to identify professional development implementation variables that may influence participant (a) adoption of simulations, and (b) use for inquiry-based science instruction. Two groups (Cohort 1, N = 52; Cohort 2, N = 104) received different professional development. Cohort 1 was focused on Web site use mechanics.…
CAE "FOCUS" for modelling and simulating electron optics systems: development and application

NASA Astrophysics Data System (ADS)

Trubitsyn, Andrey; Grachev, Evgeny; Gurov, Victor; Bochkov, Ilya; Bochkov, Victor

2017-02-01

Electron optics is a theoretical base of scientific instrument engineering. Mathematical simulation of occurring processes is a base for contemporary design of complicated devices of the electron optics. Problems of the numerical mathematical simulation are effectively solved by CAE system means. CAE "FOCUS" developed by the authors includes fast and accurate methods: boundary element method (BEM) for the electric field calculation, Runge-Kutta- Fieghlberg method for the charged particle trajectory computation controlling an accuracy of calculations, original methods for search of terms for the angular and time-of-flight focusing. CAE "FOCUS" is organized as a collection of modules each of which solves an independent (sub) task. A range of physical and analytical devices, in particular a microfocus X-ray tube of high power, has been developed using this soft.
Template-Based Geometric Simulation of Flexible Frameworks

PubMed Central

Wells, Stephen A.; Sartbaeva, Asel

2012-01-01

Specialised modelling and simulation methods implementing simplified physical models are valuable generators of insight. Template-based geometric simulation is a specialised method for modelling flexible framework structures made up of rigid units. We review the background, development and implementation of the method, and its applications to the study of framework materials such as zeolites and perovskites. The “flexibility window” property of zeolite frameworks is a particularly significant discovery made using geometric simulation. Software implementing geometric simulation of framework materials, “GASP”, is freely available to researchers. PMID:28817055
A wall interference assessment/correction system

NASA Technical Reports Server (NTRS)

Lo, Ching F.; Ulbrich, N.; Sickles, W. L.; Qian, Cathy X.

1992-01-01

A Wall Signature method, the Hackett method, has been selected to be adapted for the 12-ft Wind Tunnel wall interference assessment/correction (WIAC) system in the present phase. This method uses limited measurements of the static pressure at the wall, in conjunction with the solid wall boundary condition, to determine the strength and distribution of singularities representing the test article. The singularities are used in turn for estimating wall interferences at the model location. The Wall Signature method will be formulated for application to the unique geometry of the 12-ft Tunnel. The development and implementation of a working prototype will be completed, delivered and documented with a software manual. The WIAC code will be validated by conducting numerically simulated experiments rather than actual wind tunnel experiments. The simulations will be used to generate both free-air and confined wind-tunnel flow fields for each of the test articles over a range of test configurations. Specifically, the pressure signature at the test section wall will be computed for the tunnel case to provide the simulated 'measured' data. These data will serve as the input for the WIAC method-Wall Signature method. The performance of the WIAC method then may be evaluated by comparing the corrected parameters with those for the free-air simulation. Each set of wind tunnel/test article numerical simulations provides data to validate the WIAC method. A numerical wind tunnel test simulation is initiated to validate the WIAC methods developed in the project. In the present reported period, the blockage correction has been developed and implemented for a rectangular tunnel as well as the 12-ft Pressure Tunnel. An improved wall interference assessment and correction method for three-dimensional wind tunnel testing is presented in the appendix.
Effective description of a 3D object for photon transportation in Monte Carlo simulation

NASA Astrophysics Data System (ADS)

Suganuma, R.; Ogawa, K.

2000-06-01

Photon transport simulation by means of the Monte Carlo method is an indispensable technique for examining scatter and absorption correction methods in SPECT and PET. The authors have developed a method for object description with maximum size regions (maximum rectangular regions: MRRs) to speed up photon transport simulation, and compared the computation time with that for conventional object description methods, a voxel-based (VB) method and an octree method, in the simulations of two kinds of phantoms. The simulation results showed that the computation time with the proposed method became about 50% of that with the VD method and about 70% of that with the octree method for a high resolution MCAT phantom. Here, details of the expansion of the MRR method to three dimensions are given. Moreover, the effectiveness of the proposed method was compared with the VB and octree methods.
Nonlinear relaxation algorithms for circuit simulation

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

Saleh, R.A.

Circuit simulation is an important Computer-Aided Design (CAD) tool in the design of Integrated Circuits (IC). However, the standard techniques used in programs such as SPICE result in very long computer-run times when applied to large problems. In order to reduce the overall run time, a number of new approaches to circuit simulation were developed and are described. These methods are based on nonlinear relaxation techniques and exploit the relative inactivity of large circuits. Simple waveform-processing techniques are described to determine the maximum possible speed improvement that can be obtained by exploiting this property of large circuits. Three simulation algorithmsmore » are described, two of which are based on the Iterated Timing Analysis (ITA) method and a third based on the Waveform-Relaxation Newton (WRN) method. New programs that incorporate these techniques were developed and used to simulate a variety of industrial circuits. The results from these simulations are provided. The techniques are shown to be much faster than the standard approach. In addition, a number of parallel aspects of these algorithms are described, and a general space-time model of parallel-task scheduling is developed.« less
Development of the Next Generation of Biogeochemistry Simulations Using EMSL's NWChem Molecular Modeling Software

NASA Astrophysics Data System (ADS)

Bylaska, E. J.; Kowalski, K.; Apra, E.; Govind, N.; Valiev, M.

2017-12-01

Methods of directly simulating the behavior of complex strongly interacting atomic systems (molecular dynamics, Monte Carlo) have provided important insight into the behavior of nanoparticles, biogeochemical systems, mineral/fluid systems, nanoparticles, actinide systems and geofluids. The limitation of these methods to even wider applications is the difficulty of developing accurate potential interactions in these systems at the molecular level that capture their complex chemistry. The well-developed tools of quantum chemistry and physics have been shown to approach the accuracy required. However, despite the continuous effort being put into improving their accuracy and efficiency, these tools will be of little value to condensed matter problems without continued improvements in techniques to traverse and sample the high-dimensional phase space needed to span the ˜10^12 time scale differences between molecular simulation and chemical events. In recent years, we have made considerable progress in developing electronic structure and AIMD methods tailored to treat biochemical and geochemical problems, including very efficient implementations of many-body methods, fast exact exchange methods, electron-transfer methods, excited state methods, QM/MM, and new parallel algorithms that scale to +100,000 cores. The poster will focus on the fundamentals of these methods and the realities in terms of system size, computational requirements and simulation times that are required for their application to complex biogeochemical systems.
A scalable parallel black oil simulator on distributed memory parallel computers

NASA Astrophysics Data System (ADS)

Wang, Kun; Liu, Hui; Chen, Zhangxin

2015-11-01

This paper presents our work on developing a parallel black oil simulator for distributed memory computers based on our in-house parallel platform. The parallel simulator is designed to overcome the performance issues of common simulators that are implemented for personal computers and workstations. The finite difference method is applied to discretize the black oil model. In addition, some advanced techniques are employed to strengthen the robustness and parallel scalability of the simulator, including an inexact Newton method, matrix decoupling methods, and algebraic multigrid methods. A new multi-stage preconditioner is proposed to accelerate the solution of linear systems from the Newton methods. Numerical experiments show that our simulator is scalable and efficient, and is capable of simulating extremely large-scale black oil problems with tens of millions of grid blocks using thousands of MPI processes on parallel computers.

An efficient surrogate-based simulation-optimization method for calibrating a regional MODFLOW model

NASA Astrophysics Data System (ADS)

Chen, Mingjie; Izady, Azizallah; Abdalla, Osman A.

2017-01-01

Simulation-optimization method entails a large number of model simulations, which is computationally intensive or even prohibitive if the model simulation is extremely time-consuming. Statistical models have been examined as a surrogate of the high-fidelity physical model during simulation-optimization process to tackle this problem. Among them, Multivariate Adaptive Regression Splines (MARS), a non-parametric adaptive regression method, is superior in overcoming problems of high-dimensions and discontinuities of the data. Furthermore, the stability and accuracy of MARS model can be improved by bootstrap aggregating methods, namely, bagging. In this paper, Bagging MARS (BMARS) method is integrated to a surrogate-based simulation-optimization framework to calibrate a three-dimensional MODFLOW model, which is developed to simulate the groundwater flow in an arid hardrock-alluvium region in northwestern Oman. The physical MODFLOW model is surrogated by the statistical model developed using BMARS algorithm. The surrogate model, which is fitted and validated using training dataset generated by the physical model, can approximate solutions rapidly. An efficient Sobol' method is employed to calculate global sensitivities of head outputs to input parameters, which are used to analyze their importance for the model outputs spatiotemporally. Only sensitive parameters are included in the calibration process to further improve the computational efficiency. Normalized root mean square error (NRMSE) between measured and simulated heads at observation wells is used as the objective function to be minimized during optimization. The reasonable history match between the simulated and observed heads demonstrated feasibility of this high-efficient calibration framework.
System Simulation Modeling: A Case Study Illustration of the Model Development Life Cycle

Treesearch

Janice K. Wiedenbeck; D. Earl Kline

1994-01-01

Systems simulation modeling techniques offer a method of representing the individual elements of a manufacturing system and their interactions. By developing and experimenting with simulation models, one can obtain a better understanding of the overall physical system. Forest products industries are beginning to understand the importance of simulation modeling to help...
An axisymmetric PFEM formulation for bottle forming simulation

NASA Astrophysics Data System (ADS)

Ryzhakov, Pavel B.

2017-01-01

A numerical model for bottle forming simulation is proposed. It is based upon the Particle Finite Element Method (PFEM) and is developed for the simulation of bottles characterized by rotational symmetry. The PFEM strategy is adapted to suit the problem of interest. Axisymmetric version of the formulation is developed and a modified contact algorithm is applied. This results in a method characterized by excellent computational efficiency and volume conservation characteristics. The model is validated. An example modelling the final blow process is solved. Bottle wall thickness is estimated and the mass conservation of the method is analysed.
Collaborative simulation method with spatiotemporal synchronization process control

NASA Astrophysics Data System (ADS)

Zou, Yisheng; Ding, Guofu; Zhang, Weihua; Zhang, Jian; Qin, Shengfeng; Tan, John Kian

2016-10-01

When designing a complex mechatronics system, such as high speed trains, it is relatively difficult to effectively simulate the entire system's dynamic behaviors because it involves multi-disciplinary subsystems. Currently,a most practical approach for multi-disciplinary simulation is interface based coupling simulation method, but it faces a twofold challenge: spatial and time unsynchronizations among multi-directional coupling simulation of subsystems. A new collaborative simulation method with spatiotemporal synchronization process control is proposed for coupling simulating a given complex mechatronics system across multiple subsystems on different platforms. The method consists of 1) a coupler-based coupling mechanisms to define the interfacing and interaction mechanisms among subsystems, and 2) a simulation process control algorithm to realize the coupling simulation in a spatiotemporal synchronized manner. The test results from a case study show that the proposed method 1) can certainly be used to simulate the sub-systems interactions under different simulation conditions in an engineering system, and 2) effectively supports multi-directional coupling simulation among multi-disciplinary subsystems. This method has been successfully applied in China high speed train design and development processes, demonstrating that it can be applied in a wide range of engineering systems design and simulation with improved efficiency and effectiveness.
Infrared imagery acquisition process supporting simulation and real image training

NASA Astrophysics Data System (ADS)

O'Connor, John

2012-05-01

The increasing use of infrared sensors requires development of advanced infrared training and simulation tools to meet current Warfighter needs. In order to prepare the force, a challenge exists for training and simulation images to be both realistic and consistent with each other to be effective and avoid negative training. The US Army Night Vision and Electronic Sensors Directorate has corrected this deficiency by developing and implementing infrared image collection methods that meet the needs of both real image trainers and real-time simulations. The author presents innovative methods for collection of high-fidelity digital infrared images and the associated equipment and environmental standards. The collected images are the foundation for US Army, and USMC Recognition of Combat Vehicles (ROC-V) real image combat ID training and also support simulations including the Night Vision Image Generator and Synthetic Environment Core. The characteristics, consistency, and quality of these images have contributed to the success of these and other programs. To date, this method has been employed to generate signature sets for over 350 vehicles. The needs of future physics-based simulations will also be met by this data. NVESD's ROC-V image database will support the development of training and simulation capabilities as Warfighter needs evolve.
The Development and Comparison of Molecular Dynamics Simulation and Monte Carlo Simulation

NASA Astrophysics Data System (ADS)

Chen, Jundong

2018-03-01

Molecular dynamics is an integrated technology that combines physics, mathematics and chemistry. Molecular dynamics method is a computer simulation experimental method, which is a powerful tool for studying condensed matter system. This technique not only can get the trajectory of the atom, but can also observe the microscopic details of the atomic motion. By studying the numerical integration algorithm in molecular dynamics simulation, we can not only analyze the microstructure, the motion of particles and the image of macroscopic relationship between them and the material, but can also study the relationship between the interaction and the macroscopic properties more conveniently. The Monte Carlo Simulation, similar to the molecular dynamics, is a tool for studying the micro-molecular and particle nature. In this paper, the theoretical background of computer numerical simulation is introduced, and the specific methods of numerical integration are summarized, including Verlet method, Leap-frog method and Velocity Verlet method. At the same time, the method and principle of Monte Carlo Simulation are introduced. Finally, similarities and differences of Monte Carlo Simulation and the molecular dynamics simulation are discussed.
PREFACE: Proceedings of the 2nd International Conference on Quantum Simulators and Design (Tokyo, Japan, 31 May-3 June 2008) Proceedings of the 2nd International Conference on Quantum Simulators and Design (Tokyo, Japan, 31 May-3 June 2008)

NASA Astrophysics Data System (ADS)

Akai, Hisazumi; Tsuneyuki, Shinji

2009-02-01

This special issue of Journal of Physics: Condensed Matter comprises selected papers from the proceedings of the 2nd International Conference on Quantum Simulators and Design (QSD2008) held in Tokyo, Japan, between 31 May and 3 June 2008. This conference was organized under the auspices of the Development of New Quantum Simulators and Quantum Design Grant-in-Aid for Scientific Research on Priority Areas, Ministry of Education, Culture, Sports, Science and Technology of Japan (MEXT). The conference focused on the development of first principles electronic structure calculations and their applications. The aim was to provide an opportunity for discussion on the progress in computational materials design and, in particular, the development of quantum simulators and quantum design. Computational materials design is a computational approach to the development of new materials. The essential ingredient is the use of quantum simulators to design a material that meets a given specification of properties and functionalities. For this to be successful, the quantum simulator should be very reliable and be applicable to systems of realistic size. During the conference, new methods of quantum simulation and quantum design were discussed including methods beyond the local density approximation of density functional theory, order-N methods, methods dealing with excitations and reactions, and the application of these methods to the design of novel materials, devices and systems. The conference provided an international forum for experimental and theoretical researchers to exchange ideas. A total of 220 delegates from eight countries participated in the conference. There were 13 invited talks, ten oral presentations and 120 posters. The 3rd International Conference on Quantum Simulators and Design will be held in Germany in the autumn of 2011.
Modeling and simulating industrial land-use evolution in Shanghai, China

NASA Astrophysics Data System (ADS)

Qiu, Rongxu; Xu, Wei; Zhang, John; Staenz, Karl

2018-01-01

This study proposes a cellular automata-based Industrial and Residential Land Use Competition Model to simulate the dynamic spatial transformation of industrial land use in Shanghai, China. In the proposed model, land development activities in a city are delineated as competitions among different land-use types. The Hedonic Land Pricing Model is adopted to implement the competition framework. To improve simulation results, the Land Price Agglomeration Model was devised to simulate and adjust classic land price theory. A new evolutionary algorithm-based parameter estimation method was devised in place of traditional methods. Simulation results show that the proposed model closely resembles actual land transformation patterns and the model can not only simulate land development, but also redevelopment processes in metropolitan areas.
A Lattice-Boltzmann model to simulate diffractive nonlinear ultrasound beam propagation in a dissipative fluid medium

NASA Astrophysics Data System (ADS)

Abdi, Mohamad; Hajihasani, Mojtaba; Gharibzadeh, Shahriar; Tavakkoli, Jahan

2012-12-01

Ultrasound waves have been widely used in diagnostic and therapeutic medical applications. Accurate and effective simulation of ultrasound beam propagation and its interaction with tissue has been proved to be important. The nonlinear nature of the ultrasound beam propagation, especially in the therapeutic regime, plays an important role in the mechanisms of interaction with tissue. There are three main approaches in current computational fluid dynamics (CFD) methods to model and simulate nonlinear ultrasound beams: macroscopic, mesoscopic and microscopic approaches. In this work, a mesoscopic CFD method based on the Lattice-Boltzmann model (LBM) was investigated. In the developed method, the Boltzmann equation is evolved to simulate the flow of a Newtonian fluid with the collision model instead of solving the Navier-Stokes, continuity and state equations which are used in conventional CFD methods. The LBM has some prominent advantages over conventional CFD methods, including: (1) its parallel computational nature; (2) taking microscopic boundaries into account; and (3) capability of simulating in porous and inhomogeneous media. In our proposed method, the propagating medium is discretized with a square grid in 2 dimensions with 9 velocity vectors for each node. Using the developed model, the nonlinear distortion and shock front development of a finiteamplitude diffractive ultrasonic beam in a dissipative fluid medium was computed and validated against the published data. The results confirm that the LBM is an accurate and effective approach to model and simulate nonlinearity in finite-amplitude ultrasound beams with Mach numbers of up to 0.01 which, among others, falls within the range of therapeutic ultrasound regime such as high intensity focused ultrasound (HIFU) beams. A comparison between the HIFU nonlinear beam simulations using the proposed model and pseudospectral methods in a 2D geometry is presented.
Finite element simulation of cutting grey iron HT250 by self-prepared Si3N4 ceramic insert

NASA Astrophysics Data System (ADS)

Wang, Bo; Wang, Li; Zhang, Enguang

2017-04-01

The finite element method has been able to simulate and solve practical machining problems, achieve the required accuracy and the highly reliability. In this paper, the simulation models based on the material properties of the self-prepared Si3N4 insert and HT250 were created. Using these models, the results of cutting force, cutting temperature and tool wear rate were obtained, and tool wear mode was predicted after cutting simulation. These approaches may develop as the new method for testing new cutting-tool materials, shortening development cycle and reducing the cost.
2D Quantum Simulation of MOSFET Using the Non Equilibrium Green's Function Method

NASA Technical Reports Server (NTRS)

Svizhenko, Alexel; Anantram, M. P.; Govindan, T. R.; Yan, Jerry (Technical Monitor)

2000-01-01

The objectives this viewgraph presentation summarizes include: (1) the development of a quantum mechanical simulator for ultra short channel MOSFET simulation, including theory, physical approximations, and computer code; (2) explore physics that is not accessible by semiclassical methods; (3) benchmarking of semiclassical and classical methods; and (4) study other two-dimensional devices and molecular structure, from discretized Hamiltonian to tight-binding Hamiltonian.
PREFACE: International Conference on Quantum Simulators and Design, Hiroshima, Japan, 3 6 December 2006

NASA Astrophysics Data System (ADS)

Akai, Hisazumi; Oguchi, Tamio

2007-09-01

This special issue of Journal of Physics: Condensed Matter comprises selected papers from the 1st International Conference on Quantum Simulators and Design (QSD2006) held in Hiroshima, Japan, 3-6 December 2006. This conference was organized under the auspices of the Development of New Quantum Simulators and Quantum Design Grant-in-Aid for Scientific Research on Priority Areas, Ministry of Education, Culture, Sports, Science and Technology of Japan (MEXT), and Hiroshima University Quantum design is a computational approach to the development of new materials with specified properties and functionalities. The basic ingredient is the use of quantum simulations to design a material that meets a given specification of properties and functionalities. For this to be successful, the quantum simulation should be highly reliable and be applicable to systems of realistic size. A central interest is, therefore, the development of new methods of quantum simulation and quantum design. This includes methods beyond the local density approximation of density functional theory (LDA), order-N methods, methods dealing with excitations and reactions, and so on, as well as the application of these methods to the design of new materials and devices. The field of quantum design has developed rapidly in the past few years and this conference provides an international forum for experimental and theoretical researchers to exchange ideas. A total of 183 delegates from 8 countries participated in the conference. There were 18 invited talks, 16 oral presentations and 100 posters. There were many new ideas and we foresee dramatic progress in the coming years. The 2nd International Conference on Quantum Simulators and Design will be held in Tokyo, Japan, 31 May-3 June 2008.
Multi-Region Boundary Element Analysis for Coupled Thermal-Fracturing Processes in Geomaterials

NASA Astrophysics Data System (ADS)

Shen, Baotang; Kim, Hyung-Mok; Park, Eui-Seob; Kim, Taek-Kon; Wuttke, Manfred W.; Rinne, Mikael; Backers, Tobias; Stephansson, Ove

2013-01-01

This paper describes a boundary element code development on coupled thermal-mechanical processes of rock fracture propagation. The code development was based on the fracture mechanics code FRACOD that has previously been developed by Shen and Stephansson (Int J Eng Fracture Mech 47:177-189, 1993) and FRACOM (A fracture propagation code—FRACOD, User's manual. FRACOM Ltd. 2002) and simulates complex fracture propagation in rocks governed by both tensile and shear mechanisms. For the coupled thermal-fracturing analysis, an indirect boundary element method, namely the fictitious heat source method, was implemented in FRACOD to simulate the temperature change and thermal stresses in rocks. This indirect method is particularly suitable for the thermal-fracturing coupling in FRACOD where the displacement discontinuity method is used for mechanical simulation. The coupled code was also extended to simulate multiple region problems in which rock mass, concrete linings and insulation layers with different thermal and mechanical properties were present. Both verification and application cases were presented where a point heat source in a 2D infinite medium and a pilot LNG underground cavern were solved and studied using the coupled code. Good agreement was observed between the simulation results, analytical solutions and in situ measurements which validates an applicability of the developed coupled code.
Cognitive task analysis-based design and authoring software for simulation training.

PubMed

Munro, Allen; Clark, Richard E

2013-10-01

The development of more effective medical simulators requires a collaborative team effort where three kinds of expertise are carefully coordinated: (1) exceptional medical expertise focused on providing complete and accurate information about the medical challenges (i.e., critical skills and knowledge) to be simulated; (2) instructional expertise focused on the design of simulation-based training and assessment methods that produce maximum learning and transfer to patient care; and (3) software development expertise that permits the efficient design and development of the software required to capture expertise, present it in an engaging way, and assess student interactions with the simulator. In this discussion, we describe a method of capturing more complete and accurate medical information for simulators and combine it with new instructional design strategies that emphasize the learning of complex knowledge. Finally, we describe three different types of software support (Development/Authoring, Run Time, and Post Run Time) required at different stages in the development of medical simulations and the instructional design elements of the software required at each stage. We describe the contributions expected of each kind of software and the different instructional control authoring support required. Reprint & Copyright © 2013 Association of Military Surgeons of the U.S.
Direct numerical simulations of a reacting turbulent mixing layer by a pseudospectral-spectral element method

NASA Technical Reports Server (NTRS)

Mcmurtry, Patrick A.; Givi, Peyman

1992-01-01

An account is given of the implementation of the spectral-element technique for simulating a chemically reacting, spatially developing turbulent mixing layer. Attention is given to experimental and numerical studies that have investigated the development, evolution, and mixing characteristics of shear flows. A mathematical formulation is presented of the physical configuration of the spatially developing reacting mixing layer, in conjunction with a detailed representation of the spectral-element method's application to the numerical simulation of mixing layers. Results from 2D and 3D calculations of chemically reacting mixing layers are given.
KU-Band rendezvous radar performance computer simulation model

NASA Technical Reports Server (NTRS)

Griffin, J. W.

1980-01-01

The preparation of a real time computer simulation model of the KU band rendezvous radar to be integrated into the shuttle mission simulator (SMS), the shuttle engineering simulator (SES), and the shuttle avionics integration laboratory (SAIL) simulator is described. To meet crew training requirements a radar tracking performance model, and a target modeling method were developed. The parent simulation/radar simulation interface requirements, and the method selected to model target scattering properties, including an application of this method to the SPAS spacecraft are described. The radar search and acquisition mode performance model and the radar track mode signal processor model are examined and analyzed. The angle, angle rate, range, and range rate tracking loops are also discussed.
Science Based Human Reliability Analysis: Using Digital Nuclear Power Plant Simulators for Human Reliability Research

NASA Astrophysics Data System (ADS)

Shirley, Rachel Elizabeth

Nuclear power plant (NPP) simulators are proliferating in academic research institutions and national laboratories in response to the availability of affordable, digital simulator platforms. Accompanying the new research facilities is a renewed interest in using data collected in NPP simulators for Human Reliability Analysis (HRA) research. An experiment conducted in The Ohio State University (OSU) NPP Simulator Facility develops data collection methods and analytical tools to improve use of simulator data in HRA. In the pilot experiment, student operators respond to design basis accidents in the OSU NPP Simulator Facility. Thirty-three undergraduate and graduate engineering students participated in the research. Following each accident scenario, student operators completed a survey about perceived simulator biases and watched a video of the scenario. During the video, they periodically recorded their perceived strength of significant Performance Shaping Factors (PSFs) such as Stress. This dissertation reviews three aspects of simulator-based research using the data collected in the OSU NPP Simulator Facility: First, a qualitative comparison of student operator performance to computer simulations of expected operator performance generated by the Information Decision Action Crew (IDAC) HRA method. Areas of comparison include procedure steps, timing of operator actions, and PSFs. Second, development of a quantitative model of the simulator bias introduced by the simulator environment. Two types of bias are defined: Environmental Bias and Motivational Bias. This research examines Motivational Bias--that is, the effect of the simulator environment on an operator's motivations, goals, and priorities. A bias causal map is introduced to model motivational bias interactions in the OSU experiment. Data collected in the OSU NPP Simulator Facility are analyzed using Structural Equation Modeling (SEM). Data include crew characteristics, operator surveys, and time to recognize and diagnose the accident in the scenario. These models estimate how the effects of the scenario conditions are mediated by simulator bias, and demonstrate how to quantify the strength of the simulator bias. Third, development of a quantitative model of subjective PSFs based on objective data (plant parameters, alarms, etc.) and PSF values reported by student operators. The objective PSF model is based on the PSF network in the IDAC HRA method. The final model is a mixed effects Bayesian hierarchical linear regression model. The subjective PSF model includes three factors: The Environmental PSF, the simulator Bias, and the Context. The Environmental Bias is mediated by an operator sensitivity coefficient that captures the variation in operator reactions to plant conditions. The data collected in the pilot experiments are not expected to reflect professional NPP operator performance, because the students are still novice operators. However, the models used in this research and the methods developed to analyze them demonstrate how to consider simulator bias in experiment design and how to use simulator data to enhance the technical basis of a complex HRA method. The contributions of the research include a framework for discussing simulator bias, a quantitative method for estimating simulator bias, a method for obtaining operator-reported PSF values, and a quantitative method for incorporating the variability in operator perception into PSF models. The research demonstrates applications of Structural Equation Modeling and hierarchical Bayesian linear regression models in HRA. Finally, the research demonstrates the benefits of using student operators as a test platform for HRA research.
Estimating rare events in biochemical systems using conditional sampling.

PubMed

Sundar, V S

2017-01-28

The paper focuses on development of variance reduction strategies to estimate rare events in biochemical systems. Obtaining this probability using brute force Monte Carlo simulations in conjunction with the stochastic simulation algorithm (Gillespie's method) is computationally prohibitive. To circumvent this, important sampling tools such as the weighted stochastic simulation algorithm and the doubly weighted stochastic simulation algorithm have been proposed. However, these strategies require an additional step of determining the important region to sample from, which is not straightforward for most of the problems. In this paper, we apply the subset simulation method, developed as a variance reduction tool in the context of structural engineering, to the problem of rare event estimation in biochemical systems. The main idea is that the rare event probability is expressed as a product of more frequent conditional probabilities. These conditional probabilities are estimated with high accuracy using Monte Carlo simulations, specifically the Markov chain Monte Carlo method with the modified Metropolis-Hastings algorithm. Generating sample realizations of the state vector using the stochastic simulation algorithm is viewed as mapping the discrete-state continuous-time random process to the standard normal random variable vector. This viewpoint opens up the possibility of applying more sophisticated and efficient sampling schemes developed elsewhere to problems in stochastic chemical kinetics. The results obtained using the subset simulation method are compared with existing variance reduction strategies for a few benchmark problems, and a satisfactory improvement in computational time is demonstrated.
Development of automation and robotics for space via computer graphic simulation methods

NASA Technical Reports Server (NTRS)

Fernandez, Ken

1988-01-01

A robot simulation system, has been developed to perform automation and robotics system design studies. The system uses a procedure-oriented solid modeling language to produce a model of the robotic mechanism. The simulator generates the kinematics, inverse kinematics, dynamics, control, and real-time graphic simulations needed to evaluate the performance of the model. Simulation examples are presented, including simulation of the Space Station and the design of telerobotics for the Orbital Maneuvering Vehicle.
Fast Learning for Immersive Engagement in Energy Simulations

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

Bush, Brian W; Bugbee, Bruce; Gruchalla, Kenny M

The fast computation which is critical for immersive engagement with and learning from energy simulations would be furthered by developing a general method for creating rapidly computed simplified versions of NREL's computation-intensive energy simulations. Created using machine learning techniques, these 'reduced form' simulations can provide statistically sound estimates of the results of the full simulations at a fraction of the computational cost with response times - typically less than one minute of wall-clock time - suitable for real-time human-in-the-loop design and analysis. Additionally, uncertainty quantification techniques can document the accuracy of the approximate models and their domain of validity. Approximationmore » methods are applicable to a wide range of computational models, including supply-chain models, electric power grid simulations, and building models. These reduced-form representations cannot replace or re-implement existing simulations, but instead supplement them by enabling rapid scenario design and quality assurance for large sets of simulations. We present an overview of the framework and methods we have implemented for developing these reduced-form representations.« less

The Simulation of the Recharging Method Based on Solar Radiation for an Implantable Biosensor.

PubMed

Li, Yun; Song, Yong; Kong, Xianyue; Li, Maoyuan; Zhao, Yufei; Hao, Qun; Gao, Tianxin

2016-09-10

A method of recharging implantable biosensors based on solar radiation is proposed. Firstly, the models of the proposed method are developed. Secondly, the recharging processes based on solar radiation are simulated using Monte Carlo (MC) method and the energy distributions of sunlight within the different layers of human skin have been achieved and discussed. Finally, the simulation results are verified experimentally, which indicates that the proposed method will contribute to achieve a low-cost, convenient and safe method for recharging implantable biosensors.
The Simulation of the Recharging Method Based on Solar Radiation for an Implantable Biosensor

PubMed Central

Li, Yun; Song, Yong; Kong, Xianyue; Li, Maoyuan; Zhao, Yufei; Hao, Qun; Gao, Tianxin

2016-01-01

A method of recharging implantable biosensors based on solar radiation is proposed. Firstly, the models of the proposed method are developed. Secondly, the recharging processes based on solar radiation are simulated using Monte Carlo (MC) method and the energy distributions of sunlight within the different layers of human skin have been achieved and discussed. Finally, the simulation results are verified experimentally, which indicates that the proposed method will contribute to achieve a low-cost, convenient and safe method for recharging implantable biosensors. PMID:27626422
Anisotropic Stochastic Vortex Structure Method for Simulating Particle Collision in Turbulent Shear Flows

NASA Astrophysics Data System (ADS)

Dizaji, Farzad; Marshall, Jeffrey; Grant, John; Jin, Xing

2017-11-01

Accounting for the effect of subgrid-scale turbulence on interacting particles remains a challenge when using Reynolds-Averaged Navier Stokes (RANS) or Large Eddy Simulation (LES) approaches for simulation of turbulent particulate flows. The standard stochastic Lagrangian method for introducing turbulence into particulate flow computations is not effective when the particles interact via collisions, contact electrification, etc., since this method is not intended to accurately model relative motion between particles. We have recently developed the stochastic vortex structure (SVS) method and demonstrated its use for accurate simulation of particle collision in homogeneous turbulence; the current work presents an extension of the SVS method to turbulent shear flows. The SVS method simulates subgrid-scale turbulence using a set of randomly-positioned, finite-length vortices to generate a synthetic fluctuating velocity field. It has been shown to accurately reproduce the turbulence inertial-range spectrum and the probability density functions for the velocity and acceleration fields. In order to extend SVS to turbulent shear flows, a new inversion method has been developed to orient the vortices in order to generate a specified Reynolds stress field. The extended SVS method is validated in the present study with comparison to direct numerical simulations for a planar turbulent jet flow. This research was supported by the U.S. National Science Foundation under Grant CBET-1332472.
Developments in the simulation of compressible inviscid and viscous flow on supercomputers

NASA Technical Reports Server (NTRS)

Steger, J. L.; Buning, P. G.

1985-01-01

In anticipation of future supercomputers, finite difference codes are rapidly being extended to simulate three-dimensional compressible flow about complex configurations. Some of these developments are reviewed. The importance of computational flow visualization and diagnostic methods to three-dimensional flow simulation is also briefly discussed.
Development and application of ab initio QM/MM methods for mechanistic simulation of reactions in solution and in enzymes

PubMed Central

Hu, Hao; Yang, Weitao

2013-01-01

Determining the free energies and mechanisms of chemical reactions in solution and enzymes is a major challenge. For such complex reaction processes, combined quantum mechanics/molecular mechanics (QM/MM) method is the most effective simulation method to provide an accurate and efficient theoretical description of the molecular system. The computational costs of ab initio QM methods, however, have limited the application of ab initio QM/MM methods. Recent advances in ab initio QM/MM methods allowed the accurate simulation of the free energies for reactions in solution and in enzymes and thus paved the way for broader application of the ab initio QM/MM methods. We review here the theoretical developments and applications of the ab initio QM/MM methods, focusing on the determination of reaction path and the free energies of the reaction processes in solution and enzymes. PMID:24146439
Read margin analysis of crossbar arrays using the cell-variability-aware simulation method

NASA Astrophysics Data System (ADS)

Sun, Wookyung; Choi, Sujin; Shin, Hyungsoon

2018-02-01

This paper proposes a new concept of read margin analysis of crossbar arrays using cell-variability-aware simulation. The size of the crossbar array should be considered to predict the read margin characteristic of the crossbar array because the read margin depends on the number of word lines and bit lines. However, an excessively high-CPU time is required to simulate large arrays using a commercial circuit simulator. A variability-aware MATLAB simulator that considers independent variability sources is developed to analyze the characteristics of the read margin according to the array size. The developed MATLAB simulator provides an effective method for reducing the simulation time while maintaining the accuracy of the read margin estimation in the crossbar array. The simulation is also highly efficient in analyzing the characteristic of the crossbar memory array considering the statistical variations in the cell characteristics.
A synthetic method for atmospheric diffusion simulation and environmental impact assessment of accidental pollution in the chemical industry in a WEBGIS context.

PubMed

Ni, Haochen; Rui, Yikang; Wang, Jiechen; Cheng, Liang

2014-09-05

The chemical industry poses a potential security risk to factory personnel and neighboring residents. In order to mitigate prospective damage, a synthetic method must be developed for an emergency response. With the development of environmental numeric simulation models, model integration methods, and modern information technology, many Decision Support Systems (DSSs) have been established. However, existing systems still have limitations, in terms of synthetic simulation and network interoperation. In order to resolve these limitations, the matured simulation model for chemical accidents was integrated into the WEB Geographic Information System (WEBGIS) platform. The complete workflow of the emergency response, including raw data (meteorology information, and accident information) management, numeric simulation of different kinds of accidents, environmental impact assessments, and representation of the simulation results were achieved. This allowed comprehensive and real-time simulation of acute accidents in the chemical industry. The main contribution of this paper is that an organizational mechanism of the model set, based on the accident type and pollutant substance; a scheduling mechanism for the parallel processing of multi-accident-type, multi-accident-substance, and multi-simulation-model; and finally a presentation method for scalar and vector data on the web browser on the integration of a WEB Geographic Information System (WEBGIS) platform. The outcomes demonstrated that this method could provide effective support for deciding emergency responses of acute chemical accidents.
A Synthetic Method for Atmospheric Diffusion Simulation and Environmental Impact Assessment of Accidental Pollution in the Chemical Industry in a WEBGIS Context

PubMed Central

Ni, Haochen; Rui, Yikang; Wang, Jiechen; Cheng, Liang

2014-01-01

The chemical industry poses a potential security risk to factory personnel and neighboring residents. In order to mitigate prospective damage, a synthetic method must be developed for an emergency response. With the development of environmental numeric simulation models, model integration methods, and modern information technology, many Decision Support Systems (DSSs) have been established. However, existing systems still have limitations, in terms of synthetic simulation and network interoperation. In order to resolve these limitations, the matured simulation model for chemical accidents was integrated into the WEB Geographic Information System (WEBGIS) platform. The complete workflow of the emergency response, including raw data (meteorology information, and accident information) management, numeric simulation of different kinds of accidents, environmental impact assessments, and representation of the simulation results were achieved. This allowed comprehensive and real-time simulation of acute accidents in the chemical industry. The main contribution of this paper is that an organizational mechanism of the model set, based on the accident type and pollutant substance; a scheduling mechanism for the parallel processing of multi-accident-type, multi-accident-substance, and multi-simulation-model; and finally a presentation method for scalar and vector data on the web browser on the integration of a WEB Geographic Information System (WEBGIS) platform. The outcomes demonstrated that this method could provide effective support for deciding emergency responses of acute chemical accidents. PMID:25198686
Fast Multipole Methods for Three-Dimensional N-body Problems

NASA Technical Reports Server (NTRS)

Koumoutsakos, P.

1995-01-01

We are developing computational tools for the simulations of three-dimensional flows past bodies undergoing arbitrary motions. High resolution viscous vortex methods have been developed that allow for extended simulations of two-dimensional configurations such as vortex generators. Our objective is to extend this methodology to three dimensions and develop a robust computational scheme for the simulation of such flows. A fundamental issue in the use of vortex methods is the ability of employing efficiently large numbers of computational elements to resolve the large range of scales that exist in complex flows. The traditional cost of the method scales as Omicron (N(sup 2)) as the N computational elements/particles induce velocities at each other, making the method unacceptable for simulations involving more than a few tens of thousands of particles. In the last decade fast methods have been developed that have operation counts of Omicron (N log N) or Omicron (N) (referred to as BH and GR respectively) depending on the details of the algorithm. These methods are based on the observation that the effect of a cluster of particles at a certain distance may be approximated by a finite series expansion. In order to exploit this observation we need to decompose the element population spatially into clusters of particles and build a hierarchy of clusters (a tree data structure) - smaller neighboring clusters combine to form a cluster of the next size up in the hierarchy and so on. This hierarchy of clusters allows one to determine efficiently when the approximation is valid. This algorithm is an N-body solver that appears in many fields of engineering and science. Some examples of its diverse use are in astrophysics, molecular dynamics, micro-magnetics, boundary element simulations of electromagnetic problems, and computer animation. More recently these N-body solvers have been implemented and applied in simulations involving vortex methods. Koumoutsakos and Leonard (1995) implemented the GR scheme in two dimensions for vector computer architectures allowing for simulations of bluff body flows using millions of particles. Winckelmans presented three-dimensional, viscous simulations of interacting vortex rings, using vortons and an implementation of a BH scheme for parallel computer architectures. Bhatt presented a vortex filament method to perform inviscid vortex ring interactions, with an alternative implementation of a BH scheme for a Connection Machine parallel computer architecture.
A Methodology for Validating Safety Heuristics Using Clinical Simulations: Identifying and Preventing Possible Technology-Induced Errors Related to Using Health Information Systems

PubMed Central

Borycki, Elizabeth; Kushniruk, Andre; Carvalho, Christopher

2013-01-01

Internationally, health information systems (HIS) safety has emerged as a significant concern for governments. Recently, research has emerged that has documented the ability of HIS to be implicated in the harm and death of patients. Researchers have attempted to develop methods that can be used to prevent or reduce technology-induced errors. Some researchers are developing methods that can be employed prior to systems release. These methods include the development of safety heuristics and clinical simulations. In this paper, we outline our methodology for developing safety heuristics specific to identifying the features or functions of a HIS user interface design that may lead to technology-induced errors. We follow this with a description of a methodological approach to validate these heuristics using clinical simulations. PMID:23606902
Development of a New 47-Group Library for the CASL Neutronics Simulators

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

Kim, Kang Seog; Williams, Mark L; Wiarda, Dorothea

The CASL core simulator MPACT is under development for the neutronics and thermal-hydraulics coupled simulation for the pressurized light water reactors. The key characteristics of the MPACT code include a subgroup method for resonance self-shielding, and a whole core solver with a 1D/2D synthesis method. The ORNL AMPX/SCALE code packages have been significantly improved to support various intermediate resonance self-shielding approximations such as the subgroup and embedded self-shielding methods. New 47-group AMPX and MPACT libraries based on ENDF/B-VII.0 have been generated for the CASL core simulator MPACT of which group structure comes from the HELIOS library. The new 47-group MPACTmore » library includes all nuclear data required for static and transient core simulations. This study discusses a detailed procedure to generate the 47-group AMPX and MPACT libraries and benchmark results for the VERA progression problems.« less
The simulation method in learning interpersonal communication competence--experiences of masters' degree students of health sciences.

PubMed

Saaranen, Terhi; Vaajoki, Anne; Kellomäki, Marjaana; Hyvärinen, Marja-Leena

2015-02-01

This article describes the experiences of master students of nursing science in learning interpersonal communication competence through the simulation method. The exercises reflected challenging interactive situations in the field of health care. Few studies have been published on using the simulation method in the communication education of teachers, managers, and experts in this field. The aim of this study is to produce information which can be utilised in developing the simulation method to promote the interpersonal communication competence of master-level students of health sciences. This study used the qualitative, descriptive research method. At the Department of Nursing Science, the University of Eastern Finland, students major in nursing science specialise in nursing leadership and management, preventive nursing science, or nurse teacher education. Students from all three specialties taking the Challenging Situations in Speech Communication course participated (n=47). Essays on meaningful learning experiences collected using the critical incident technique, underwent content analysis. Planning of teaching, carrying out different stages of the simulation exercise, participant roles, and students' personal factors were central to learning interpersonal communication competence. Simulation is a valuable method in developing the interpersonal communication competence of students of health sciences at the masters' level. The methods used in the simulation teaching of emergency care are not necessarily applicable as such to communication education. The role of teacher is essential to supervising students' learning in simulation exercises. In the future, it is important to construct questions that help students to reflect specifically on communication. Copyright © 2014 Elsevier Ltd. All rights reserved.
Inter-Disciplinary Collaboration in Support of the Post-Standby TREAT Mission

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

DeHart, Mark; Baker, Benjamin; Ortensi, Javier

Although analysis methods have advanced significantly in the last two decades, high fidelity multi- physics methods for reactors systems have been under development for only a few years and are not presently mature nor deployed. Furthermore, very few methods provide the ability to simulate rapid transients in three dimensions. Data for validation of advanced time-dependent multi- physics is sparse; at TREAT, historical data were not collected for the purpose of validating three-dimensional methods, let alone multi-physics simulations. Existing data continues to be collected to attempt to simulate the behavior of experiments and calibration transients, but it will be insufficient formore » the complete validation of analysis methods used for TREAT transient simulations. Hence, a 2018 restart will most likely occur without the direct application of advanced modeling and simulation methods. At present, the current INL modeling and simulation team plans to work with TREAT operations staff in performing reactor simulations with MAMMOTH, in parallel with the software packages currently being used in preparation for core restart (e.g., MCNP5, RELAP5, ABAQUS). The TREAT team has also requested specific measurements to be performed during startup testing, currently scheduled to run from February to August of 2018. These startup measurements will be crucial in validating the new analysis methods in preparation for ultimate application for TREAT operations and experiment design. This document describes the collaboration between modeling and simulation staff and restart, operations, instrumentation and experiment development teams to be able to effectively interact and achieve successful validation work during restart testing.« less
Progress toward the development and testing of source reconstruction methods for NIF neutron imaging.

PubMed

Loomis, E N; Grim, G P; Wilde, C; Wilson, D C; Morgan, G; Wilke, M; Tregillis, I; Merrill, F; Clark, D; Finch, J; Fittinghoff, D; Bower, D

2010-10-01

Development of analysis techniques for neutron imaging at the National Ignition Facility is an important and difficult task for the detailed understanding of high-neutron yield inertial confinement fusion implosions. Once developed, these methods must provide accurate images of the hot and cold fuels so that information about the implosion, such as symmetry and areal density, can be extracted. One method under development involves the numerical inversion of the pinhole image using knowledge of neutron transport through the pinhole aperture from Monte Carlo simulations. In this article we present results of source reconstructions based on simulated images that test the methods effectiveness with regard to pinhole misalignment.
COMPARISON OF MONTE CARLO METHODS FOR NONLINEAR RADIATION TRANSPORT

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

W. R. MARTIN; F. B. BROWN

2001-03-01

Five Monte Carlo methods for solving the nonlinear thermal radiation transport equations are compared. The methods include the well-known Implicit Monte Carlo method (IMC) developed by Fleck and Cummings, an alternative to IMC developed by Carter and Forest, an ''exact'' method recently developed by Ahrens and Larsen, and two methods recently proposed by Martin and Brown. The five Monte Carlo methods are developed and applied to the radiation transport equation in a medium assuming local thermodynamic equilibrium. Conservation of energy is derived and used to define appropriate material energy update equations for each of the methods. Details of the Montemore » Carlo implementation are presented, both for the random walk simulation and the material energy update. Simulation results for all five methods are obtained for two infinite medium test problems and a 1-D test problem, all of which have analytical solutions. Conclusions regarding the relative merits of the various schemes are presented.« less
Incremental update of electrostatic interactions in adaptively restrained particle simulations.

PubMed

Edorh, Semeho Prince A; Redon, Stéphane

2018-04-06

The computation of long-range potentials is one of the demanding tasks in Molecular Dynamics. During the last decades, an inventive panoply of methods was developed to reduce the CPU time of this task. In this work, we propose a fast method dedicated to the computation of the electrostatic potential in adaptively restrained systems. We exploit the fact that, in such systems, only some particles are allowed to move at each timestep. We developed an incremental algorithm derived from a multigrid-based alternative to traditional Fourier-based methods. Our algorithm was implemented inside LAMMPS, a popular molecular dynamics simulation package. We evaluated the method on different systems. We showed that the new algorithm's computational complexity scales with the number of active particles in the simulated system, and is able to outperform the well-established Particle Particle Particle Mesh (P3M) for adaptively restrained simulations. © 2018 Wiley Periodicals, Inc. © 2018 Wiley Periodicals, Inc.
Development of the V4.2m5 and V5.0m0 Multigroup Cross Section Libraries for MPACT for PWR and BWR

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

Kim, Kang Seog; Clarno, Kevin T.; Gentry, Cole

2017-03-01

The MPACT neutronics module of the Consortium for Advanced Simulation of Light Water Reactors (CASL) core simulator is a 3-D whole core transport code being developed for the CASL toolset, Virtual Environment for Reactor Analysis (VERA). Key characteristics of the MPACT code include (1) a subgroup method for resonance selfshielding and (2) a whole-core transport solver with a 2-D/1-D synthesis method. The MPACT code requires a cross section library to support all the MPACT core simulation capabilities which would be the most influencing component for simulation accuracy.
Internal Coordinate Molecular Dynamics: A Foundation for Multiscale Dynamics

PubMed Central

2015-01-01

Internal coordinates such as bond lengths, bond angles, and torsion angles (BAT) are natural coordinates for describing a bonded molecular system. However, the molecular dynamics (MD) simulation methods that are widely used for proteins, DNA, and polymers are based on Cartesian coordinates owing to the mathematical simplicity of the equations of motion. However, constraints are often needed with Cartesian MD simulations to enhance the conformational sampling. This makes the equations of motion in the Cartesian coordinates differential-algebraic, which adversely impacts the complexity and the robustness of the simulations. On the other hand, constraints can be easily placed in BAT coordinates by removing the degrees of freedom that need to be constrained. Thus, the internal coordinate MD (ICMD) offers an attractive alternative to Cartesian coordinate MD for developing multiscale MD method. The torsional MD method is a special adaptation of the ICMD method, where all the bond lengths and bond angles are kept rigid. The advantages of ICMD simulation methods are the longer time step size afforded by freezing high frequency degrees of freedom and performing a conformational search in the more important low frequency torsional degrees of freedom. However, the advancements in the ICMD simulations have been slow and stifled by long-standing mathematical bottlenecks. In this review, we summarize the recent mathematical advancements we have made based on spatial operator algebra, in developing a robust long time scale ICMD simulation toolkit useful for various applications. We also present the applications of ICMD simulations to study conformational changes in proteins and protein structure refinement. We review the advantages of the ICMD simulations over the Cartesian simulations when used with enhanced sampling methods and project the future use of ICMD simulations in protein dynamics. PMID:25517406
A simplified method for numerical simulation of gas grilling of non-intact beef steaks to elimate Escherichia coli O157:H7

USDA-ARS?s Scientific Manuscript database

The objective of this work was to develop a numerical simulation method to study gas grilling of non-intact beef steaks (NIBS) and evaluate the effectiveness of grilling on inactivation of Escherichia coli O157:H7. A numerical analysis program was developed to determine the effective heat transfer ...
Assessment of methods for methyl iodide emission reduction and pest control using a simulation model

USDA-ARS?s Scientific Manuscript database

Various methods have been developed to reduce atmospheric emissions from the agricultural use of highly volatile pesticides and mitigate their adverse environmental effects. The effectiveness of various methods on emissions reduction and pest control was assessed using simulation model in this study...

Leading Game-Simulation Development Teams: Enabling Collaboration with Faculty Experts

ERIC Educational Resources Information Center

Aleckson, Jon D.

2010-01-01

This study explored how educational technology development leaders can facilitate increased collaboration between the instructional design and development team and faculty member experts when developing games and simulations. A qualitative, case study method was used to analyze interviews and documents, and Web postings related specifically to…
The Use of Computer Simulation Gaming in Teaching Broadcast Economics.

ERIC Educational Resources Information Center

Mancuso, Louis C.

The purpose of this study was to develop a broadcast economic computer simulation and to ascertain how a lecture-computer simulation game compared as a teaching method with a more traditional lecture and case study instructional methods. In each of three sections of a broadcast economics course, a different teaching methodology was employed: (1)…
Asthma management simulation for children: translating theory, methods, and strategies to effect behavior change.

PubMed

Shegog, Ross; Bartholomew, L Kay; Gold, Robert S; Pierrel, Elaine; Parcel, Guy S; Sockrider, Marianna M; Czyzewski, Danita I; Fernandez, Maria E; Berlin, Nina J; Abramson, Stuart

2006-01-01

Translating behavioral theories, models, and strategies to guide the development and structure of computer-based health applications is well recognized, although a continued challenge for program developers. A stepped approach to translate behavioral theory in the design of simulations to teach chronic disease management to children is described. This includes the translation steps to: 1) define target behaviors and their determinants, 2) identify theoretical methods to optimize behavioral change, and 3) choose educational strategies to effectively apply these methods and combine these into a cohesive computer-based simulation for health education. Asthma is used to exemplify a chronic health management problem and a computer-based asthma management simulation (Watch, Discover, Think and Act) that has been evaluated and shown to effect asthma self-management in children is used to exemplify the application of theory to practice. Impact and outcome evaluation studies have indicated the effectiveness of these steps in providing increased rigor and accountability, suggesting their utility for educators and developers seeking to apply simulations to enhance self-management behaviors in patients.
VERA Core Simulator Methodology for PWR Cycle Depletion

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

Kochunas, Brendan; Collins, Benjamin S; Jabaay, Daniel

2015-01-01

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

NASA Astrophysics Data System (ADS)

Dou, Zhi-Wu

2010-08-01

To solve the inherent safety problem puzzling the coal mining industry, analyzing the characteristic and the application of distributed interactive simulation based on high level architecture (DIS/HLA), a new method is proposed for developing coal mining industry inherent safety distributed interactive simulation adopting HLA technology. Researching the function and structure of the system, a simple coal mining industry inherent safety is modeled with HLA, the FOM and SOM are developed, and the math models are suggested. The results of the instance research show that HLA plays an important role in developing distributed interactive simulation of complicated distributed system and the method is valid to solve the problem puzzling coal mining industry. To the coal mining industry, the conclusions show that the simulation system with HLA plays an important role to identify the source of hazard, to make the measure for accident, and to improve the level of management.
The ReaxFF reactive force-field: Development, applications, and future directions

DOE PAGES

Senftle, Thomas; Hong, Sungwook; Islam, Md Mahbubul; ...

2016-03-04

The reactive force-field (ReaxFF) interatomic potential is a powerful computational tool for exploring, developing and optimizing material properties. Methods based on the principles of quantum mechanics (QM), while offering valuable theoretical guidance at the electronic level, are often too computationally intense for simulations that consider the full dynamic evolution of a system. Alternatively, empirical interatomic potentials that are based on classical principles require significantly fewer computational resources, which enables simulations to better describe dynamic processes over longer timeframes and on larger scales. Such methods, however, typically require a predefined connectivity between atoms, precluding simulations that involve reactive events. The ReaxFFmore » method was developed to help bridge this gap. Approaching the gap from the classical side, ReaxFF casts the empirical interatomic potential within a bond-order formalism, thus implicitly describing chemical bonding without expensive QM calculations. As a result, this article provides an overview of the development, application, and future directions of the ReaxFF method.« less
Ultrasonic NDE Simulation for Composite Manufacturing Defects

NASA Technical Reports Server (NTRS)

Leckey, Cara A. C.; Juarez, Peter D.

2016-01-01

The increased use of composites in aerospace components is expected to continue into the future. The large scale use of composites in aerospace necessitates the development of composite-appropriate nondestructive evaluation (NDE) methods to quantitatively characterize defects in as-manufactured parts and damage incurred during or post manufacturing. Ultrasonic techniques are one of the most common approaches for defect/damage detection in composite materials. One key technical challenge area included in NASA's Advanced Composite's Project is to develop optimized rapid inspection methods for composite materials. Common manufacturing defects in carbon fiber reinforced polymer (CFRP) composites include fiber waviness (in-plane and out-of-plane), porosity, and disbonds; among others. This paper is an overview of ongoing work to develop ultrasonic wavefield based methods for characterizing manufacturing waviness defects. The paper describes the development and implementation of a custom ultrasound simulation tool that is used to model ultrasonic wave interaction with in-plane fiber waviness (also known as marcelling). Wavefield data processing methods are applied to the simulation data to explore possible routes for quantitative defect characterization.
Distributed Simulation as a modelling tool for the development of a simulation-based training programme for cardiovascular specialties.

PubMed

Kelay, Tanika; Chan, Kah Leong; Ako, Emmanuel; Yasin, Mohammad; Costopoulos, Charis; Gold, Matthew; Kneebone, Roger K; Malik, Iqbal S; Bello, Fernando

2017-01-01

Distributed Simulation is the concept of portable, high-fidelity immersive simulation. Here, it is used for the development of a simulation-based training programme for cardiovascular specialities. We present an evidence base for how accessible, portable and self-contained simulated environments can be effectively utilised for the modelling, development and testing of a complex training framework and assessment methodology. Iterative user feedback through mixed-methods evaluation techniques resulted in the implementation of the training programme. Four phases were involved in the development of our immersive simulation-based training programme: ( 1) initial conceptual stage for mapping structural criteria and parameters of the simulation training framework and scenario development ( n = 16), (2) training facility design using Distributed Simulation , (3) test cases with clinicians ( n = 8) and collaborative design, where evaluation and user feedback involved a mixed-methods approach featuring (a) quantitative surveys to evaluate the realism and perceived educational relevance of the simulation format and framework for training and (b) qualitative semi-structured interviews to capture detailed feedback including changes and scope for development. Refinements were made iteratively to the simulation framework based on user feedback, resulting in (4) transition towards implementation of the simulation training framework, involving consistent quantitative evaluation techniques for clinicians ( n = 62). For comparative purposes, clinicians' initial quantitative mean evaluation scores for realism of the simulation training framework, realism of the training facility and relevance for training ( n = 8) are presented longitudinally, alongside feedback throughout the development stages from concept to delivery, including the implementation stage ( n = 62). Initially, mean evaluation scores fluctuated from low to average, rising incrementally. This corresponded with the qualitative component, which augmented the quantitative findings; trainees' user feedback was used to perform iterative refinements to the simulation design and components (collaborative design), resulting in higher mean evaluation scores leading up to the implementation phase. Through application of innovative Distributed Simulation techniques, collaborative design, and consistent evaluation techniques from conceptual, development, and implementation stages, fully immersive simulation techniques for cardiovascular specialities are achievable and have the potential to be implemented more broadly.
Development of an E-Prime Based Computer Simulation of an Interactive Human Rights Violation Negotiation Script (Developpement d’un Programme de Simulation par Ordinateur Fonde sur le Logiciel E Prime pour la Negociation Interactive en cas de Violation des Droits de la Personne)

DTIC Science & Technology

2010-12-01

Base ( CFB ) Kingston. The computer simulation developed in this project is intended to be used for future research and as a possible training platform...DRDC Toronto No. CR 2010-055 Development of an E-Prime based computer simulation of an interactive Human Rights Violation negotiation script...Abstract This report describes the method of developing an E-Prime computer simulation of an interactive Human Rights Violation (HRV) negotiation. An
Understanding Contamination; Twenty Years of Simulating Radiological Contamination

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

Emily Snyder; John Drake; Ryan James

A wide variety of simulated contamination methods have been developed by researchers to reproducibly test radiological decontamination methods. Some twenty years ago a method of non-radioactive contamination simulation was proposed at the Idaho National Laboratory (INL) that mimicked the character of radioactive cesium and zirconium contamination on stainless steel. It involved baking the contamination into the surface of the stainless steel in order to 'fix' it into a tenacious, tightly bound oxide layer. This type of contamination was particularly applicable to nuclear processing facilities (and nuclear reactors) where oxide growth and exchange of radioactive materials within the oxide layer becamemore » the predominant model for material/contaminant interaction. Additional simulation methods and their empirically derived basis (from a nuclear fuel reprocessing facility) are discussed. In the last ten years the INL, working with the Defense Advanced Research Projects Agency (DARPA) and the National Homeland Security Research Center (NHSRC), has continued to develop contamination simulation methodologies. The most notable of these newer methodologies was developed to compare the efficacy of different decontamination technologies against radiological dispersal device (RDD, 'dirty bomb') type of contamination. There are many different scenarios for how RDD contamination may be spread, but the most commonly used one at the INL involves the dispersal of an aqueous solution containing radioactive Cs-137. This method was chosen during the DARPA projects and has continued through the NHSRC series of decontamination trials and also gives a tenacious 'fixed' contamination. Much has been learned about the interaction of cesium contamination with building materials, particularly concrete, throughout these tests. The effects of porosity, cation-exchange capacity of the material and the amount of dirt and debris on the surface are very important factors. The interaction of the contaminant/substrate with the particular decontamination technology is also very important. Results of decontamination testing from hundreds of contaminated coupons have lead to certain conclusions about the contamination and the type of decontamination methods being deployed. A recent addition to the DARPA initiated methodology simulates the deposition of nuclear fallout. This contamination differs from previous tests in that it has been developed and validated purely to simulate a 'loose' type of contamination. This may represent the first time that a radiologically contaminated 'fallout' stimulant has been developed to reproducibly test decontamination methods. While no contaminant/methodology may serve as a complete example of all aspects that could be seen in the field, the study of this family of simulation methods provides insight into the nature of radiological contamination.« less
Solving the problem of negative populations in approximate accelerated stochastic simulations using the representative reaction approach.

PubMed

Kadam, Shantanu; Vanka, Kumar

2013-02-15

Methods based on the stochastic formulation of chemical kinetics have the potential to accurately reproduce the dynamical behavior of various biochemical systems of interest. However, the computational expense makes them impractical for the study of real systems. Attempts to render these methods practical have led to the development of accelerated methods, where the reaction numbers are modeled by Poisson random numbers. However, for certain systems, such methods give rise to physically unrealistic negative numbers for species populations. The methods which make use of binomial variables, in place of Poisson random numbers, have since become popular, and have been partially successful in addressing this problem. In this manuscript, the development of two new computational methods, based on the representative reaction approach (RRA), has been discussed. The new methods endeavor to solve the problem of negative numbers, by making use of tools like the stochastic simulation algorithm and the binomial method, in conjunction with the RRA. It is found that these newly developed methods perform better than other binomial methods used for stochastic simulations, in resolving the problem of negative populations. Copyright © 2012 Wiley Periodicals, Inc.
Rotor dynamic simulation and system identification methods for application to vacuum whirl data

NASA Technical Reports Server (NTRS)

Berman, A.; Giansante, N.; Flannelly, W. G.

1980-01-01

Methods of using rotor vacuum whirl data to improve the ability to model helicopter rotors were developed. The work consisted of the formulation of the equations of motion of elastic blades on a hub using a Galerkin method; the development of a general computer program for simulation of these equations; the study and implementation of a procedure for determining physical parameters based on measured data; and the application of a method for computing the normal modes and natural frequencies based on test data.
Genetic data simulators and their applications: an overview

PubMed Central

Peng, Bo; Chen, Huann-Sheng; Mechanic, Leah E.; Racine, Ben; Clarke, John; Gillanders, Elizabeth; Feuer, Eric J.

2016-01-01

Computer simulations have played an indispensable role in the development and application of statistical models and methods for genetic studies across multiple disciplines. The need to simulate complex evolutionary scenarios and pseudo-datasets for various studies has fueled the development of dozens of computer programs with varying reliability, performance, and application areas. To help researchers compare and choose the most appropriate simulators for their studies, we have created the Genetic Simulation Resources (GSR) website, which allows authors of simulation software to register their applications and describe them with more than 160 defined attributes. This article summarizes the properties of 93 simulators currently registered at GSR and provides an overview of the development and applications of genetic simulators. Unlike other review articles that address technical issues or compare simulators for particular application areas, we focus on software development, maintenance, and features of simulators, often from a historical perspective. Publications that cite these simulators are used to summarize both the applications of genetic simulations and the utilization of simulators. PMID:25504286
A simple method for simulating wind profiles in the boundary layer of tropical cyclones

DOE PAGES

Bryan, George H.; Worsnop, Rochelle P.; Lundquist, Julie K.; ...

2016-11-01

A method to simulate characteristics of wind speed in the boundary layer of tropical cyclones in an idealized manner is developed and evaluated. The method can be used in a single-column modelling set-up with a planetary boundary-layer parametrization, or within large-eddy simulations (LES). The key step is to include terms in the horizontal velocity equations representing advection and centrifugal acceleration in tropical cyclones that occurs on scales larger than the domain size. Compared to other recently developed methods, which require two input parameters (a reference wind speed, and radius from the centre of a tropical cyclone) this new method alsomore » requires a third input parameter: the radial gradient of reference wind speed. With the new method, simulated wind profiles are similar to composite profiles from dropsonde observations; in contrast, a classic Ekman-type method tends to overpredict inflow-layer depth and magnitude, and two recently developed methods for tropical cyclone environments tend to overpredict near-surface wind speed. When used in LES, the new technique produces vertical profiles of total turbulent stress and estimated eddy viscosity that are similar to values determined from low-level aircraft flights in tropical cyclones. Lastly, temporal spectra from LES produce an inertial subrange for frequencies ≳0.1 Hz, but only when the horizontal grid spacing ≲20 m.« less
A Simple Method for Simulating Wind Profiles in the Boundary Layer of Tropical Cyclones

NASA Astrophysics Data System (ADS)

Bryan, George H.; Worsnop, Rochelle P.; Lundquist, Julie K.; Zhang, Jun A.

2017-03-01

A method to simulate characteristics of wind speed in the boundary layer of tropical cyclones in an idealized manner is developed and evaluated. The method can be used in a single-column modelling set-up with a planetary boundary-layer parametrization, or within large-eddy simulations (LES). The key step is to include terms in the horizontal velocity equations representing advection and centrifugal acceleration in tropical cyclones that occurs on scales larger than the domain size. Compared to other recently developed methods, which require two input parameters (a reference wind speed, and radius from the centre of a tropical cyclone) this new method also requires a third input parameter: the radial gradient of reference wind speed. With the new method, simulated wind profiles are similar to composite profiles from dropsonde observations; in contrast, a classic Ekman-type method tends to overpredict inflow-layer depth and magnitude, and two recently developed methods for tropical cyclone environments tend to overpredict near-surface wind speed. When used in LES, the new technique produces vertical profiles of total turbulent stress and estimated eddy viscosity that are similar to values determined from low-level aircraft flights in tropical cyclones. Temporal spectra from LES produce an inertial subrange for frequencies ≳ 0.1 Hz, but only when the horizontal grid spacing ≲ 20 m.
Numerical simulation of turbulent combustion: Scientific challenges

NASA Astrophysics Data System (ADS)

Ren, ZhuYin; Lu, Zhen; Hou, LingYun; Lu, LiuYan

2014-08-01

Predictive simulation of engine combustion is key to understanding the underlying complicated physicochemical processes, improving engine performance, and reducing pollutant emissions. Critical issues as turbulence modeling, turbulence-chemistry interaction, and accommodation of detailed chemical kinetics in complex flows remain challenging and essential for high-fidelity combustion simulation. This paper reviews the current status of the state-of-the-art large eddy simulation (LES)/prob-ability density function (PDF)/detailed chemistry approach that can address the three challenging modelling issues. PDF as a subgrid model for LES is formulated and the hybrid mesh-particle method for LES/PDF simulations is described. Then the development need in micro-mixing models for the PDF simulations of turbulent premixed combustion is identified. Finally the different acceleration methods for detailed chemistry are reviewed and a combined strategy is proposed for further development.
A Fast-Time Simulation Tool for Analysis of Airport Arrival Traffic

NASA Technical Reports Server (NTRS)

Erzberger, Heinz; Meyn, Larry A.; Neuman, Frank

2004-01-01

The basic objective of arrival sequencing in air traffic control automation is to match traffic demand and airport capacity while minimizing delays. The performance of an automated arrival scheduling system, such as the Traffic Management Advisor developed by NASA for the FAA, can be studied by a fast-time simulation that does not involve running expensive and time-consuming real-time simulations. The fast-time simulation models runway configurations, the characteristics of arrival traffic, deviations from predicted arrival times, as well as the arrival sequencing and scheduling algorithm. This report reviews the development of the fast-time simulation method used originally by NASA in the design of the sequencing and scheduling algorithm for the Traffic Management Advisor. The utility of this method of simulation is demonstrated by examining the effect on delays of altering arrival schedules at a hub airport.
A compressible multiphase framework for simulating supersonic atomization

NASA Astrophysics Data System (ADS)

Regele, Jonathan D.; Garrick, Daniel P.; Hosseinzadeh-Nik, Zahra; Aslani, Mohamad; Owkes, Mark

2016-11-01

The study of atomization in supersonic combustors is critical in designing efficient and high performance scramjets. Numerical methods incorporating surface tension effects have largely focused on the incompressible regime as most atomization applications occur at low Mach numbers. Simulating surface tension effects in high speed compressible flow requires robust numerical methods that can handle discontinuities caused by both material interfaces and shocks. A shock capturing/diffused interface method is developed to simulate high-speed compressible gas-liquid flows with surface tension effects using the five-equation model. This includes developments that account for the interfacial pressure jump that occurs in the presence of surface tension. A simple and efficient method for computing local interface curvature is developed and an acoustic non-dimensional scaling for the surface tension force is proposed. The method successfully captures a variety of droplet breakup modes over a range of Weber numbers and demonstrates the impact of surface tension in countering droplet deformation in both subsonic and supersonic cross flows.
A stochastic Markov chain approach for tennis: Monte Carlo simulation and modeling

NASA Astrophysics Data System (ADS)

Aslam, Kamran

This dissertation describes the computational formulation of probability density functions (pdfs) that facilitate head-to-head match simulations in tennis along with ranking systems developed from their use. A background on the statistical method used to develop the pdfs , the Monte Carlo method, and the resulting rankings are included along with a discussion on ranking methods currently being used both in professional sports and in other applications. Using an analytical theory developed by Newton and Keller in [34] that defines a tennis player's probability of winning a game, set, match and single elimination tournament, a computational simulation has been developed in Matlab that allows further modeling not previously possible with the analytical theory alone. Such experimentation consists of the exploration of non-iid effects, considers the concept the varying importance of points in a match and allows an unlimited number of matches to be simulated between unlikely opponents. The results of these studies have provided pdfs that accurately model an individual tennis player's ability along with a realistic, fair and mathematically sound platform for ranking them.
Simulations of inorganic-bioorganic interfaces to discover new materials: insights, comparisons to experiment, challenges, and opportunities.

PubMed

Heinz, Hendrik; Ramezani-Dakhel, Hadi

2016-01-21

Natural and man-made materials often rely on functional interfaces between inorganic and organic compounds. Examples include skeletal tissues and biominerals, drug delivery systems, catalysts, sensors, separation media, energy conversion devices, and polymer nanocomposites. Current laboratory techniques are limited to monitor and manipulate assembly on the 1 to 100 nm scale, time-consuming, and costly. Computational methods have become increasingly reliable to understand materials assembly and performance. This review explores the merit of simulations in comparison to experiment at the 1 to 100 nm scale, including connections to smaller length scales of quantum mechanics and larger length scales of coarse-grain models. First, current simulation methods, advances in the understanding of chemical bonding, in the development of force fields, and in the development of chemically realistic models are described. Then, the recognition mechanisms of biomolecules on nanostructured metals, semimetals, oxides, phosphates, carbonates, sulfides, and other inorganic materials are explained, including extensive comparisons between modeling and laboratory measurements. Depending on the substrate, the role of soft epitaxial binding mechanisms, ion pairing, hydrogen bonds, hydrophobic interactions, and conformation effects is described. Applications of the knowledge from simulation to predict binding of ligands and drug molecules to the inorganic surfaces, crystal growth and shape development, catalyst performance, as well as electrical properties at interfaces are examined. The quality of estimates from molecular dynamics and Monte Carlo simulations is validated in comparison to measurements and design rules described where available. The review further describes applications of simulation methods to polymer composite materials, surface modification of nanofillers, and interfacial interactions in building materials. The complexity of functional multiphase materials creates opportunities to further develop accurate force fields, including reactive force fields, and chemically realistic surface models, to enable materials discovery at a million times lower computational cost compared to quantum mechanical methods. The impact of modeling and simulation could further be increased by the advancement of a uniform simulation platform for organic and inorganic compounds across the periodic table and new simulation methods to evaluate system performance in silico.

Implementation of unsteady sampling procedures for the parallel direct simulation Monte Carlo method

NASA Astrophysics Data System (ADS)

Cave, H. M.; Tseng, K.-C.; Wu, J.-S.; Jermy, M. C.; Huang, J.-C.; Krumdieck, S. P.

2008-06-01

An unsteady sampling routine for a general parallel direct simulation Monte Carlo method called PDSC is introduced, allowing the simulation of time-dependent flow problems in the near continuum range. A post-processing procedure called DSMC rapid ensemble averaging method (DREAM) is developed to improve the statistical scatter in the results while minimising both memory and simulation time. This method builds an ensemble average of repeated runs over small number of sampling intervals prior to the sampling point of interest by restarting the flow using either a Maxwellian distribution based on macroscopic properties for near equilibrium flows (DREAM-I) or output instantaneous particle data obtained by the original unsteady sampling of PDSC for strongly non-equilibrium flows (DREAM-II). The method is validated by simulating shock tube flow and the development of simple Couette flow. Unsteady PDSC is found to accurately predict the flow field in both cases with significantly reduced run-times over single processor code and DREAM greatly reduces the statistical scatter in the results while maintaining accurate particle velocity distributions. Simulations are then conducted of two applications involving the interaction of shocks over wedges. The results of these simulations are compared to experimental data and simulations from the literature where there these are available. In general, it was found that 10 ensembled runs of DREAM processing could reduce the statistical uncertainty in the raw PDSC data by 2.5-3.3 times, based on the limited number of cases in the present study.
A kinetic Monte Carlo simulation method of van der Waals epitaxy for atomistic nucleation-growth processes of transition metal dichalcogenides.

PubMed

Nie, Yifan; Liang, Chaoping; Cha, Pil-Ryung; Colombo, Luigi; Wallace, Robert M; Cho, Kyeongjae

2017-06-07

Controlled growth of crystalline solids is critical for device applications, and atomistic modeling methods have been developed for bulk crystalline solids. Kinetic Monte Carlo (KMC) simulation method provides detailed atomic scale processes during a solid growth over realistic time scales, but its application to the growth modeling of van der Waals (vdW) heterostructures has not yet been developed. Specifically, the growth of single-layered transition metal dichalcogenides (TMDs) is currently facing tremendous challenges, and a detailed understanding based on KMC simulations would provide critical guidance to enable controlled growth of vdW heterostructures. In this work, a KMC simulation method is developed for the growth modeling on the vdW epitaxy of TMDs. The KMC method has introduced full material parameters for TMDs in bottom-up synthesis: metal and chalcogen adsorption/desorption/diffusion on substrate and grown TMD surface, TMD stacking sequence, chalcogen/metal ratio, flake edge diffusion and vacancy diffusion. The KMC processes result in multiple kinetic behaviors associated with various growth behaviors observed in experiments. Different phenomena observed during vdW epitaxy process are analysed in terms of complex competitions among multiple kinetic processes. The KMC method is used in the investigation and prediction of growth mechanisms, which provide qualitative suggestions to guide experimental study.
Fictitious domain method for fully resolved reacting gas-solid flow simulation

NASA Astrophysics Data System (ADS)

Zhang, Longhui; Liu, Kai; You, Changfu

2015-10-01

Fully resolved simulation (FRS) for gas-solid multiphase flow considers solid objects as finite sized regions in flow fields and their behaviours are predicted by solving equations in both fluid and solid regions directly. Fixed mesh numerical methods, such as fictitious domain method, are preferred in solving FRS problems and have been widely researched. However, for reacting gas-solid flows no suitable fictitious domain numerical method has been developed. This work presents a new fictitious domain finite element method for FRS of reacting particulate flows. Low Mach number reacting flow governing equations are solved sequentially on a regular background mesh. Particles are immersed in the mesh and driven by their surface forces and torques integrated on immersed interfaces. Additional treatments on energy and surface reactions are developed. Several numerical test cases validated the method and a burning carbon particles array falling simulation proved the capability for solving moving reacting particle cluster problems.
Computer Laboratory for Multi-scale Simulations of Novel Nanomaterials

DTIC Science & Technology

2014-09-15

schemes for multiscale modeling of polymers. Permselective ion-exchange membranes for protective clothing, fuel cells , and batteries are of special...polyelectrolyte membranes ( PEM ) with chemical warfare agents (CWA) and their simulants and (2) development of new simulation methods and computational...chemical potential using gauge cell method and calculation of density profiles. However, the code does not run in parallel environments. For mesoscale
Near surface illumination method to detect particle size information by optical calibration free remission measurements

NASA Astrophysics Data System (ADS)

Stocker, Sabrina; Foschum, Florian; Kienle, Alwin

2017-07-01

A calibration free method to detect particle size information is presented. A possible application for such measurements is the investigation of raw milk since there not only the fat and protein content varies but also the fat droplet size. The newly developed method is sensitive to the scattering phase function, which makes it applicable to many other applications, too. By simulating the light propagation by use of Monte Carlo simulations, a calibration free device can be developed from this principle.
Computing pKa Values with a Mixing Hamiltonian Quantum Mechanical/Molecular Mechanical Approach.

PubMed

Liu, Yang; Fan, Xiaoli; Jin, Yingdi; Hu, Xiangqian; Hu, Hao

2013-09-10

Accurate computation of the pKa value of a compound in solution is important but challenging. Here, a new mixing quantum mechanical/molecular mechanical (QM/MM) Hamiltonian method is developed to simulate the free-energy change associated with the protonation/deprotonation processes in solution. The mixing Hamiltonian method is designed for efficient quantum mechanical free-energy simulations by alchemically varying the nuclear potential, i.e., the nuclear charge of the transforming nucleus. In pKa calculation, the charge on the proton is varied in fraction between 0 and 1, corresponding to the fully deprotonated and protonated states, respectively. Inspired by the mixing potential QM/MM free energy simulation method developed previously [H. Hu and W. T. Yang, J. Chem. Phys. 2005, 123, 041102], this method succeeds many advantages of a large class of λ-coupled free-energy simulation methods and the linear combination of atomic potential approach. Theory and technique details of this method, along with the calculation results of the pKa of methanol and methanethiol molecules in aqueous solution, are reported. The results show satisfactory agreement with the experimental data.
Using sequential self-calibration method to identify conductivity distribution: Conditioning on tracer test data

USGS Publications Warehouse

Hu, B.X.; He, C.

2008-01-01

An iterative inverse method, the sequential self-calibration method, is developed for mapping spatial distribution of a hydraulic conductivity field by conditioning on nonreactive tracer breakthrough curves. A streamline-based, semi-analytical simulator is adopted to simulate solute transport in a heterogeneous aquifer. The simulation is used as the forward modeling step. In this study, the hydraulic conductivity is assumed to be a deterministic or random variable. Within the framework of the streamline-based simulator, the efficient semi-analytical method is used to calculate sensitivity coefficients of the solute concentration with respect to the hydraulic conductivity variation. The calculated sensitivities account for spatial correlations between the solute concentration and parameters. The performance of the inverse method is assessed by two synthetic tracer tests conducted in an aquifer with a distinct spatial pattern of heterogeneity. The study results indicate that the developed iterative inverse method is able to identify and reproduce the large-scale heterogeneity pattern of the aquifer given appropriate observation wells in these synthetic cases. ?? International Association for Mathematical Geology 2008.
Computational structural mechanics for engine structures

NASA Technical Reports Server (NTRS)

Chamis, C. C.

1989-01-01

The computational structural mechanics (CSM) program at Lewis encompasses: (1) fundamental aspects for formulating and solving structural mechanics problems, and (2) development of integrated software systems to computationally simulate the performance/durability/life of engine structures. It is structured to mainly supplement, complement, and whenever possible replace, costly experimental efforts which are unavoidable during engineering research and development programs. Specific objectives include: investigate unique advantages of parallel and multiprocesses for: reformulating/solving structural mechanics and formulating/solving multidisciplinary mechanics and develop integrated structural system computational simulators for: predicting structural performances, evaluating newly developed methods, and for identifying and prioritizing improved/missing methods needed. Herein the CSM program is summarized with emphasis on the Engine Structures Computational Simulator (ESCS). Typical results obtained using ESCS are described to illustrate its versatility.
The Unified Behavior Framework for the Simulation of Autonomous Agents

DTIC Science & Technology

2015-03-01

1980s, researchers have designed a variety of robot control architectures intending to imbue robots with some degree of autonomy. A recently developed ...Identification Friend or Foe viii THE UNIFIED BEHAVIOR FRAMEWORK FOR THE SIMULATION OF AUTONOMOUS AGENTS I. Introduction The development of autonomy has...room for research by utilizing methods like simulation and modeling that consume less time and fewer monetary resources. A recently developed reactive
Jennifer van Rij | NREL

Science.gov Websites

Jennifer.Vanrij@nrel.gov | 303-384-7180 Jennifer's expertise is in developing computational modeling methods for collaboratively developing numerical modeling methods to simulate the hydrodynamic, structural dynamic, power -elastic interactions. Her other diverse work experiences include developing numerical modeling methods for
Study on photon transport problem based on the platform of molecular optical simulation environment.

PubMed

Peng, Kuan; Gao, Xinbo; Liang, Jimin; Qu, Xiaochao; Ren, Nunu; Chen, Xueli; Ma, Bin; Tian, Jie

2010-01-01

As an important molecular imaging modality, optical imaging has attracted increasing attention in the recent years. Since the physical experiment is usually complicated and expensive, research methods based on simulation platforms have obtained extensive attention. We developed a simulation platform named Molecular Optical Simulation Environment (MOSE) to simulate photon transport in both biological tissues and free space for optical imaging based on noncontact measurement. In this platform, Monte Carlo (MC) method and the hybrid radiosity-radiance theorem are used to simulate photon transport in biological tissues and free space, respectively, so both contact and noncontact measurement modes of optical imaging can be simulated properly. In addition, a parallelization strategy for MC method is employed to improve the computational efficiency. In this paper, we study the photon transport problems in both biological tissues and free space using MOSE. The results are compared with Tracepro, simplified spherical harmonics method (SP(n)), and physical measurement to verify the performance of our study method on both accuracy and efficiency.
Study on Photon Transport Problem Based on the Platform of Molecular Optical Simulation Environment

PubMed Central

Peng, Kuan; Gao, Xinbo; Liang, Jimin; Qu, Xiaochao; Ren, Nunu; Chen, Xueli; Ma, Bin; Tian, Jie

2010-01-01

As an important molecular imaging modality, optical imaging has attracted increasing attention in the recent years. Since the physical experiment is usually complicated and expensive, research methods based on simulation platforms have obtained extensive attention. We developed a simulation platform named Molecular Optical Simulation Environment (MOSE) to simulate photon transport in both biological tissues and free space for optical imaging based on noncontact measurement. In this platform, Monte Carlo (MC) method and the hybrid radiosity-radiance theorem are used to simulate photon transport in biological tissues and free space, respectively, so both contact and noncontact measurement modes of optical imaging can be simulated properly. In addition, a parallelization strategy for MC method is employed to improve the computational efficiency. In this paper, we study the photon transport problems in both biological tissues and free space using MOSE. The results are compared with Tracepro, simplified spherical harmonics method (S P n), and physical measurement to verify the performance of our study method on both accuracy and efficiency. PMID:20445737
AESS: Accelerated Exact Stochastic Simulation

NASA Astrophysics Data System (ADS)

Jenkins, David D.; Peterson, Gregory D.

2011-12-01

The Stochastic Simulation Algorithm (SSA) developed by Gillespie provides a powerful mechanism for exploring the behavior of chemical systems with small species populations or with important noise contributions. Gene circuit simulations for systems biology commonly employ the SSA method, as do ecological applications. This algorithm tends to be computationally expensive, so researchers seek an efficient implementation of SSA. In this program package, the Accelerated Exact Stochastic Simulation Algorithm (AESS) contains optimized implementations of Gillespie's SSA that improve the performance of individual simulation runs or ensembles of simulations used for sweeping parameters or to provide statistically significant results. Program summaryProgram title: AESS Catalogue identifier: AEJW_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEJW_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: University of Tennessee copyright agreement No. of lines in distributed program, including test data, etc.: 10 861 No. of bytes in distributed program, including test data, etc.: 394 631 Distribution format: tar.gz Programming language: C for processors, CUDA for NVIDIA GPUs Computer: Developed and tested on various x86 computers and NVIDIA C1060 Tesla and GTX 480 Fermi GPUs. The system targets x86 workstations, optionally with multicore processors or NVIDIA GPUs as accelerators. Operating system: Tested under Ubuntu Linux OS and CentOS 5.5 Linux OS Classification: 3, 16.12 Nature of problem: Simulation of chemical systems, particularly with low species populations, can be accurately performed using Gillespie's method of stochastic simulation. Numerous variations on the original stochastic simulation algorithm have been developed, including approaches that produce results with statistics that exactly match the chemical master equation (CME) as well as other approaches that approximate the CME. Solution method: The Accelerated Exact Stochastic Simulation (AESS) tool provides implementations of a wide variety of popular variations on the Gillespie method. Users can select the specific algorithm considered most appropriate. Comparisons between the methods and with other available implementations indicate that AESS provides the fastest known implementation of Gillespie's method for a variety of test models. Users may wish to execute ensembles of simulations to sweep parameters or to obtain better statistical results, so AESS supports acceleration of ensembles of simulation using parallel processing with MPI, SSE vector units on x86 processors, and/or using NVIDIA GPUs with CUDA.
Implicit methods for efficient musculoskeletal simulation and optimal control

PubMed Central

van den Bogert, Antonie J.; Blana, Dimitra; Heinrich, Dieter

2011-01-01

The ordinary differential equations for musculoskeletal dynamics are often numerically stiff and highly nonlinear. Consequently, simulations require small time steps, and optimal control problems are slow to solve and have poor convergence. In this paper, we present an implicit formulation of musculoskeletal dynamics, which leads to new numerical methods for simulation and optimal control, with the expectation that we can mitigate some of these problems. A first order Rosenbrock method was developed for solving forward dynamic problems using the implicit formulation. It was used to perform real-time dynamic simulation of a complex shoulder arm system with extreme dynamic stiffness. Simulations had an RMS error of only 0.11 degrees in joint angles when running at real-time speed. For optimal control of musculoskeletal systems, a direct collocation method was developed for implicitly formulated models. The method was applied to predict gait with a prosthetic foot and ankle. Solutions were obtained in well under one hour of computation time and demonstrated how patients may adapt their gait to compensate for limitations of a specific prosthetic limb design. The optimal control method was also applied to a state estimation problem in sports biomechanics, where forces during skiing were estimated from noisy and incomplete kinematic data. Using a full musculoskeletal dynamics model for state estimation had the additional advantage that forward dynamic simulations, could be done with the same implicitly formulated model to simulate injuries and perturbation responses. While these methods are powerful and allow solution of previously intractable problems, there are still considerable numerical challenges, especially related to the convergence of gradient-based solvers. PMID:22102983
Development of space simulation / net-laboratory system

NASA Astrophysics Data System (ADS)

Usui, H.; Matsumoto, H.; Ogino, T.; Fujimoto, M.; Omura, Y.; Okada, M.; Ueda, H. O.; Murata, T.; Kamide, Y.; Shinagawa, H.; Watanabe, S.; Machida, S.; Hada, T.

A research project for the development of space simulation / net-laboratory system was approved by Japan Science and Technology Corporation (JST) in the category of Research and Development for Applying Advanced Computational Science and Technology(ACT-JST) in 2000. This research project, which continues for three years, is a collaboration with an astrophysical simulation group as well as other space simulation groups which use MHD and hybrid models. In this project, we develop a proto type of unique simulation system which enables us to perform simulation runs by providing or selecting plasma parameters through Web-based interface on the internet. We are also developing an on-line database system for space simulation from which we will be able to search and extract various information such as simulation method and program, manuals, and typical simulation results in graphic or ascii format. This unique system will help the simulation beginners to start simulation study without much difficulty or effort, and contribute to the promotion of simulation studies in the STP field. In this presentation, we will report the overview and the current status of the project.
Learning outcomes associated with patient simulation method in pharmacotherapy education: an integrative review.

PubMed

Aura, Suvi M; Sormunen, Marjorita S T; Jordan, Sue E; Tossavainen, Kerttu A; Turunen, Hannele E

2015-06-01

The aims of this systematic integrative review were to identify evidence for the use of patient simulation teaching methods in pharmacotherapy education and to explore related learning outcomes. A systematic literature search was conducted using 6 databases as follows: CINAHL, PubMed, SCOPUS, ERIC, MEDIC, and the Cochrane Library, using the key words relating to patient simulation and pharmacotherapy. The methodological quality of each study was evaluated. Eighteen articles met the inclusion criteria. The earliest article was published in 2005. The selected research articles were subjected to qualitative content analysis. Patient simulation has been used in pharmacotherapy education for preregistration nursing, dental, medical, and pharmacy students and for the continuing education of nurses. Learning outcomes reported were summarized as follows: (1) commitment to pharmacotherapy learning, (2) development of pharmacotherapy evaluation skills, (3) improvement in pharmacotherapy application skills, and (4) knowledge and understanding of pharmacotherapy. To develop effective teaching methods and ensure health care professionals' competence in medication management, further research is needed to determine the educational and clinical effectiveness of simulation teaching methods.
Perspectives on the simulation of protein–surface interactions using empirical force field methods

PubMed Central

Latour, Robert A.

2014-01-01

Protein–surface interactions are of fundamental importance for a broad range of applications in the fields of biomaterials and biotechnology. Present experimental methods are limited in their ability to provide a comprehensive depiction of these interactions at the atomistic level. In contrast, empirical force field based simulation methods inherently provide the ability to predict and visualize protein–surface interactions with full atomistic detail. These methods, however, must be carefully developed, validated, and properly applied before confidence can be placed in results from the simulations. In this perspectives paper, I provide an overview of the critical aspects that I consider being of greatest importance for the development of these methods, with a focus on the research that my combined experimental and molecular simulation groups have conducted over the past decade to address these issues. These critical issues include the tuning of interfacial force field parameters to accurately represent the thermodynamics of interfacial behavior, adequate sampling of these types of complex molecular systems to generate results that can be comparable with experimental data, and the generation of experimental data that can be used for simulation results evaluation and validation. PMID:25028242
A parallelization method for time periodic steady state in simulation of radio frequency sheath dynamics

NASA Astrophysics Data System (ADS)

Kwon, Deuk-Chul; Shin, Sung-Sik; Yu, Dong-Hun

2017-10-01

In order to reduce the computing time in simulation of radio frequency (rf) plasma sources, various numerical schemes were developed. It is well known that the upwind, exponential, and power-law schemes can efficiently overcome the limitation on the grid size for fluid transport simulations of high density plasma discharges. Also, the semi-implicit method is a well-known numerical scheme to overcome on the simulation time step. However, despite remarkable advances in numerical techniques and computing power over the last few decades, efficient multi-dimensional modeling of low temperature plasma discharges has remained a considerable challenge. In particular, there was a difficulty on parallelization in time for the time periodic steady state problems such as capacitively coupled plasma discharges and rf sheath dynamics because values of plasma parameters in previous time step are used to calculate new values each time step. Therefore, we present a parallelization method for the time periodic steady state problems by using period-slices. In order to evaluate the efficiency of the developed method, one-dimensional fluid simulations are conducted for describing rf sheath dynamics. The result shows that speedup can be achieved by using a multithreading method.
Simulation of car movement along circular path

NASA Astrophysics Data System (ADS)

Fedotov, A. I.; Tikhov-Tinnikov, D. A.; Ovchinnikova, N. I.; Lysenko, A. V.

2017-10-01

Under operating conditions, suspension system performance changes which negatively affects vehicle stability and handling. The paper aims to simulate the impact of changes in suspension system performance on vehicle stability and handling. Methods. The paper describes monitoring of suspension system performance, testing of vehicle stability and handling, analyzes methods of suspension system performance monitoring under operating conditions. The mathematical model of a car movement along a circular path was developed. Mathematical tools describing a circular movement of a vehicle along a horizontal road were developed. Turning car movements were simulated. Calculation and experiment results were compared. Simulation proves the applicability of a mathematical model for assessment of the impact of suspension system performance on vehicle stability and handling.
A fast simulation method for radiation maps using interpolation in a virtual environment.

PubMed

Li, Meng-Kun; Liu, Yong-Kuo; Peng, Min-Jun; Xie, Chun-Li; Yang, Li-Qun

2018-05-10

In nuclear decommissioning, virtual simulation technology is a useful tool to achieve an effective work process by using virtual environments to represent the physical and logical scheme of a real decommissioning project. This technology is cost-saving and time-saving, with the capacity to develop various decommissioning scenarios and reduce the risk of retrofitting. The method utilises a radiation map in a virtual simulation as the basis for the assessment of exposure to a virtual human. In this paper, we propose a fast simulation method using a known radiation source. The method has a unique advantage over point kernel and Monte Carlo methods because it generates the radiation map using interpolation in a virtual environment. The simulation of the radiation map including the calculation and the visualisation were realised using UNITY and MATLAB. The feasibility of the proposed method was tested on a hypothetical case and the results obtained are discussed in this paper.

An integrated algorithm for hypersonic fluid-thermal-structural numerical simulation

NASA Astrophysics Data System (ADS)

Li, Jia-Wei; Wang, Jiang-Feng

2018-05-01

In this paper, a fluid-structural-thermal integrated method is presented based on finite volume method. A unified integral equations system is developed as the control equations for physical process of aero-heating and structural heat transfer. The whole physical field is discretized by using an up-wind finite volume method. To demonstrate its capability, the numerical simulation of Mach 6.47 flow over stainless steel cylinder shows a good agreement with measured values, and this method dynamically simulates the objective physical processes. Thus, the integrated algorithm proves to be efficient and reliable.
Extension and Validation of a Hybrid Particle-Finite Element Method for Hypervelocity Impact Simulation. Chapter 2

NASA Technical Reports Server (NTRS)

Fahrenthold, Eric P.; Shivarama, Ravishankar

2004-01-01

The hybrid particle-finite element method of Fahrenthold and Horban, developed for the simulation of hypervelocity impact problems, has been extended to include new formulations of the particle-element kinematics, additional constitutive models, and an improved numerical implementation. The extended formulation has been validated in three dimensional simulations of published impact experiments. The test cases demonstrate good agreement with experiment, good parallel speedup, and numerical convergence of the simulation results.
A reduced basis method for molecular dynamics simulation

NASA Astrophysics Data System (ADS)

Vincent-Finley, Rachel Elisabeth

In this dissertation, we develop a method for molecular simulation based on principal component analysis (PCA) of a molecular dynamics trajectory and least squares approximation of a potential energy function. Molecular dynamics (MD) simulation is a computational tool used to study molecular systems as they evolve through time. With respect to protein dynamics, local motions, such as bond stretching, occur within femtoseconds, while rigid body and large-scale motions, occur within a range of nanoseconds to seconds. To capture motion at all levels, time steps on the order of a femtosecond are employed when solving the equations of motion and simulations must continue long enough to capture the desired large-scale motion. To date, simulations of solvated proteins on the order of nanoseconds have been reported. It is typically the case that simulations of a few nanoseconds do not provide adequate information for the study of large-scale motions. Thus, the development of techniques that allow longer simulation times can advance the study of protein function and dynamics. In this dissertation we use principal component analysis (PCA) to identify the dominant characteristics of an MD trajectory and to represent the coordinates with respect to these characteristics. We augment PCA with an updating scheme based on a reduced representation of a molecule and consider equations of motion with respect to the reduced representation. We apply our method to butane and BPTI and compare the results to standard MD simulations of these molecules. Our results indicate that the molecular activity with respect to our simulation method is analogous to that observed in the standard MD simulation with simulations on the order of picoseconds.
Hybrid classical/quantum simulation for infrared spectroscopy of water

NASA Astrophysics Data System (ADS)

Maekawa, Yuki; Sasaoka, Kenji; Ube, Takuji; Ishiguro, Takashi; Yamamoto, Takahiro

2018-05-01

We have developed a hybrid classical/quantum simulation method to calculate the infrared (IR) spectrum of water. The proposed method achieves much higher accuracy than conventional classical molecular dynamics (MD) simulations at a much lower computational cost than ab initio MD simulations. The IR spectrum of water is obtained as an ensemble average of the eigenvalues of the dynamical matrix constructed by ab initio calculations, using the positions of oxygen atoms that constitute water molecules obtained from the classical MD simulation. The calculated IR spectrum is in excellent agreement with the experimental IR spectrum.
A Novel Method for Characterization of Superconductors: Physical Measurements and Modeling of Thin Films

NASA Technical Reports Server (NTRS)

Kim, B. F.; Moorjani, K.; Phillips, T. E.; Adrian, F. J.; Bohandy, J.; Dolecek, Q. E.

1993-01-01

A method for characterization of granular superconducting thin films has been developed which encompasses both the morphological state of the sample and its fabrication process parameters. The broad scope of this technique is due to the synergism between experimental measurements and their interpretation using numerical simulation. Two novel technologies form the substance of this system: the magnetically modulated resistance method for characterizing superconductors; and a powerful new computer peripheral, the Parallel Information Processor card, which provides enhanced computing capability for PC computers. This enhancement allows PC computers to operate at speeds approaching that of supercomputers. This makes atomic scale simulations possible on low cost machines. The present development of this system involves the integration of these two technologies using mesoscale simulations of thin film growth. A future stage of development will incorporate atomic scale modeling.
A Spiking Neural Simulator Integrating Event-Driven and Time-Driven Computation Schemes Using Parallel CPU-GPU Co-Processing: A Case Study.

PubMed

Naveros, Francisco; Luque, Niceto R; Garrido, Jesús A; Carrillo, Richard R; Anguita, Mancia; Ros, Eduardo

2015-07-01

Time-driven simulation methods in traditional CPU architectures perform well and precisely when simulating small-scale spiking neural networks. Nevertheless, they still have drawbacks when simulating large-scale systems. Conversely, event-driven simulation methods in CPUs and time-driven simulation methods in graphic processing units (GPUs) can outperform CPU time-driven methods under certain conditions. With this performance improvement in mind, we have developed an event-and-time-driven spiking neural network simulator suitable for a hybrid CPU-GPU platform. Our neural simulator is able to efficiently simulate bio-inspired spiking neural networks consisting of different neural models, which can be distributed heterogeneously in both small layers and large layers or subsystems. For the sake of efficiency, the low-activity parts of the neural network can be simulated in CPU using event-driven methods while the high-activity subsystems can be simulated in either CPU (a few neurons) or GPU (thousands or millions of neurons) using time-driven methods. In this brief, we have undertaken a comparative study of these different simulation methods. For benchmarking the different simulation methods and platforms, we have used a cerebellar-inspired neural-network model consisting of a very dense granular layer and a Purkinje layer with a smaller number of cells (according to biological ratios). Thus, this cerebellar-like network includes a dense diverging neural layer (increasing the dimensionality of its internal representation and sparse coding) and a converging neural layer (integration) similar to many other biologically inspired and also artificial neural networks.
Use of EPANET solver to manage water distribution in Smart City

NASA Astrophysics Data System (ADS)

Antonowicz, A.; Brodziak, R.; Bylka, J.; Mazurkiewicz, J.; Wojtecki, S.; Zakrzewski, P.

2018-02-01

Paper presents a method of using EPANET solver to support manage water distribution system in Smart City. The main task is to develop the application that allows remote access to the simulation model of the water distribution network developed in the EPANET environment. Application allows to perform both single and cyclic simulations with the specified step of changing the values of the selected process variables. In the paper the architecture of application was shown. The application supports the selection of the best device control algorithm using optimization methods. Optimization procedures are possible with following methods: brute force, SLSQP (Sequential Least SQuares Programming), Modified Powell Method. Article was supplemented by example of using developed computer tool.
An object-oriented simulator for 3D digital breast tomosynthesis imaging system.

PubMed

Seyyedi, Saeed; Cengiz, Kubra; Kamasak, Mustafa; Yildirim, Isa

2013-01-01

Digital breast tomosynthesis (DBT) is an innovative imaging modality that provides 3D reconstructed images of breast to detect the breast cancer. Projections obtained with an X-ray source moving in a limited angle interval are used to reconstruct 3D image of breast. Several reconstruction algorithms are available for DBT imaging. Filtered back projection algorithm has traditionally been used to reconstruct images from projections. Iterative reconstruction algorithms such as algebraic reconstruction technique (ART) were later developed. Recently, compressed sensing based methods have been proposed in tomosynthesis imaging problem. We have developed an object-oriented simulator for 3D digital breast tomosynthesis (DBT) imaging system using C++ programming language. The simulator is capable of implementing different iterative and compressed sensing based reconstruction methods on 3D digital tomosynthesis data sets and phantom models. A user friendly graphical user interface (GUI) helps users to select and run the desired methods on the designed phantom models or real data sets. The simulator has been tested on a phantom study that simulates breast tomosynthesis imaging problem. Results obtained with various methods including algebraic reconstruction technique (ART) and total variation regularized reconstruction techniques (ART+TV) are presented. Reconstruction results of the methods are compared both visually and quantitatively by evaluating performances of the methods using mean structural similarity (MSSIM) values.
An Object-Oriented Simulator for 3D Digital Breast Tomosynthesis Imaging System

PubMed Central

Cengiz, Kubra

2013-01-01

Digital breast tomosynthesis (DBT) is an innovative imaging modality that provides 3D reconstructed images of breast to detect the breast cancer. Projections obtained with an X-ray source moving in a limited angle interval are used to reconstruct 3D image of breast. Several reconstruction algorithms are available for DBT imaging. Filtered back projection algorithm has traditionally been used to reconstruct images from projections. Iterative reconstruction algorithms such as algebraic reconstruction technique (ART) were later developed. Recently, compressed sensing based methods have been proposed in tomosynthesis imaging problem. We have developed an object-oriented simulator for 3D digital breast tomosynthesis (DBT) imaging system using C++ programming language. The simulator is capable of implementing different iterative and compressed sensing based reconstruction methods on 3D digital tomosynthesis data sets and phantom models. A user friendly graphical user interface (GUI) helps users to select and run the desired methods on the designed phantom models or real data sets. The simulator has been tested on a phantom study that simulates breast tomosynthesis imaging problem. Results obtained with various methods including algebraic reconstruction technique (ART) and total variation regularized reconstruction techniques (ART+TV) are presented. Reconstruction results of the methods are compared both visually and quantitatively by evaluating performances of the methods using mean structural similarity (MSSIM) values. PMID:24371468
Development of three-dimensional hollow elastic model for cerebral aneurysm clipping simulation enabling rapid and low cost prototyping.

PubMed

Mashiko, Toshihiro; Otani, Keisuke; Kawano, Ryutaro; Konno, Takehiko; Kaneko, Naoki; Ito, Yumiko; Watanabe, Eiju

2015-03-01

We developed a method for fabricating a three-dimensional hollow and elastic aneurysm model useful for surgical simulation and surgical training. In this article, we explain the hollow elastic model prototyping method and report on the effects of applying it to presurgical simulation and surgical training. A three-dimensional printer using acrylonitrile-butadiene-styrene as a modeling material was used to produce a vessel model. The prototype was then coated with liquid silicone. After the silicone had hardened, the acrylonitrile-butadiene-styrene was melted with xylene and removed, leaving an outer layer as a hollow elastic model. Simulations using the hollow elastic model were performed in 12 patients. In all patients, the clipping proceeded as scheduled. The surgeon's postoperative assessment was favorable in all cases. This method enables easy fabrication at low cost. Simulation using the hollow elastic model is thought to be useful for understanding of three-dimensional aneurysm structure. Copyright © 2015 Elsevier Inc. All rights reserved.
Exploring the Use of Computer Simulations in Unraveling Research and Development Governance Problems

NASA Technical Reports Server (NTRS)

Balaban, Mariusz A.; Hester, Patrick T.

2012-01-01

Understanding Research and Development (R&D) enterprise relationships and processes at a governance level is not a simple task, but valuable decision-making insight and evaluation capabilities can be gained from their exploration through computer simulations. This paper discusses current Modeling and Simulation (M&S) methods, addressing their applicability to R&D enterprise governance. Specifically, the authors analyze advantages and disadvantages of the four methodologies used most often by M&S practitioners: System Dynamics (SO), Discrete Event Simulation (DES), Agent Based Modeling (ABM), and formal Analytic Methods (AM) for modeling systems at the governance level. Moreover, the paper describes nesting models using a multi-method approach. Guidance is provided to those seeking to employ modeling techniques in an R&D enterprise for the purposes of understanding enterprise governance. Further, an example is modeled and explored for potential insight. The paper concludes with recommendations regarding opportunities for concentration of future work in modeling and simulating R&D governance relationships and processes.
Payload training methodology study

NASA Technical Reports Server (NTRS)

1990-01-01

The results of the Payload Training Methodology Study (PTMS) are documented. Methods and procedures are defined for the development of payload training programs to be conducted at the Marshall Space Flight Center Payload Training Complex (PCT) for the Space Station Freedom program. The study outlines the overall training program concept as well as the six methodologies associated with the program implementation. The program concept outlines the entire payload training program from initial identification of training requirements to the development of detailed design specifications for simulators and instructional material. The following six methodologies are defined: (1) The Training and Simulation Needs Assessment Methodology; (2) The Simulation Approach Methodology; (3) The Simulation Definition Analysis Methodology; (4) The Simulator Requirements Standardization Methodology; (5) The Simulator Development Verification Methodology; and (6) The Simulator Validation Methodology.
Real time flight simulation methodology

NASA Technical Reports Server (NTRS)

Parrish, E. A.; Cook, G.; Mcvey, E. S.

1977-01-01

Substitutional methods for digitization, input signal-dependent integrator approximations, and digital autopilot design were developed. The software framework of a simulator design package is described. Included are subroutines for iterative designs of simulation models and a rudimentary graphics package.
Simulation of Reacting Flow with a Discontinuous Spectral Element Method

NASA Astrophysics Data System (ADS)

Ghiasi, Zia; Mashayek, Farzad; Komperda, Jonathan

2013-11-01

While using high order methods is desirable in order to accurately capture the small scale mixing effects in reacting flows, the challenge is to develop and implement such methods for complex geometries. In this work, a high-order Discontinuous Spectral Element Method (DSEM) code, which solves for the Navier-Stokes equations, has been modified by adding the appropriate components to solve for scalar transport equations in order to simulate the chemical reaction. Dealing with discontinuous solution at element interfaces is a challenge that is met by patching the fluxes at mortars thus making them continuous on interfaces. The patching is performed using the Lax-Fredrichs numerical flux for scalars, whereas a generalized Riemann solver is used for the Navier-Stokes equations. Direct numerical simulation is conducted in a temporally developing mixing layer to validate the method for a single step reaction (F + rO --> [ 1 + r ] P). Next, the method is implemented to simulate a subsonic reacting flow in a slanted cavity combustor with gaseous fuel injectors to demonstrate the capability of the method to handle complex geometries. The results will be used for physical understanding of mixing and reaction in this type of combustors.
No Vent Tank Fill and Transfer Line Chilldown Analysis by Generalized Fluid System Simulation Program (GFSSP)

NASA Technical Reports Server (NTRS)

Majumdar, Alok

2013-01-01

The purpose of the paper is to present the analytical capability developed to model no vent chill and fill of cryogenic tank to support CPST (Cryogenic Propellant Storage and Transfer) program. Generalized Fluid System Simulation Program (GFSSP) was adapted to simulate charge-holdvent method of Tank Chilldown. GFSSP models were developed to simulate chilldown of LH2 tank in K-site Test Facility and numerical predictions were compared with test data. The report also describes the modeling technique of simulating the chilldown of a cryogenic transfer line and GFSSP models were developed to simulate the chilldown of a long transfer line and compared with test data.
Simulating propagation of coherent light in random media using the Fredholm type integral equation

NASA Astrophysics Data System (ADS)

Kraszewski, Maciej; Pluciński, Jerzy

2017-06-01

Studying propagation of light in random scattering materials is important for both basic and applied research. Such studies often require usage of numerical method for simulating behavior of light beams in random media. However, if such simulations require consideration of coherence properties of light, they may become a complex numerical problems. There are well established methods for simulating multiple scattering of light (e.g. Radiative Transfer Theory and Monte Carlo methods) but they do not treat coherence properties of light directly. Some variations of these methods allows to predict behavior of coherent light but only for an averaged realization of the scattering medium. This limits their application in studying many physical phenomena connected to a specific distribution of scattering particles (e.g. laser speckle). In general, numerical simulation of coherent light propagation in a specific realization of random medium is a time- and memory-consuming problem. The goal of the presented research was to develop new efficient method for solving this problem. The method, presented in our earlier works, is based on solving the Fredholm type integral equation, which describes multiple light scattering process. This equation can be discretized and solved numerically using various algorithms e.g. by direct solving the corresponding linear equations system, as well as by using iterative or Monte Carlo solvers. Here we present recent development of this method including its comparison with well-known analytical results and a finite-difference type simulations. We also present extension of the method for problems of multiple scattering of a polarized light on large spherical particles that joins presented mathematical formalism with Mie theory.
A high order semi-Lagrangian discontinuous Galerkin method for Vlasov-Poisson simulations without operator splitting

NASA Astrophysics Data System (ADS)

Cai, Xiaofeng; Guo, Wei; Qiu, Jing-Mei

2018-02-01

In this paper, we develop a high order semi-Lagrangian (SL) discontinuous Galerkin (DG) method for nonlinear Vlasov-Poisson (VP) simulations without operator splitting. In particular, we combine two recently developed novel techniques: one is the high order non-splitting SLDG transport method (Cai et al. (2017) [4]), and the other is the high order characteristics tracing technique proposed in Qiu and Russo (2017) [29]. The proposed method with up to third order accuracy in both space and time is locally mass conservative, free of splitting error, positivity-preserving, stable and robust for large time stepping size. The SLDG VP solver is applied to classic benchmark test problems such as Landau damping and two-stream instabilities for VP simulations. Efficiency and effectiveness of the proposed scheme is extensively tested. Tremendous CPU savings are shown by comparisons between the proposed SL DG scheme and the classical Runge-Kutta DG method.
Analog Design for Digital Deployment of a Serious Leadership Game

NASA Technical Reports Server (NTRS)

Maxwell, Nicholas; Lang, Tristan; Herman, Jeffrey L.; Phares, Richard

2012-01-01

This paper presents the design, development, and user testing of a leadership development simulation. The authors share lessons learned from using a design process for a board game to allow for quick and inexpensive revision cycles during the development of a serious leadership development game. The goal of this leadership simulation is to accelerate the development of leadership capacity in high-potential mid-level managers (GS-15 level) in a federal government agency. Simulation design included a mixed-method needs analysis, using both quantitative and qualitative approaches to determine organizational leadership needs. Eight design iterations were conducted, including three user testing phases. Three re-design iterations followed initial development, enabling game testing as part of comprehensive instructional events. Subsequent design, development and testing processes targeted digital application to a computer- and tablet-based environment. Recommendations include pros and cons of development and learner testing of an initial analog simulation prior to full digital simulation development.
Mountain bicycle frame testing as an example of practical implementation of hybrid simulation using RTFEM

NASA Astrophysics Data System (ADS)

Mucha, Waldemar; Kuś, Wacław

2018-01-01

The paper presents a practical implementation of hybrid simulation using Real Time Finite Element Method (RTFEM). Hybrid simulation is a technique for investigating dynamic material and structural properties of mechanical systems by performing numerical analysis and experiment at the same time. It applies to mechanical systems with elements too difficult or impossible to model numerically. These elements are tested experimentally, while the rest of the system is simulated numerically. Data between the experiment and numerical simulation are exchanged in real time. Authors use Finite Element Method to perform the numerical simulation. The following paper presents the general algorithm for hybrid simulation using RTFEM and possible improvements of the algorithm for computation time reduction developed by the authors. The paper focuses on practical implementation of presented methods, which involves testing of a mountain bicycle frame, where the shock absorber is tested experimentally while the rest of the frame is simulated numerically.
Partial Variance of Increments Method in Solar Wind Observations and Plasma Simulations

NASA Astrophysics Data System (ADS)

Greco, A.; Matthaeus, W. H.; Perri, S.; Osman, K. T.; Servidio, S.; Wan, M.; Dmitruk, P.

2018-02-01

The method called "PVI" (Partial Variance of Increments) has been increasingly used in analysis of spacecraft and numerical simulation data since its inception in 2008. The purpose of the method is to study the kinematics and formation of coherent structures in space plasmas, a topic that has gained considerable attention, leading the development of identification methods, observations, and associated theoretical research based on numerical simulations. This review paper will summarize key features of the method and provide a synopsis of the main results obtained by various groups using the method. This will enable new users or those considering methods of this type to find details and background collected in one place.

Incremental dynamical downscaling for probabilistic analysis based on multiple GCM projections

NASA Astrophysics Data System (ADS)

Wakazuki, Y.

2015-12-01

A dynamical downscaling method for probabilistic regional scale climate change projections was developed to cover an uncertainty of multiple general circulation model (GCM) climate simulations. The climatological increments (future minus present climate states) estimated by GCM simulation results were statistically analyzed using the singular vector decomposition. Both positive and negative perturbations from the ensemble mean with the magnitudes of their standard deviations were extracted and were added to the ensemble mean of the climatological increments. The analyzed multiple modal increments were utilized to create multiple modal lateral boundary conditions for the future climate regional climate model (RCM) simulations by adding to an objective analysis data. This data handling is regarded to be an advanced method of the pseudo-global-warming (PGW) method previously developed by Kimura and Kitoh (2007). The incremental handling for GCM simulations realized approximated probabilistic climate change projections with the smaller number of RCM simulations. Three values of a climatological variable simulated by RCMs for a mode were used to estimate the response to the perturbation of the mode. For the probabilistic analysis, climatological variables of RCMs were assumed to show linear response to the multiple modal perturbations, although the non-linearity was seen for local scale rainfall. Probability of temperature was able to be estimated within two modes perturbation simulations, where the number of RCM simulations for the future climate is five. On the other hand, local scale rainfalls needed four modes simulations, where the number of the RCM simulations is nine. The probabilistic method is expected to be used for regional scale climate change impact assessment in the future.
Extending the Operational Envelope of a Turbofan Engine Simulation into the Sub-Idle Region

NASA Technical Reports Server (NTRS)

Chapman, Jeffryes W.; Hamley, Andrew J.; Guo, Ten-Huei; Litt, Jonathan S.

2016-01-01

In many non-linear gas turbine simulations, operation in the sub-idle region can lead to model instability. This paper lays out a method for extending the operational envelope of a map based gas turbine simulation to include the sub-idle region. This method develops a multi-simulation solution where the baseline component maps are extrapolated below the idle level and an alternate model is developed to serve as a safety net when the baseline model becomes unstable or unreliable. Sub-idle model development takes place in two distinct operational areas, windmilling/shutdown and purge/cranking/ startup. These models are based on derived steady state operating points with transient values extrapolated between initial (known) and final (assumed) states. Model transitioning logic is developed to predict baseline model sub-idle instability, and transition smoothly and stably to the backup sub-idle model. Results from the simulation show a realistic approximation of sub-idle behavior as compared to generic sub-idle engine performance that allows the engine to operate continuously and stably from shutdown to full power.
Extending the Operational Envelope of a Turbofan Engine Simulation into the Sub-Idle Region

NASA Technical Reports Server (NTRS)

Chapman, Jeffryes Walter; Hamley, Andrew J.; Guo, Ten-Huei; Litt, Jonathan S.

2016-01-01

In many non-linear gas turbine simulations, operation in the sub-idle region can lead to model instability. This paper lays out a method for extending the operational envelope of a map based gas turbine simulation to include the sub-idle region. This method develops a multi-simulation solution where the baseline component maps are extrapolated below the idle level and an alternate model is developed to serve as a safety net when the baseline model becomes unstable or unreliable. Sub-idle model development takes place in two distinct operational areas, windmilling/shutdown and purge/cranking/startup. These models are based on derived steady state operating points with transient values extrapolated between initial (known) and final (assumed) states. Model transitioning logic is developed to predict baseline model sub-idle instability, and transition smoothly and stably to the backup sub-idle model. Results from the simulation show a realistic approximation of sub-idle behavior as compared to generic sub-idle engine performance that allows the engine to operate continuously and stably from shutdown to full power.
Locally adaptive parallel temperature accelerated dynamics method

NASA Astrophysics Data System (ADS)

Shim, Yunsic; Amar, Jacques G.

2010-03-01

The recently-developed temperature-accelerated dynamics (TAD) method [M. Sørensen and A.F. Voter, J. Chem. Phys. 112, 9599 (2000)] along with the more recently developed parallel TAD (parTAD) method [Y. Shim et al, Phys. Rev. B 76, 205439 (2007)] allow one to carry out non-equilibrium simulations over extended time and length scales. The basic idea behind TAD is to speed up transitions by carrying out a high-temperature MD simulation and then use the resulting information to obtain event times at the desired low temperature. In a typical implementation, a fixed high temperature Thigh is used. However, in general one expects that for each configuration there exists an optimal value of Thigh which depends on the particular transition pathways and activation energies for that configuration. Here we present a locally adaptive high-temperature TAD method in which instead of using a fixed Thigh the high temperature is dynamically adjusted in order to maximize simulation efficiency. Preliminary results of the performance obtained from parTAD simulations of Cu/Cu(100) growth using the locally adaptive Thigh method will also be presented.
Benchmark tests for a Formula SAE Student car prototyping

NASA Astrophysics Data System (ADS)

Mariasiu, Florin

2011-12-01

Aerodynamic characteristics of a vehicle are important elements in its design and construction. A low drag coefficient brings significant fuel savings and increased engine power efficiency. In designing and developing vehicles trough computer simulation process to determine the vehicles aerodynamic characteristics are using dedicated CFD (Computer Fluid Dynamics) software packages. However, the results obtained by this faster and cheaper method, are validated by experiments in wind tunnels tests, which are expensive and were complex testing equipment are used in relatively high costs. Therefore, the emergence and development of new low-cost testing methods to validate CFD simulation results would bring great economic benefits for auto vehicles prototyping process. This paper presents the initial development process of a Formula SAE Student race-car prototype using CFD simulation and also present a measurement system based on low-cost sensors through which CFD simulation results were experimentally validated. CFD software package used for simulation was Solid Works with the FloXpress add-on and experimental measurement system was built using four piezoresistive force sensors FlexiForce type.
Monte Carlo method for photon heating using temperature-dependent optical properties.

PubMed

Slade, Adam Broadbent; Aguilar, Guillermo

2015-02-01

The Monte Carlo method for photon transport is often used to predict the volumetric heating that an optical source will induce inside a tissue or material. This method relies on constant (with respect to temperature) optical properties, specifically the coefficients of scattering and absorption. In reality, optical coefficients are typically temperature-dependent, leading to error in simulation results. The purpose of this study is to develop a method that can incorporate variable properties and accurately simulate systems where the temperature will greatly vary, such as in the case of laser-thawing of frozen tissues. A numerical simulation was developed that utilizes the Monte Carlo method for photon transport to simulate the thermal response of a system that allows temperature-dependent optical and thermal properties. This was done by combining traditional Monte Carlo photon transport with a heat transfer simulation to provide a feedback loop that selects local properties based on current temperatures, for each moment in time. Additionally, photon steps are segmented to accurately obtain path lengths within a homogenous (but not isothermal) material. Validation of the simulation was done using comparisons to established Monte Carlo simulations using constant properties, and a comparison to the Beer-Lambert law for temperature-variable properties. The simulation is able to accurately predict the thermal response of a system whose properties can vary with temperature. The difference in results between variable-property and constant property methods for the representative system of laser-heated silicon can become larger than 100K. This simulation will return more accurate results of optical irradiation absorption in a material which undergoes a large change in temperature. This increased accuracy in simulated results leads to better thermal predictions in living tissues and can provide enhanced planning and improved experimental and procedural outcomes. Copyright © 2014 Elsevier Ireland Ltd. All rights reserved.
SSAGES: Software Suite for Advanced General Ensemble Simulations

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

Sidky, Hythem; Colón, Yamil J.; Helfferich, Julian

Molecular simulation has emerged as an essential tool for modern-day research, but obtaining proper results and making reliable conclusions from simulations requires adequate sampling of the system under consideration. To this end, a variety of methods exist in the literature that can enhance sampling considerably, and increasingly sophisticated, effective algorithms continue to be developed at a rapid pace. Implementation of these techniques, however, can be challenging for experts and non-experts alike. There is a clear need for software that provides rapid, reliable, and easy access to a wide range of advanced sampling methods, and that facilitates implementation of new techniquesmore » as they emerge. Here we present SSAGES, a publicly available Software Suite for Advanced General Ensemble Simulations designed to interface with multiple widely used molecular dynamics simulations packages. SSAGES allows facile application of a variety of enhanced sampling techniques—including adaptive biasing force, string methods, and forward flux sampling—that extract meaningful free energy and transition path data from all-atom and coarse grained simulations. A noteworthy feature of SSAGES is a user-friendly framework that facilitates further development and implementation of new methods and collective variables. In this work, the use of SSAGES is illustrated in the context of simple representative applications involving distinct methods and different collective variables that are available in the current release of the suite.« less
SSAGES: Software Suite for Advanced General Ensemble Simulations.

PubMed

Sidky, Hythem; Colón, Yamil J; Helfferich, Julian; Sikora, Benjamin J; Bezik, Cody; Chu, Weiwei; Giberti, Federico; Guo, Ashley Z; Jiang, Xikai; Lequieu, Joshua; Li, Jiyuan; Moller, Joshua; Quevillon, Michael J; Rahimi, Mohammad; Ramezani-Dakhel, Hadi; Rathee, Vikramjit S; Reid, Daniel R; Sevgen, Emre; Thapar, Vikram; Webb, Michael A; Whitmer, Jonathan K; de Pablo, Juan J

2018-01-28

Molecular simulation has emerged as an essential tool for modern-day research, but obtaining proper results and making reliable conclusions from simulations requires adequate sampling of the system under consideration. To this end, a variety of methods exist in the literature that can enhance sampling considerably, and increasingly sophisticated, effective algorithms continue to be developed at a rapid pace. Implementation of these techniques, however, can be challenging for experts and non-experts alike. There is a clear need for software that provides rapid, reliable, and easy access to a wide range of advanced sampling methods and that facilitates implementation of new techniques as they emerge. Here we present SSAGES, a publicly available Software Suite for Advanced General Ensemble Simulations designed to interface with multiple widely used molecular dynamics simulations packages. SSAGES allows facile application of a variety of enhanced sampling techniques-including adaptive biasing force, string methods, and forward flux sampling-that extract meaningful free energy and transition path data from all-atom and coarse-grained simulations. A noteworthy feature of SSAGES is a user-friendly framework that facilitates further development and implementation of new methods and collective variables. In this work, the use of SSAGES is illustrated in the context of simple representative applications involving distinct methods and different collective variables that are available in the current release of the suite. The code may be found at: https://github.com/MICCoM/SSAGES-public.
Coupled numerical approach combining finite volume and lattice Boltzmann methods for multi-scale multi-physicochemical processes

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

Chen, Li; He, Ya-Ling; Kang, Qinjun

2013-12-15

A coupled (hybrid) simulation strategy spatially combining the finite volume method (FVM) and the lattice Boltzmann method (LBM), called CFVLBM, is developed to simulate coupled multi-scale multi-physicochemical processes. In the CFVLBM, computational domain of multi-scale problems is divided into two sub-domains, i.e., an open, free fluid region and a region filled with porous materials. The FVM and LBM are used for these two regions, respectively, with information exchanged at the interface between the two sub-domains. A general reconstruction operator (RO) is proposed to derive the distribution functions in the LBM from the corresponding macro scalar, the governing equation of whichmore » obeys the convection–diffusion equation. The CFVLBM and the RO are validated in several typical physicochemical problems and then are applied to simulate complex multi-scale coupled fluid flow, heat transfer, mass transport, and chemical reaction in a wall-coated micro reactor. The maximum ratio of the grid size between the FVM and LBM regions is explored and discussed. -- Highlights: •A coupled simulation strategy for simulating multi-scale phenomena is developed. •Finite volume method and lattice Boltzmann method are coupled. •A reconstruction operator is derived to transfer information at the sub-domains interface. •Coupled multi-scale multiple physicochemical processes in micro reactor are simulated. •Techniques to save computational resources and improve the efficiency are discussed.« less
SSAGES: Software Suite for Advanced General Ensemble Simulations

NASA Astrophysics Data System (ADS)

Sidky, Hythem; Colón, Yamil J.; Helfferich, Julian; Sikora, Benjamin J.; Bezik, Cody; Chu, Weiwei; Giberti, Federico; Guo, Ashley Z.; Jiang, Xikai; Lequieu, Joshua; Li, Jiyuan; Moller, Joshua; Quevillon, Michael J.; Rahimi, Mohammad; Ramezani-Dakhel, Hadi; Rathee, Vikramjit S.; Reid, Daniel R.; Sevgen, Emre; Thapar, Vikram; Webb, Michael A.; Whitmer, Jonathan K.; de Pablo, Juan J.

2018-01-01

Molecular simulation has emerged as an essential tool for modern-day research, but obtaining proper results and making reliable conclusions from simulations requires adequate sampling of the system under consideration. To this end, a variety of methods exist in the literature that can enhance sampling considerably, and increasingly sophisticated, effective algorithms continue to be developed at a rapid pace. Implementation of these techniques, however, can be challenging for experts and non-experts alike. There is a clear need for software that provides rapid, reliable, and easy access to a wide range of advanced sampling methods and that facilitates implementation of new techniques as they emerge. Here we present SSAGES, a publicly available Software Suite for Advanced General Ensemble Simulations designed to interface with multiple widely used molecular dynamics simulations packages. SSAGES allows facile application of a variety of enhanced sampling techniques—including adaptive biasing force, string methods, and forward flux sampling—that extract meaningful free energy and transition path data from all-atom and coarse-grained simulations. A noteworthy feature of SSAGES is a user-friendly framework that facilitates further development and implementation of new methods and collective variables. In this work, the use of SSAGES is illustrated in the context of simple representative applications involving distinct methods and different collective variables that are available in the current release of the suite. The code may be found at: https://github.com/MICCoM/SSAGES-public.
Quantum Fragment Based ab Initio Molecular Dynamics for Proteins.

PubMed

Liu, Jinfeng; Zhu, Tong; Wang, Xianwei; He, Xiao; Zhang, John Z H

2015-12-08

Developing ab initio molecular dynamics (AIMD) methods for practical application in protein dynamics is of significant interest. Due to the large size of biomolecules, applying standard quantum chemical methods to compute energies for dynamic simulation is computationally prohibitive. In this work, a fragment based ab initio molecular dynamics approach is presented for practical application in protein dynamics study. In this approach, the energy and forces of the protein are calculated by a recently developed electrostatically embedded generalized molecular fractionation with conjugate caps (EE-GMFCC) method. For simulation in explicit solvent, mechanical embedding is introduced to treat protein interaction with explicit water molecules. This AIMD approach has been applied to MD simulations of a small benchmark protein Trpcage (with 20 residues and 304 atoms) in both the gas phase and in solution. Comparison to the simulation result using the AMBER force field shows that the AIMD gives a more stable protein structure in the simulation, indicating that quantum chemical energy is more reliable. Importantly, the present fragment-based AIMD simulation captures quantum effects including electrostatic polarization and charge transfer that are missing in standard classical MD simulations. The current approach is linear-scaling, trivially parallel, and applicable to performing the AIMD simulation of proteins with a large size.
Following the Ions through a Mass Spectrometer with Atmospheric Pressure Interface: Simulation of Complete Ion Trajectories from Ion Source to Mass Analyzer.

PubMed

Zhou, Xiaoyu; Ouyang, Zheng

2016-07-19

Ion trajectory simulation is an important and useful tool in instrumentation development for mass spectrometry. Accurate simulation of the ion motion through the mass spectrometer with atmospheric pressure ionization source has been extremely challenging, due to the complexity in gas hydrodynamic flow field across a wide pressure range as well as the computational burden. In this study, we developed a method of generating the gas flow field for an entire mass spectrometer with an atmospheric pressure interface. In combination with the electric force, for the first time simulation of ion trajectories from an atmospheric pressure ion source to a mass analyzer in vacuum has been enabled. A stage-by-stage ion repopulation method has also been implemented for the simulation, which helped to avoid an intolerable computational burden for simulations at high pressure regions while it allowed statistically meaningful results obtained for the mass analyzer. It has been demonstrated to be suitable to identify a joint point for combining the high and low pressure fields solved individually. Experimental characterization has also been done to validate the new method for simulation. Good agreement was obtained between simulated and experimental results for ion transfer though an atmospheric pressure interface with a curtain gas.
A simple, inexpensive, and field-relevant microcosm tidal simulator for use in marsh macrophyte studies1

PubMed Central

MacTavish, Rachel M.; Cohen, Risa A.

2014-01-01

• Premise of the study: A microcosm unit with tidal simulation was developed to address the challenge of maintaining ecologically relevant tidal regimes while performing controlled greenhouse experiments on smooth cordgrass, Spartina alterniflora. • Methods and Results: We designed a simple, inexpensive, easily replicated microcosm unit with tidal simulation and tested whether S. alterniflora growth in microcosms with tidal simulation was similar to that of tidally influenced plants in the field on Sapelo Island, Georgia. After three months of exposure to either natural or simulated tidal treatment, plants in microcosms receiving tidal simulation had similar stem density, height, and above- and belowground biomass to plants in field plots. • Conclusions: The tidal simulator developed may provide an inexpensive, effective method for conducting studies on S. alterniflora and other tidally influenced plants in controlled settings to be used not only to complement field studies, but also in locations without coastal access. PMID:25383265
Composite load spectra for select space propulsion structural components

NASA Technical Reports Server (NTRS)

Newell, J. F.; Kurth, R. E.; Ho, H.

1991-01-01

The objective of this program is to develop generic load models with multiple levels of progressive sophistication to simulate the composite (combined) load spectra that are induced in space propulsion system components, representative of Space Shuttle Main Engines (SSME), such as transfer ducts, turbine blades, and liquid oxygen posts and system ducting. The first approach will consist of using state of the art probabilistic methods to describe the individual loading conditions and combinations of these loading conditions to synthesize the composite load spectra simulation. The second approach will consist of developing coupled models for composite load spectra simulation which combine the deterministic models for composite load dynamic, acoustic, high pressure, and high rotational speed, etc., load simulation using statistically varying coefficients. These coefficients will then be determined using advanced probabilistic simulation methods with and without strategically selected experimental data.
The SCEC Broadband Platform: Open-Source Software for Strong Ground Motion Simulation and Validation

NASA Astrophysics Data System (ADS)

Goulet, C.; Silva, F.; Maechling, P. J.; Callaghan, S.; Jordan, T. H.

2015-12-01

The Southern California Earthquake Center (SCEC) Broadband Platform (BBP) is a carefully integrated collection of open-source scientific software programs that can simulate broadband (0-100Hz) ground motions for earthquakes at regional scales. The BBP scientific software modules implement kinematic rupture generation, low and high-frequency seismogram synthesis using wave propagation through 1D layered velocity structures, seismogram ground motion amplitude calculations, and goodness of fit measurements. These modules are integrated into a software system that provides user-defined, repeatable, calculation of ground motion seismograms, using multiple alternative ground motion simulation methods, and software utilities that can generate plots, charts, and maps. The BBP has been developed over the last five years in a collaborative scientific, engineering, and software development project involving geoscientists, earthquake engineers, graduate students, and SCEC scientific software developers. The BBP can run earthquake rupture and wave propagation modeling software to simulate ground motions for well-observed historical earthquakes and to quantify how well the simulated broadband seismograms match the observed seismograms. The BBP can also run simulations for hypothetical earthquakes. In this case, users input an earthquake location and magnitude description, a list of station locations, and a 1D velocity model for the region of interest, and the BBP software then calculates ground motions for the specified stations. The SCEC BBP software released in 2015 can be compiled and run on recent Linux systems with GNU compilers. It includes 5 simulation methods, 7 simulation regions covering California, Japan, and Eastern North America, the ability to compare simulation results against GMPEs, updated ground motion simulation methods, and a simplified command line user interface.
A cis-regulatory logic simulator.

PubMed

Zeigler, Robert D; Gertz, Jason; Cohen, Barak A

2007-07-27

A major goal of computational studies of gene regulation is to accurately predict the expression of genes based on the cis-regulatory content of their promoters. The development of computational methods to decode the interactions among cis-regulatory elements has been slow, in part, because it is difficult to know, without extensive experimental validation, whether a particular method identifies the correct cis-regulatory interactions that underlie a given set of expression data. There is an urgent need for test expression data in which the interactions among cis-regulatory sites that produce the data are known. The ability to rapidly generate such data sets would facilitate the development and comparison of computational methods that predict gene expression patterns from promoter sequence. We developed a gene expression simulator which generates expression data using user-defined interactions between cis-regulatory sites. The simulator can incorporate additive, cooperative, competitive, and synergistic interactions between regulatory elements. Constraints on the spacing, distance, and orientation of regulatory elements and their interactions may also be defined and Gaussian noise can be added to the expression values. The simulator allows for a data transformation that simulates the sigmoid shape of expression levels from real promoters. We found good agreement between sets of simulated promoters and predicted regulatory modules from real expression data. We present several data sets that may be useful for testing new methodologies for predicting gene expression from promoter sequence. We developed a flexible gene expression simulator that rapidly generates large numbers of simulated promoters and their corresponding transcriptional output based on specified interactions between cis-regulatory sites. When appropriate rule sets are used, the data generated by our simulator faithfully reproduces experimentally derived data sets. We anticipate that using simulated gene expression data sets will facilitate the direct comparison of computational strategies to predict gene expression from promoter sequence. The source code is available online and as additional material. The test sets are available as additional material.
Methods of sound simulation and applications in flight simulators

NASA Technical Reports Server (NTRS)

Gaertner, K. P.

1980-01-01

An overview of methods for electronically synthesizing sounds is presented. A given amount of hardware and computer capacity places an upper limit on the degree and fidelity of realism of sound simulation which is attainable. Good sound realism for aircraft simulators can be especially expensive because of the complexity of flight sounds and their changing patterns through time. Nevertheless, the flight simulator developed at the Research Institute for Human Engineering, West Germany, shows that it is possible to design an inexpensive sound simulator with the required acoustic properties using analog computer elements. The characteristics of the sub-sound elements produced by this sound simulator for take-off, cruise and approach are discussed.
Pilot-in-the-Loop CFD Method Development

DTIC Science & Technology

2017-04-20

the methods on the NAVAIR Manned Flight Simulator. Activities this period During this report period, we implemented the CRAFT CFD code on the...Penn State VLRCROE Flight simulator and performed the first Pilot-in-the-Loop PILCFD tests at Penn State using the COCOA5 clusters. The initial tests...integration of the flight simulator and Penn State computing infrastructure. Initial tests showed slower performance than real-time (3x slower than real
Quantitative analysis of image quality for acceptance and commissioning of an MRI simulator with a semiautomatic method.

PubMed

Chen, Xinyuan; Dai, Jianrong

2018-05-01

Magnetic Resonance Imaging (MRI) simulation differs from diagnostic MRI in purpose, technical requirements, and implementation. We propose a semiautomatic method for image acceptance and commissioning for the scanner, the radiofrequency (RF) coils, and pulse sequences for an MRI simulator. The ACR MRI accreditation large phantom was used for image quality analysis with seven parameters. Standard ACR sequences with a split head coil were adopted to examine the scanner's basic performance. The performance of simulation RF coils were measured and compared using the standard sequence with different clinical diagnostic coils. We used simulation sequences with simulation coils to test the quality of image and advanced performance of the scanner. Codes and procedures were developed for semiautomatic image quality analysis. When using standard ACR sequences with a split head coil, image quality passed all ACR recommended criteria. The image intensity uniformity with a simulation RF coil decreased about 34% compared with the eight-channel diagnostic head coil, while the other six image quality parameters were acceptable. Those two image quality parameters could be improved to more than 85% by built-in intensity calibration methods. In the simulation sequences test, the contrast resolution was sensitive to the FOV and matrix settings. The geometric distortion of simulation sequences such as T1-weighted and T2-weighted images was well-controlled in the isocenter and 10 cm off-center within a range of ±1% (2 mm). We developed a semiautomatic image quality analysis method for quantitative evaluation of images and commissioning of an MRI simulator. The baseline performances of simulation RF coils and pulse sequences have been established for routine QA. © 2018 The Authors. Journal of Applied Clinical Medical Physics published by Wiley Periodicals, Inc. on behalf of American Association of Physicists in Medicine.
Quantitative PET Imaging in Drug Development: Estimation of Target Occupancy.

PubMed

Naganawa, Mika; Gallezot, Jean-Dominique; Rossano, Samantha; Carson, Richard E

2017-12-11

Positron emission tomography, an imaging tool using radiolabeled tracers in humans and preclinical species, has been widely used in recent years in drug development, particularly in the central nervous system. One important goal of PET in drug development is assessing the occupancy of various molecular targets (e.g., receptors, transporters, enzymes) by exogenous drugs. The current linear mathematical approaches used to determine occupancy using PET imaging experiments are presented. These algorithms use results from multiple regions with different target content in two scans, a baseline (pre-drug) scan and a post-drug scan. New mathematical estimation approaches to determine target occupancy, using maximum likelihood, are presented. A major challenge in these methods is the proper definition of the covariance matrix of the regional binding measures, accounting for different variance of the individual regional measures and their nonzero covariance, factors that have been ignored by conventional methods. The novel methods are compared to standard methods using simulation and real human occupancy data. The simulation data showed the expected reduction in variance and bias using the proper maximum likelihood methods, when the assumptions of the estimation method matched those in simulation. Between-method differences for data from human occupancy studies were less obvious, in part due to small dataset sizes. These maximum likelihood methods form the basis for development of improved PET covariance models, in order to minimize bias and variance in PET occupancy studies.

A high precision extrapolation method in multiphase-field model for simulating dendrite growth

NASA Astrophysics Data System (ADS)

Yang, Cong; Xu, Qingyan; Liu, Baicheng

2018-05-01

The phase-field method coupling with thermodynamic data has become a trend for predicting the microstructure formation in technical alloys. Nevertheless, the frequent access to thermodynamic database and calculation of local equilibrium conditions can be time intensive. The extrapolation methods, which are derived based on Taylor expansion, can provide approximation results with a high computational efficiency, and have been proven successful in applications. This paper presents a high precision second order extrapolation method for calculating the driving force in phase transformation. To obtain the phase compositions, different methods in solving the quasi-equilibrium condition are tested, and the M-slope approach is chosen for its best accuracy. The developed second order extrapolation method along with the M-slope approach and the first order extrapolation method are applied to simulate dendrite growth in a Ni-Al-Cr ternary alloy. The results of the extrapolation methods are compared with the exact solution with respect to the composition profile and dendrite tip position, which demonstrate the high precision and efficiency of the newly developed algorithm. To accelerate the phase-field and extrapolation computation, the graphic processing unit (GPU) based parallel computing scheme is developed. The application to large-scale simulation of multi-dendrite growth in an isothermal cross-section has demonstrated the ability of the developed GPU-accelerated second order extrapolation approach for multiphase-field model.
Resolved-particle simulation by the Physalis method: Enhancements and new capabilities

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

Sierakowski, Adam J., E-mail: sierakowski@jhu.edu; Prosperetti, Andrea; Faculty of Science and Technology and J.M. Burgers Centre for Fluid Dynamics, University of Twente, P.O. Box 217, 7500 AE Enschede

2016-03-15

We present enhancements and new capabilities of the Physalis method for simulating disperse multiphase flows using particle-resolved simulation. The current work enhances the previous method by incorporating a new type of pressure-Poisson solver that couples with a new Physalis particle pressure boundary condition scheme and a new particle interior treatment to significantly improve overall numerical efficiency. Further, we implement a more efficient method of calculating the Physalis scalar products and incorporate short-range particle interaction models. We provide validation and benchmarking for the Physalis method against experiments of a sedimenting particle and of normal wall collisions. We conclude with an illustrativemore » simulation of 2048 particles sedimenting in a duct. In the appendix, we present a complete and self-consistent description of the analytical development and numerical methods.« less
A low noise discrete velocity method for the Boltzmann equation with quantized rotational and vibrational energy

NASA Astrophysics Data System (ADS)

Clarke, Peter; Varghese, Philip; Goldstein, David

2018-01-01

A discrete velocity method is developed for gas mixtures of diatomic molecules with both rotational and vibrational energy states. A full quantized model is described, and rotation-translation and vibration-translation energy exchanges are simulated using a Larsen-Borgnakke exchange model. Elastic and inelastic molecular interactions are modeled during every simulated collision to help produce smooth internal energy distributions. The method is verified by comparing simulations of homogeneous relaxation by our discrete velocity method to numerical solutions of the Jeans and Landau-Teller equations, and to direct simulation Monte Carlo. We compute the structure of a 1D shock using this method, and determine how the rotational energy distribution varies with spatial location in the shock and with position in velocity space.
Constant pressure and temperature discrete-time Langevin molecular dynamics

NASA Astrophysics Data System (ADS)

Grønbech-Jensen, Niels; Farago, Oded

2014-11-01

We present a new and improved method for simultaneous control of temperature and pressure in molecular dynamics simulations with periodic boundary conditions. The thermostat-barostat equations are built on our previously developed stochastic thermostat, which has been shown to provide correct statistical configurational sampling for any time step that yields stable trajectories. Here, we extend the method and develop a set of discrete-time equations of motion for both particle dynamics and system volume in order to seek pressure control that is insensitive to the choice of the numerical time step. The resulting method is simple, practical, and efficient. The method is demonstrated through direct numerical simulations of two characteristic model systems—a one-dimensional particle chain for which exact statistical results can be obtained and used as benchmarks, and a three-dimensional system of Lennard-Jones interacting particles simulated in both solid and liquid phases. The results, which are compared against the method of Kolb and Dünweg [J. Chem. Phys. 111, 4453 (1999)], show that the new method behaves according to the objective, namely that acquired statistical averages and fluctuations of configurational measures are accurate and robust against the chosen time step applied to the simulation.
Hybrid Eulerian and Lagrangian Simulation of Steep and Breaking Waves and Surface Fluxes in High Winds

DTIC Science & Technology

2010-09-30

simulating violent free - surface flows , and show the importance of wave breaking in energy transport...using Eulerian simulation . 3 IMPACT/APPLICATION This project aims at developing an advanced simulation tool for multi-fluids free - surface flows that...several Eulerian and Lagrangian methods for free - surface turbulence and wave simulation . The WIND–SNOW is used to simulate 1 Report
Numerical simulation of groundwater flow in strongly anisotropic aquifers using multiple-point flux approximation method

NASA Astrophysics Data System (ADS)

Lin, S. T.; Liou, T. S.

2017-12-01

Numerical simulation of groundwater flow in anisotropic aquifers usually suffers from the lack of accuracy of calculating groundwater flux across grid blocks. Conventional two-point flux approximation (TPFA) can only obtain the flux normal to the grid interface but completely neglects the one parallel to it. Furthermore, the hydraulic gradient in a grid block estimated from TPFA can only poorly represent the hydraulic condition near the intersection of grid blocks. These disadvantages are further exacerbated when the principal axes of hydraulic conductivity, global coordinate system, and grid boundary are not parallel to one another. In order to refine the estimation the in-grid hydraulic gradient, several multiple-point flux approximation (MPFA) methods have been developed for two-dimensional groundwater flow simulations. For example, the MPFA-O method uses the hydraulic head at the junction node as an auxiliary variable which is then eliminated using the head and flux continuity conditions. In this study, a three-dimensional MPFA method will be developed for numerical simulation of groundwater flow in three-dimensional and strongly anisotropic aquifers. This new MPFA method first discretizes the simulation domain into hexahedrons. Each hexahedron is further decomposed into a certain number of tetrahedrons. The 2D MPFA-O method is then extended to these tetrahedrons, using the unknown head at the intersection of hexahedrons as an auxiliary variable along with the head and flux continuity conditions to solve for the head at the center of each hexahedron. Numerical simulations using this new MPFA method have been successfully compared with those obtained from a modified version of TOUGH2.
Design and Implementation of a Simulation-Based Learning System for International Trade

ERIC Educational Resources Information Center

Luo, Guo-Heng; Liu, Eric Zhi-Feng; Kuo, Hung-Wei; Yuan, Shyan-Ming

2014-01-01

In the traditional instructional method used in international trade, teachers provide knowledge to learners by lecturing using slides and setting assignments; however, these methods merely deliver international trade knowledge rather than facilitating student development of relevant skills. To solve these problems, we proposed a simulation-based…
Sampling enhancement for the quantum mechanical potential based molecular dynamics simulations: a general algorithm and its extension for free energy calculation on rugged energy surface.

PubMed

Li, Hongzhi; Yang, Wei

2007-03-21

An approach is developed in the replica exchange framework to enhance conformational sampling for the quantum mechanical (QM) potential based molecular dynamics simulations. Importantly, with our enhanced sampling treatment, a decent convergence for electronic structure self-consistent-field calculation is robustly guaranteed, which is made possible in our replica exchange design by avoiding direct structure exchanges between the QM-related replicas and the activated (scaled by low scaling parameters or treated with high "effective temperatures") molecular mechanical (MM) replicas. Although the present approach represents one of the early efforts in the enhanced sampling developments specifically for quantum mechanical potentials, the QM-based simulations treated with the present technique can possess the similar sampling efficiency to the MM based simulations treated with the Hamiltonian replica exchange method (HREM). In the present paper, by combining this sampling method with one of our recent developments (the dual-topology alchemical HREM approach), we also introduce a method for the sampling enhanced QM-based free energy calculations.
Genomic prediction in animals and plants: simulation of data, validation, reporting, and benchmarking.

PubMed

Daetwyler, Hans D; Calus, Mario P L; Pong-Wong, Ricardo; de Los Campos, Gustavo; Hickey, John M

2013-02-01

The genomic prediction of phenotypes and breeding values in animals and plants has developed rapidly into its own research field. Results of genomic prediction studies are often difficult to compare because data simulation varies, real or simulated data are not fully described, and not all relevant results are reported. In addition, some new methods have been compared only in limited genetic architectures, leading to potentially misleading conclusions. In this article we review simulation procedures, discuss validation and reporting of results, and apply benchmark procedures for a variety of genomic prediction methods in simulated and real example data. Plant and animal breeding programs are being transformed by the use of genomic data, which are becoming widely available and cost-effective to predict genetic merit. A large number of genomic prediction studies have been published using both simulated and real data. The relative novelty of this area of research has made the development of scientific conventions difficult with regard to description of the real data, simulation of genomes, validation and reporting of results, and forward in time methods. In this review article we discuss the generation of simulated genotype and phenotype data, using approaches such as the coalescent and forward in time simulation. We outline ways to validate simulated data and genomic prediction results, including cross-validation. The accuracy and bias of genomic prediction are highlighted as performance indicators that should be reported. We suggest that a measure of relatedness between the reference and validation individuals be reported, as its impact on the accuracy of genomic prediction is substantial. A large number of methods were compared in example simulated and real (pine and wheat) data sets, all of which are publicly available. In our limited simulations, most methods performed similarly in traits with a large number of quantitative trait loci (QTL), whereas in traits with fewer QTL variable selection did have some advantages. In the real data sets examined here all methods had very similar accuracies. We conclude that no single method can serve as a benchmark for genomic prediction. We recommend comparing accuracy and bias of new methods to results from genomic best linear prediction and a variable selection approach (e.g., BayesB), because, together, these methods are appropriate for a range of genetic architectures. An accompanying article in this issue provides a comprehensive review of genomic prediction methods and discusses a selection of topics related to application of genomic prediction in plants and animals.
Genomic Prediction in Animals and Plants: Simulation of Data, Validation, Reporting, and Benchmarking

PubMed Central

Daetwyler, Hans D.; Calus, Mario P. L.; Pong-Wong, Ricardo; de los Campos, Gustavo; Hickey, John M.

2013-01-01

The genomic prediction of phenotypes and breeding values in animals and plants has developed rapidly into its own research field. Results of genomic prediction studies are often difficult to compare because data simulation varies, real or simulated data are not fully described, and not all relevant results are reported. In addition, some new methods have been compared only in limited genetic architectures, leading to potentially misleading conclusions. In this article we review simulation procedures, discuss validation and reporting of results, and apply benchmark procedures for a variety of genomic prediction methods in simulated and real example data. Plant and animal breeding programs are being transformed by the use of genomic data, which are becoming widely available and cost-effective to predict genetic merit. A large number of genomic prediction studies have been published using both simulated and real data. The relative novelty of this area of research has made the development of scientific conventions difficult with regard to description of the real data, simulation of genomes, validation and reporting of results, and forward in time methods. In this review article we discuss the generation of simulated genotype and phenotype data, using approaches such as the coalescent and forward in time simulation. We outline ways to validate simulated data and genomic prediction results, including cross-validation. The accuracy and bias of genomic prediction are highlighted as performance indicators that should be reported. We suggest that a measure of relatedness between the reference and validation individuals be reported, as its impact on the accuracy of genomic prediction is substantial. A large number of methods were compared in example simulated and real (pine and wheat) data sets, all of which are publicly available. In our limited simulations, most methods performed similarly in traits with a large number of quantitative trait loci (QTL), whereas in traits with fewer QTL variable selection did have some advantages. In the real data sets examined here all methods had very similar accuracies. We conclude that no single method can serve as a benchmark for genomic prediction. We recommend comparing accuracy and bias of new methods to results from genomic best linear prediction and a variable selection approach (e.g., BayesB), because, together, these methods are appropriate for a range of genetic architectures. An accompanying article in this issue provides a comprehensive review of genomic prediction methods and discusses a selection of topics related to application of genomic prediction in plants and animals. PMID:23222650
Development of Simulation Methods in the Gibbs Ensemble to Predict Polymer-Solvent Phase Equilibria

NASA Astrophysics Data System (ADS)

Gartner, Thomas; Epps, Thomas; Jayaraman, Arthi

Solvent vapor annealing (SVA) of polymer thin films is a promising method for post-deposition polymer film morphology control. The large number of important parameters relevant to SVA (polymer, solvent, and substrate chemistries, incoming film condition, annealing and solvent evaporation conditions) makes systematic experimental study of SVA a time-consuming endeavor, motivating the application of simulation and theory to the SVA system to provide both mechanistic insight and scans of this wide parameter space. However, to rigorously treat the phase equilibrium between polymer film and solvent vapor while still probing the dynamics of SVA, new simulation methods must be developed. In this presentation, we compare two methods to study polymer-solvent phase equilibrium-Gibbs Ensemble Molecular Dynamics (GEMD) and Hybrid Monte Carlo/Molecular Dynamics (Hybrid MC/MD). Liquid-vapor equilibrium results are presented for the Lennard Jones fluid and for coarse-grained polymer-solvent systems relevant to SVA. We found that the Hybrid MC/MD method is more stable and consistent than GEMD, but GEMD has significant advantages in computational efficiency. We propose that Hybrid MC/MD simulations be used for unfamiliar systems in certain choice conditions, followed by much faster GEMD simulations to map out the remainder of the phase window.
Computational structural mechanics for engine structures

NASA Technical Reports Server (NTRS)

Chamis, Christos C.

1988-01-01

The computational structural mechanics (CSM) program at Lewis encompasses the formulation and solution of structural mechanics problems and the development of integrated software systems to computationally simulate the performance, durability, and life of engine structures. It is structured to supplement, complement, and, whenever possible, replace costly experimental efforts. Specific objectives are to investigate unique advantages of parallel and multiprocessing for reformulating and solving structural mechanics and formulating and solving multidisciplinary mechanics and to develop integrated structural system computational simulators for predicting structural performance, evaluating newly developed methods, and identifying and prioritizing improved or missing methods.
Computational structural mechanics for engine structures

NASA Technical Reports Server (NTRS)

Chamis, Christos C.

1989-01-01

The computational structural mechanics (CSM) program at Lewis encompasses the formulation and solution of structural mechanics problems and the development of integrated software systems to computationally simulate the performance, durability, and life of engine structures. It is structured to supplement, complement, and, whenever possible, replace costly experimental efforts. Specific objectives are to investigate unique advantages of parallel and multiprocessing for reformulating and solving structural mechanics and formulating and solving multidisciplinary mechanics and to develop integrated structural system computational simulators for predicting structural performance, evaluating newly developed methods, and identifying and prioritizing improved or missing methods.
Shock simulations of a single-site coarse-grain RDX model using the dissipative particle dynamics method with reactivity

NASA Astrophysics Data System (ADS)

Sellers, Michael S.; Lísal, Martin; Schweigert, Igor; Larentzos, James P.; Brennan, John K.

2017-01-01

In discrete particle simulations, when an atomistic model is coarse-grained, a tradeoff is made: a boost in computational speed for a reduction in accuracy. The Dissipative Particle Dynamics (DPD) methods help to recover lost accuracy of the viscous and thermal properties, while giving back a relatively small amount of computational speed. Since its initial development for polymers, one of the most notable extensions of DPD has been the introduction of chemical reactivity, called DPD-RX. In 2007, Maillet, Soulard, and Stoltz introduced implicit chemical reactivity in DPD through the concept of particle reactors and simulated the decomposition of liquid nitromethane. We present an extended and generalized version of the DPD-RX method, and have applied it to solid hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX). Demonstration simulations of reacting RDX are performed under shock conditions using a recently developed single-site coarse-grain model and a reduced RDX decomposition mechanism. A description of the methods used to simulate RDX and its transition to hot product gases within DPD-RX is presented. Additionally, we discuss several examples of the effect of shock speed and microstructure on the corresponding material chemistry.
A regularized vortex-particle mesh method for large eddy simulation

NASA Astrophysics Data System (ADS)

Spietz, H. J.; Walther, J. H.; Hejlesen, M. M.

2017-11-01

We present recent developments of the remeshed vortex particle-mesh method for simulating incompressible fluid flow. The presented method relies on a parallel higher-order FFT based solver for the Poisson equation. Arbitrary high order is achieved through regularization of singular Green's function solutions to the Poisson equation and recently we have derived novel high order solutions for a mixture of open and periodic domains. With this approach the simulated variables may formally be viewed as the approximate solution to the filtered Navier Stokes equations, hence we use the method for Large Eddy Simulation by including a dynamic subfilter-scale model based on test-filters compatible with the aforementioned regularization functions. Further the subfilter-scale model uses Lagrangian averaging, which is a natural candidate in light of the Lagrangian nature of vortex particle methods. A multiresolution variation of the method is applied to simulate the benchmark problem of the flow past a square cylinder at Re = 22000 and the obtained results are compared to results from the literature.
Meaningful Use of Simulation as an Educational Method in Nursing Programs

ERIC Educational Resources Information Center

Thompson, Teri L.

2011-01-01

The purpose of this descriptive study was to examine the use of simulation technology within nursing programs leading to licensure as registered nurses. In preparation for this study the Use of Simulation Technology Inventory (USTI) was developed and based in the structure, processes, outcomes model and the current literature on simulation. The…
Goals, Success Factors, and Barriers for Simulation-Based Learning: A Qualitative Interview Study in Health Care

ERIC Educational Resources Information Center

Dieckmann, Peter; Friis, Susanne Molin; Lippert, Anne; Ostergaard, Doris

2012-01-01

Introduction: This study describes (a) process goals, (b) success factors, and (c) barriers for optimizing simulation-based learning environments within the simulation setting model developed by Dieckmann. Methods: Seven simulation educators of different experience levels were interviewed using the Critical Incident Technique. Results: (a) The…
Combined Monte Carlo and path-integral method for simulated library of time-resolved reflectance curves from layered tissue models

NASA Astrophysics Data System (ADS)

Wilson, Robert H.; Vishwanath, Karthik; Mycek, Mary-Ann

2009-02-01

Monte Carlo (MC) simulations are considered the "gold standard" for mathematical description of photon transport in tissue, but they can require large computation times. Therefore, it is important to develop simple and efficient methods for accelerating MC simulations, especially when a large "library" of related simulations is needed. A semi-analytical method involving MC simulations and a path-integral (PI) based scaling technique generated time-resolved reflectance curves from layered tissue models. First, a zero-absorption MC simulation was run for a tissue model with fixed scattering properties in each layer. Then, a closed-form expression for the average classical path of a photon in tissue was used to determine the percentage of time that the photon spent in each layer, to create a weighted Beer-Lambert factor to scale the time-resolved reflectance of the simulated zero-absorption tissue model. This method is a unique alternative to other scaling techniques in that it does not require the path length or number of collisions of each photon to be stored during the initial simulation. Effects of various layer thicknesses and absorption and scattering coefficients on the accuracy of the method will be discussed.
Intercomparison of 3D pore-scale flow and solute transport simulation methods

DOE PAGES

Mehmani, Yashar; Schoenherr, Martin; Pasquali, Andrea; ...

2015-09-28

Multiple numerical approaches have been developed to simulate porous media fluid flow and solute transport at the pore scale. These include 1) methods that explicitly model the three-dimensional geometry of pore spaces and 2) methods that conceptualize the pore space as a topologically consistent set of stylized pore bodies and pore throats. In previous work we validated a model of the first type, using computational fluid dynamics (CFD) codes employing a standard finite volume method (FVM), against magnetic resonance velocimetry (MRV) measurements of pore-scale velocities. Here we expand that validation to include additional models of the first type based onmore » the lattice Boltzmann method (LBM) and smoothed particle hydrodynamics (SPH), as well as a model of the second type, a pore-network model (PNM). The PNM approach used in the current study was recently improved and demonstrated to accurately simulate solute transport in a two-dimensional experiment. While the PNM approach is computationally much less demanding than direct numerical simulation methods, the effect of conceptualizing complex three-dimensional pore geometries on solute transport in the manner of PNMs has not been fully determined. We apply all four approaches (FVM-based CFD, LBM, SPH and PNM) to simulate pore-scale velocity distributions and (for capable codes) nonreactive solute transport, and intercompare the model results. Comparisons are drawn both in terms of macroscopic variables (e.g., permeability, solute breakthrough curves) and microscopic variables (e.g., local velocities and concentrations). Generally good agreement was achieved among the various approaches, but some differences were observed depending on the model context. The intercomparison work was challenging because of variable capabilities of the codes, and inspired some code enhancements to allow consistent comparison of flow and transport simulations across the full suite of methods. This paper provides support for confidence in a variety of pore-scale modeling methods and motivates further development and application of pore-scale simulation methods.« less
Intercomparison of 3D pore-scale flow and solute transport simulation methods

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

Yang, Xiaofan; Mehmani, Yashar; Perkins, William A.

2016-09-01

Multiple numerical approaches have been developed to simulate porous media fluid flow and solute transport at the pore scale. These include 1) methods that explicitly model the three-dimensional geometry of pore spaces and 2) methods that conceptualize the pore space as a topologically consistent set of stylized pore bodies and pore throats. In previous work we validated a model of the first type, using computational fluid dynamics (CFD) codes employing a standard finite volume method (FVM), against magnetic resonance velocimetry (MRV) measurements of pore-scale velocities. Here we expand that validation to include additional models of the first type based onmore » the lattice Boltzmann method (LBM) and smoothed particle hydrodynamics (SPH), as well as a model of the second type, a pore-network model (PNM). The PNM approach used in the current study was recently improved and demonstrated to accurately simulate solute transport in a two-dimensional experiment. While the PNM approach is computationally much less demanding than direct numerical simulation methods, the effect of conceptualizing complex three-dimensional pore geometries on solute transport in the manner of PNMs has not been fully determined. We apply all four approaches (FVM-based CFD, LBM, SPH and PNM) to simulate pore-scale velocity distributions and (for capable codes) nonreactive solute transport, and intercompare the model results. Comparisons are drawn both in terms of macroscopic variables (e.g., permeability, solute breakthrough curves) and microscopic variables (e.g., local velocities and concentrations). Generally good agreement was achieved among the various approaches, but some differences were observed depending on the model context. The intercomparison work was challenging because of variable capabilities of the codes, and inspired some code enhancements to allow consistent comparison of flow and transport simulations across the full suite of methods. This study provides support for confidence in a variety of pore-scale modeling methods and motivates further development and application of pore-scale simulation methods.« less

A finite-difference time-domain electromagnetic solver in a generalized coordinate system

NASA Astrophysics Data System (ADS)

Hochberg, Timothy Allen

A new, finite-difference, time-domain method for the simulation of full-wave electromagnetic wave propogation in complex structures is developed. This method is simple and flexible; it allows for the simulation of transient wave propogation in a large class of practical structures. Boundary conditions are implemented for perfect and imperfect electrically conducting boundaries, perfect magnetically conducting boundaries, and absorbing boundaries. The method is validated with the aid of several different types of test cases. Two types of coaxial cables with helical breaks are simulated and the results are discussed.
Nonholonomic Hamiltonian Method for Meso-macroscale Simulations of Reacting Shocks

NASA Astrophysics Data System (ADS)

Fahrenthold, Eric; Lee, Sangyup

2015-06-01

The seamless integration of macroscale, mesoscale, and molecular scale models of reacting shock physics has been hindered by dramatic differences in the model formulation techniques normally used at different scales. In recent research the authors have developed the first unified discrete Hamiltonian approach to multiscale simulation of reacting shock physics. Unlike previous work, the formulation employs reacting themomechanical Hamiltonian formulations at all scales, including the continuum. Unlike previous work, the formulation employs a nonholonomic modeling approach to systematically couple the models developed at all scales. Example applications of the method show meso-macroscale shock to detonation simulations in nitromethane and RDX. Research supported by the Defense Threat Reduction Agency.
Development and application of a local linearization algorithm for the integration of quaternion rate equations in real-time flight simulation problems

NASA Technical Reports Server (NTRS)

Barker, L. E., Jr.; Bowles, R. L.; Williams, L. H.

1973-01-01

High angular rates encountered in real-time flight simulation problems may require a more stable and accurate integration method than the classical methods normally used. A study was made to develop a general local linearization procedure of integrating dynamic system equations when using a digital computer in real-time. The procedure is specifically applied to the integration of the quaternion rate equations. For this application, results are compared to a classical second-order method. The local linearization approach is shown to have desirable stability characteristics and gives significant improvement in accuracy over the classical second-order integration methods.
Evaluation of Computer Simulations for Teaching Apparel Merchandising Concepts.

ERIC Educational Resources Information Center

Jolly, Laura D.; Sisler, Grovalynn

1988-01-01

The study developed and evaluated computer simulations for teaching apparel merchandising concepts. Evaluation results indicated that teaching method (computer simulation versus case study) does not significantly affect cognitive learning. Student attitudes varied, however, according to topic (profitable merchandising analysis versus retailing…
Validating Human Performance Models of the Future Orion Crew Exploration Vehicle

NASA Technical Reports Server (NTRS)

Wong, Douglas T.; Walters, Brett; Fairey, Lisa

2010-01-01

NASA's Orion Crew Exploration Vehicle (CEV) will provide transportation for crew and cargo to and from destinations in support of the Constellation Architecture Design Reference Missions. Discrete Event Simulation (DES) is one of the design methods NASA employs for crew performance of the CEV. During the early development of the CEV, NASA and its prime Orion contractor Lockheed Martin (LM) strived to seek an effective low-cost method for developing and validating human performance DES models. This paper focuses on the method developed while creating a DES model for the CEV Rendezvous, Proximity Operations, and Docking (RPOD) task to the International Space Station. Our approach to validation was to attack the problem from several fronts. First, we began the development of the model early in the CEV design stage. Second, we adhered strictly to M&S development standards. Third, we involved the stakeholders, NASA astronauts, subject matter experts, and NASA's modeling and simulation development community throughout. Fourth, we applied standard and easy-to-conduct methods to ensure the model's accuracy. Lastly, we reviewed the data from an earlier human-in-the-loop RPOD simulation that had different objectives, which provided us an additional means to estimate the model's confidence level. The results revealed that a majority of the DES model was a reasonable representation of the current CEV design.
Development and Validation of Different Ultraviolet-Spectrophotometric Methods for the Estimation of Besifloxacin in Different Simulated Body Fluids.

PubMed

Singh, C L; Singh, A; Kumar, S; Kumar, M; Sharma, P K; Majumdar, D K

2015-01-01

In the present study a simple, accurate, precise, economical and specific UV-spectrophotometric method for estimation of besifloxacin in bulk and in different pharmaceutical formulation has been developed. The drug shows maximum λmax289 nm in distilled water, simulated tears and phosphate buffer saline. The linearity range of developed methods were in the range of 3-30 μg/ml of drug with a correlation coefficient (r(2)) 0.9992, 0.9989 and 0.9984 with respect to distilled water, simulated tears and phosphate buffer saline, respectively. Reproducibility by repeating methods as %RSD were found to be less than 2%. The limit of detection in different media was found to be 0.62, 0.72 and 0.88 μg/ml, respectively. The limit of quantification was found to be 1.88, 2.10, 2.60 μg/ml, respectively. The proposed method was validated statically according to International Conference on Harmonization guidelines with respect to specificity, linearity, range, accuracy, precision and robustness. The proposed methods of validation were found to be accurate and highly specific for the estimation of besifloxacin in different pharmaceutical formulations.
Unfitted Two-Phase Flow Simulations in Pore-Geometries with Accurate

NASA Astrophysics Data System (ADS)

Heimann, Felix; Engwer, Christian; Ippisch, Olaf; Bastian, Peter

2013-04-01

The development of better macro scale models for multi-phase flow in porous media is still impeded by the lack of suitable methods for the simulation of such flow regimes on the pore scale. The highly complicated geometry of natural porous media imposes requirements with regard to stability and computational efficiency which current numerical methods fail to meet. Therefore, current simulation environments are still unable to provide a thorough understanding of porous media in multi-phase regimes and still fail to reproduce well known effects like hysteresis or the more peculiar dynamics of the capillary fringe with satisfying accuracy. Although flow simulations in pore geometries were initially the domain of Lattice-Boltzmann and other particle methods, the development of Galerkin methods for such applications is important as they complement the range of feasible flow and parameter regimes. In the recent past, it has been shown that unfitted Galerkin methods can be applied efficiently to topologically demanding geometries. However, in the context of two-phase flows, the interface of the two immiscible fluids effectively separates the domain in two sub-domains. The exact representation of such setups with multiple independent and time depending geometries exceeds the functionality of common unfitted methods. We present a new approach to pore scale simulations with an unfitted discontinuous Galerkin (UDG) method. Utilizing a recursive sub-triangulation algorithm, we extent the UDG method to setups with multiple independent geometries. This approach allows an accurate representation of the moving contact line and the interface conditions, i.e. the pressure jump across the interface. Example simulations in two and three dimensions illustrate and verify the stability and accuracy of this approach.
Modeling of carbon dioxide condensation in the high pressure flows using the statistical BGK approach

NASA Astrophysics Data System (ADS)

Kumar, Rakesh; Li, Zheng; Levin, Deborah A.

2011-05-01

In this work, we propose a new heat accommodation model to simulate freely expanding homogeneous condensation flows of gaseous carbon dioxide using a new approach, the statistical Bhatnagar-Gross-Krook method. The motivation for the present work comes from the earlier work of Li et al. [J. Phys. Chem. 114, 5276 (2010)] in which condensation models were proposed and used in the direct simulation Monte Carlo method to simulate the flow of carbon dioxide from supersonic expansions of small nozzles into near-vacuum conditions. Simulations conducted for stagnation pressures of one and three bar were compared with the measurements of gas and cluster number densities, cluster size, and carbon dioxide rotational temperature obtained by Ramos et al. [Phys. Rev. A 72, 3204 (2005)]. Due to the high computational cost of direct simulation Monte Carlo method, comparison between simulations and data could only be performed for these stagnation pressures, with good agreement obtained beyond the condensation onset point, in the farfield. As the stagnation pressure increases, the degree of condensation also increases; therefore, to improve the modeling of condensation onset, one must be able to simulate higher stagnation pressures. In simulations of an expanding flow of argon through a nozzle, Kumar et al. [AIAA J. 48, 1531 (2010)] found that the statistical Bhatnagar-Gross-Krook method provides the same accuracy as direct simulation Monte Carlo method, but, at one half of the computational cost. In this work, the statistical Bhatnagar-Gross-Krook method was modified to account for internal degrees of freedom for multi-species polyatomic gases. With the computational approach in hand, we developed and tested a new heat accommodation model for a polyatomic system to properly account for the heat release of condensation. We then developed condensation models in the framework of the statistical Bhatnagar-Gross-Krook method. Simulations were found to agree well with the experiment for all stagnation pressure cases (1-5 bar), validating the accuracy of the Bhatnagar-Gross-Krook based condensation model in capturing the physics of condensation.
A Method for Functional Task Alignment Analysis of an Arthrocentesis Simulator.

PubMed

Adams, Reid A; Gilbert, Gregory E; Buckley, Lisa A; Nino Fong, Rodolfo; Fuentealba, I Carmen; Little, Erika L

2018-05-16

During simulation-based education, simulators are subjected to procedures composed of a variety of tasks and processes. Simulators should functionally represent a patient in response to the physical action of these tasks. The aim of this work was to describe a method for determining whether a simulator does or does not have sufficient functional task alignment (FTA) to be used in a simulation. Potential performance checklist items were gathered from published arthrocentesis guidelines and aggregated into a performance checklist using Lawshe's method. An expert panel used this performance checklist and an FTA analysis questionnaire to evaluate a simulator's ability to respond to the physical actions required by the performance checklist. Thirteen items, from a pool of 39, were included on the performance checklist. Experts had mixed reviews of the simulator's FTA and its suitability for use in simulation. Unexpectedly, some positive FTA was found for several tasks where the simulator lacked functionality. By developing a detailed list of specific tasks required to complete a clinical procedure, and surveying experts on the simulator's response to those actions, educators can gain insight into the simulator's clinical accuracy and suitability. Unexpected of positive FTA ratings of function deficits suggest that further revision of the survey method is required.
GneimoSim: A Modular Internal Coordinates Molecular Dynamics Simulation Package

PubMed Central

Larsen, Adrien B.; Wagner, Jeffrey R.; Kandel, Saugat; Salomon-Ferrer, Romelia; Vaidehi, Nagarajan; Jain, Abhinandan

2014-01-01

The Generalized Newton Euler Inverse Mass Operator (GNEIMO) method is an advanced method for internal coordinates molecular dynamics (ICMD). GNEIMO includes several theoretical and algorithmic advancements that address longstanding challenges with ICMD simulations. In this paper we describe the GneimoSim ICMD software package that implements the GNEIMO method. We believe that GneimoSim is the first software package to include advanced features such as the equipartition principle derived for internal coordinates, and a method for including the Fixman potential to eliminate systematic statistical biases introduced by the use of hard constraints. Moreover, by design, GneimoSim is extensible and can be easily interfaced with third party force field packages for ICMD simulations. Currently, GneimoSim includes interfaces to LAMMPS, OpenMM, Rosetta force field calculation packages. The availability of a comprehensive Python interface to the underlying C++ classes and their methods provides a powerful and versatile mechanism for users to develop simulation scripts to configure the simulation and control the simulation flow. GneimoSim has been used extensively for studying the dynamics of protein structures, refinement of protein homology models, and for simulating large scale protein conformational changes with enhanced sampling methods. GneimoSim is not limited to proteins and can also be used for the simulation of polymeric materials. PMID:25263538
GneimoSim: a modular internal coordinates molecular dynamics simulation package.

PubMed

Larsen, Adrien B; Wagner, Jeffrey R; Kandel, Saugat; Salomon-Ferrer, Romelia; Vaidehi, Nagarajan; Jain, Abhinandan

2014-12-05

The generalized Newton-Euler inverse mass operator (GNEIMO) method is an advanced method for internal coordinates molecular dynamics (ICMD). GNEIMO includes several theoretical and algorithmic advancements that address longstanding challenges with ICMD simulations. In this article, we describe the GneimoSim ICMD software package that implements the GNEIMO method. We believe that GneimoSim is the first software package to include advanced features such as the equipartition principle derived for internal coordinates, and a method for including the Fixman potential to eliminate systematic statistical biases introduced by the use of hard constraints. Moreover, by design, GneimoSim is extensible and can be easily interfaced with third party force field packages for ICMD simulations. Currently, GneimoSim includes interfaces to LAMMPS, OpenMM, and Rosetta force field calculation packages. The availability of a comprehensive Python interface to the underlying C++ classes and their methods provides a powerful and versatile mechanism for users to develop simulation scripts to configure the simulation and control the simulation flow. GneimoSim has been used extensively for studying the dynamics of protein structures, refinement of protein homology models, and for simulating large scale protein conformational changes with enhanced sampling methods. GneimoSim is not limited to proteins and can also be used for the simulation of polymeric materials. © 2014 Wiley Periodicals, Inc.
FY10 Report on Multi-scale Simulation of Solvent Extraction Processes: Molecular-scale and Continuum-scale Studies

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

Wardle, Kent E.; Frey, Kurt; Pereira, Candido

2014-02-02

This task is aimed at predictive modeling of solvent extraction processes in typical extraction equipment through multiple simulation methods at various scales of resolution. We have conducted detailed continuum fluid dynamics simulation on the process unit level as well as simulations of the molecular-level physical interactions which govern extraction chemistry. Through combination of information gained through simulations at each of these two tiers along with advanced techniques such as the Lattice Boltzmann Method (LBM) which can bridge these two scales, we can develop the tools to work towards predictive simulation for solvent extraction on the equipment scale (Figure 1). Themore » goal of such a tool-along with enabling optimized design and operation of extraction units-would be to allow prediction of stage extraction effrciency under specified conditions. Simulation efforts on each of the two scales will be described below. As the initial application of FELBM in the work performed during FYl0 has been on annular mixing it will be discussed in context of the continuum-scale. In the future, however, it is anticipated that the real value of FELBM will be in its use as a tool for sub-grid model development through highly refined DNS-like multiphase simulations facilitating exploration and development of droplet models including breakup and coalescence which will be needed for the large-scale simulations where droplet level physics cannot be resolved. In this area, it can have a significant advantage over traditional CFD methods as its high computational efficiency allows exploration of significantly greater physical detail especially as computational resources increase in the future.« less
A Generalized Fast Frequency Sweep Algorithm for Coupled Circuit-EM Simulations

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

Rockway, J D; Champagne, N J; Sharpe, R M

2004-01-14

Frequency domain techniques are popular for analyzing electromagnetics (EM) and coupled circuit-EM problems. These techniques, such as the method of moments (MoM) and the finite element method (FEM), are used to determine the response of the EM portion of the problem at a single frequency. Since only one frequency is solved at a time, it may take a long time to calculate the parameters for wideband devices. In this paper, a fast frequency sweep based on the Asymptotic Wave Expansion (AWE) method is developed and applied to generalized mixed circuit-EM problems. The AWE method, which was originally developed for lumped-loadmore » circuit simulations, has recently been shown to be effective at quasi-static and low frequency full-wave simulations. Here it is applied to a full-wave MoM solver, capable of solving for metals, dielectrics, and coupled circuit-EM problems.« less
Analysis of Tire Tractive Performance on Deformable Terrain by Finite Element-Discrete Element Method

NASA Astrophysics Data System (ADS)

Nakashima, Hiroshi; Takatsu, Yuzuru

The goal of this study is to develop a practical and fast simulation tool for soil-tire interaction analysis, where finite element method (FEM) and discrete element method (DEM) are coupled together, and which can be realized on a desktop PC. We have extended our formerly proposed dynamic FE-DE method (FE-DEM) to include practical soil-tire system interaction, where not only the vertical sinkage of a tire, but also the travel of a driven tire was considered. Numerical simulation by FE-DEM is stable, and the relationships between variables, such as load-sinkage and sinkage-travel distance, and the gross tractive effort and running resistance characteristics, are obtained. Moreover, the simulation result is accurate enough to predict the maximum drawbar pull for a given tire, once the appropriate parameter values are provided. Therefore, the developed FE-DEM program can be applied with sufficient accuracy to interaction problems in soil-tire systems.
The Space-Time Conservative Schemes for Large-Scale, Time-Accurate Flow Simulations with Tetrahedral Meshes

NASA Technical Reports Server (NTRS)

Venkatachari, Balaji Shankar; Streett, Craig L.; Chang, Chau-Lyan; Friedlander, David J.; Wang, Xiao-Yen; Chang, Sin-Chung

2016-01-01

Despite decades of development of unstructured mesh methods, high-fidelity time-accurate simulations are still predominantly carried out on structured, or unstructured hexahedral meshes by using high-order finite-difference, weighted essentially non-oscillatory (WENO), or hybrid schemes formed by their combinations. In this work, the space-time conservation element solution element (CESE) method is used to simulate several flow problems including supersonic jet/shock interaction and its impact on launch vehicle acoustics, and direct numerical simulations of turbulent flows using tetrahedral meshes. This paper provides a status report for the continuing development of the space-time conservation element solution element (CESE) numerical and software framework under the Revolutionary Computational Aerosciences (RCA) project. Solution accuracy and large-scale parallel performance of the numerical framework is assessed with the goal of providing a viable paradigm for future high-fidelity flow physics simulations.
Simulation Analysis of Computer-Controlled pressurization for Mixture Ratio Control

NASA Technical Reports Server (NTRS)

Alexander, Leslie A.; Bishop-Behel, Karen; Benfield, Michael P. J.; Kelley, Anthony; Woodcock, Gordon R.

2005-01-01

A procedural code (C++) simulation was developed to investigate potentials for mixture ratio control of pressure-fed spacecraft rocket propulsion systems by measuring propellant flows, tank liquid quantities, or both, and using feedback from these measurements to adjust propellant tank pressures to set the correct operating mixture ratio for minimum propellant residuals. The pressurization system eliminated mechanical regulators in favor of a computer-controlled, servo- driven throttling valve. We found that a quasi-steady state simulation (pressure and flow transients in the pressurization systems resulting from changes in flow control valve position are ignored) is adequate for this purpose. Monte-Carlo methods are used to obtain simulated statistics on propellant depletion. Mixture ratio control algorithms based on proportional-integral-differential (PID) controller methods were developed. These algorithms actually set target tank pressures; the tank pressures are controlled by another PID controller. Simulation indicates this approach can provide reductions in residual propellants.
Automated sampling assessment for molecular simulations using the effective sample size

PubMed Central

Zhang, Xin; Bhatt, Divesh; Zuckerman, Daniel M.

2010-01-01

To quantify the progress in the development of algorithms and forcefields used in molecular simulations, a general method for the assessment of the sampling quality is needed. Statistical mechanics principles suggest the populations of physical states characterize equilibrium sampling in a fundamental way. We therefore develop an approach for analyzing the variances in state populations, which quantifies the degree of sampling in terms of the effective sample size (ESS). The ESS estimates the number of statistically independent configurations contained in a simulated ensemble. The method is applicable to both traditional dynamics simulations as well as more modern (e.g., multi–canonical) approaches. Our procedure is tested in a variety of systems from toy models to atomistic protein simulations. We also introduce a simple automated procedure to obtain approximate physical states from dynamic trajectories: this allows sample–size estimation in systems for which physical states are not known in advance. PMID:21221418
Development of an Android Application in the Form of a Simulation Lab as Learning Media for Senior High School Students

ERIC Educational Resources Information Center

Astra, I Made; Nasbey, Hadi; Nugraha, Aditiya

2015-01-01

The aim of this research is to create learning media for senior high school students through an android application in the form of a simulation lab. The method employed in the study is research and development. A simulation lab which has been made subsequently validated by concept and media experts, further empirical testing by teachers and…
A high fidelity real-time simulation of a small turboshaft engine

NASA Technical Reports Server (NTRS)

Ballin, Mark G.

1988-01-01

A high-fidelity component-type model and real-time digital simulation of the General Electric T700-GE-700 turboshaft engine were developed for use with current generation real-time blade-element rotor helicopter simulations. A control system model based on the specification fuel control system used in the UH-60A Black Hawk helicopter is also presented. The modeling assumptions and real-time digital implementation methods particular to the simulation of small turboshaft engines are described. The validity of the simulation is demonstrated by comparison with analysis-oriented simulations developed by the manufacturer, available test data, and flight-test time histories.
Enhanced sampling techniques in molecular dynamics simulations of biological systems.

PubMed

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

2015-05-01

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

Developing interprofessional health competencies in a virtual world

PubMed Central

King, Sharla; Chodos, David; Stroulia, Eleni; Carbonaro, Mike; MacKenzie, Mark; Reid, Andrew; Torres, Lisa; Greidanus, Elaine

2012-01-01

Background Virtual worlds provide a promising means of delivering simulations for developing interprofessional health skills. However, developing and implementing a virtual world simulation is a challenging process, in part because of the novelty of virtual worlds as a simulation platform and also because of the degree of collaboration required among technical and subject experts. Thus, it can be difficult to ensure that the simulation is both technically satisfactory and educationally appropriate. Methods To address this challenge, we propose the use of de Freitas and Oliver's four-dimensional framework as a means of guiding the development process. We give an overview of the framework and describe how its principles can be applied to the development of virtual world simulations. Results We present two virtual world simulation pilot projects that adopted this approach, and describe our development experience in these projects. We directly connect this experience to the four-dimensional framework, thus validating the framework's applicability to the projects and to the context of virtual world simulations in general. Conclusions We present a series of recommendations for developing virtual world simulations for interprofessional health education. These recommendations are based on the four-dimensional framework and are also informed by our experience with the pilot projects. PMID:23195649
Hybrid ODE/SSA methods and the cell cycle model

NASA Astrophysics Data System (ADS)

Wang, S.; Chen, M.; Cao, Y.

2017-07-01

Stochastic effect in cellular systems has been an important topic in systems biology. Stochastic modeling and simulation methods are important tools to study stochastic effect. Given the low efficiency of stochastic simulation algorithms, the hybrid method, which combines an ordinary differential equation (ODE) system with a stochastic chemically reacting system, shows its unique advantages in the modeling and simulation of biochemical systems. The efficiency of hybrid method is usually limited by reactions in the stochastic subsystem, which are modeled and simulated using Gillespie's framework and frequently interrupt the integration of the ODE subsystem. In this paper we develop an efficient implementation approach for the hybrid method coupled with traditional ODE solvers. We also compare the efficiency of hybrid methods with three widely used ODE solvers RADAU5, DASSL, and DLSODAR. Numerical experiments with three biochemical models are presented. A detailed discussion is presented for the performances of three ODE solvers.
On time discretizations for the simulation of the batch settling-compression process in one dimension.

PubMed

Bürger, Raimund; Diehl, Stefan; Mejías, Camilo

2016-01-01

The main purpose of the recently introduced Bürger-Diehl simulation model for secondary settling tanks was to resolve spatial discretization problems when both hindered settling and the phenomena of compression and dispersion are included. Straightforward time integration unfortunately means long computational times. The next step in the development is to introduce and investigate time-integration methods for more efficient simulations, but where other aspects such as implementation complexity and robustness are equally considered. This is done for batch settling simulations. The key findings are partly a new time-discretization method and partly its comparison with other specially tailored and standard methods. Several advantages and disadvantages for each method are given. One conclusion is that the new linearly implicit method is easier to implement than another one (semi-implicit method), but less efficient based on two types of batch sedimentation tests.
From Simulation to Real Robots with Predictable Results: Methods and Examples

NASA Astrophysics Data System (ADS)

Balakirsky, S.; Carpin, S.; Dimitoglou, G.; Balaguer, B.

From a theoretical perspective, one may easily argue (as we will in this chapter) that simulation accelerates the algorithm development cycle. However, in practice many in the robotics development community share the sentiment that “Simulation is doomed to succeed” (Brooks, R., Matarić, M., Robot Learning, Kluwer Academic Press, Hingham, MA, 1993, p. 209). This comes in large part from the fact that many simulation systems are brittle; they do a fair-to-good job of simulating the expected, and fail to simulate the unexpected. It is the authors' belief that a simulation system is only as good as its models, and that deficiencies in these models lead to the majority of these failures. This chapter will attempt to address these deficiencies by presenting a systematic methodology with examples for the development of both simulated mobility models and sensor models for use with one of today's leading simulation engines. Techniques for using simulation for algorithm development leading to real-robot implementation will be presented, as well as opportunities for involvement in international robotics competitions based on these techniques.
Moose: An Open-Source Framework to Enable Rapid Development of Collaborative, Multi-Scale, Multi-Physics Simulation Tools

NASA Astrophysics Data System (ADS)

Slaughter, A. E.; Permann, C.; Peterson, J. W.; Gaston, D.; Andrs, D.; Miller, J.

2014-12-01

The Idaho National Laboratory (INL)-developed Multiphysics Object Oriented Simulation Environment (MOOSE; www.mooseframework.org), is an open-source, parallel computational framework for enabling the solution of complex, fully implicit multiphysics systems. MOOSE provides a set of computational tools that scientists and engineers can use to create sophisticated multiphysics simulations. Applications built using MOOSE have computed solutions for chemical reaction and transport equations, computational fluid dynamics, solid mechanics, heat conduction, mesoscale materials modeling, geomechanics, and others. To facilitate the coupling of diverse and highly-coupled physical systems, MOOSE employs the Jacobian-free Newton-Krylov (JFNK) method when solving the coupled nonlinear systems of equations arising in multiphysics applications. The MOOSE framework is written in C++, and leverages other high-quality, open-source scientific software packages such as LibMesh, Hypre, and PETSc. MOOSE uses a "hybrid parallel" model which combines both shared memory (thread-based) and distributed memory (MPI-based) parallelism to ensure efficient resource utilization on a wide range of computational hardware. MOOSE-based applications are inherently modular, which allows for simulation expansion (via coupling of additional physics modules) and the creation of multi-scale simulations. Any application developed with MOOSE supports running (in parallel) any other MOOSE-based application. Each application can be developed independently, yet easily communicate with other applications (e.g., conductivity in a slope-scale model could be a constant input, or a complete phase-field micro-structure simulation) without additional code being written. This method of development has proven effective at INL and expedites the development of sophisticated, sustainable, and collaborative simulation tools.
A Simulated Learning Environment for Teaching Medicine Dispensing Skills

PubMed Central

Styles, Kim; Sewell, Keith; Trinder, Peta; Marriott, Jennifer; Maher, Sheryl; Naidu, Som

2016-01-01

Objective. To develop an authentic simulation of the professional practice dispensary context for students to develop their dispensing skills in a risk-free environment. Design. A development team used an Agile software development method to create MyDispense, a web-based simulation. Modeled on virtual learning environments elements, the software employed widely available standards-based technologies to create a virtual community pharmacy environment. Assessment. First-year pharmacy students who used the software in their tutorials, were, at the end of the second semester, surveyed on their prior dispensing experience and their perceptions of MyDispense as a tool to learn dispensing skills. Conclusion. The dispensary simulation is an effective tool for helping students develop dispensing competency and knowledge in a safe environment. PMID:26941437
Some Developments of the Equilibrium Particle Simulation Method for the Direct Simulation of Compressible Flows

NASA Technical Reports Server (NTRS)

Macrossan, M. N.

1995-01-01

The direct simulation Monte Carlo (DSMC) method is the established technique for the simulation of rarefied gas flows. In some flows of engineering interest, such as occur for aero-braking spacecraft in the upper atmosphere, DSMC can become prohibitively expensive in CPU time because some regions of the flow, particularly on the windward side of blunt bodies, become collision dominated. As an alternative to using a hybrid DSMC and continuum gas solver (Euler or Navier-Stokes solver) this work is aimed at making the particle simulation method efficient in the high density regions of the flow. A high density, infinite collision rate limit of DSMC, the Equilibrium Particle Simulation method (EPSM) was proposed some 15 years ago. EPSM is developed here for the flow of a gas consisting of many different species of molecules and is shown to be computationally efficient (compared to DSMC) for high collision rate flows. It thus offers great potential as part of a hybrid DSMC/EPSM code which could handle flows in the transition regime between rarefied gas flows and fully continuum flows. As a first step towards this goal a pure EPSM code is described. The next step of combining DSMC and EPSM is not attempted here but should be straightforward. EPSM and DSMC are applied to Taylor-Couette flow with Kn = 0.02 and 0.0133 and S(omega) = 3). Toroidal vortices develop for both methods but some differences are found, as might be expected for the given flow conditions. EPSM appears to be less sensitive to the sequence of random numbers used in the simulation than is DSMC and may also be more dissipative. The question of the origin and the magnitude of the dissipation in EPSM is addressed. It is suggested that this analysis is also relevant to DSMC when the usual accuracy requirements on the cell size and decoupling time step are relaxed in the interests of computational efficiency.
The impact of leadership and team behavior on standard of care delivered during human patient simulation: a pilot study for undergraduate medical students.

PubMed

Carlson, Jim; Min, Elana; Bridges, Diane

2009-01-01

Methodology to train team behavior during simulation has received increased attention, but standard performance measures are lacking, especially at the undergraduate level. Our purposes were to develop a reliable team behavior measurement tool and explore the relationship between team behavior and the delivery of an appropriate standard of care specific to the simulated case. Authors developed a unique team measurement tool based on previous work. Trainees participated in a simulated event involving the presentation of acute dyspnea. Performance was rated by separate raters using the team behavior measurement tool. Interrater reliability was assessed. The relationship between team behavior and the standard of care delivered was explored. The instrument proved to be reliable for this case and group of raters. Team behaviors had a positive relationship with the standard of medical care delivered specific to the simulated case. The methods used provide a possible method for training and assessing team performance during simulation.
The Development of MST Test Information for the Prediction of Test Performances

ERIC Educational Resources Information Center

Park, Ryoungsun; Kim, Jiseon; Chung, Hyewon; Dodd, Barbara G.

2017-01-01

The current study proposes novel methods to predict multistage testing (MST) performance without conducting simulations. This method, called MST test information, is based on analytic derivation of standard errors of ability estimates across theta levels. We compared standard errors derived analytically to the simulation results to demonstrate the…
Progress Towards a Cartesian Cut-Cell Method for Viscous Compressible Flow

NASA Technical Reports Server (NTRS)

Berger, Marsha; Aftosmis, Michael J.

2011-01-01

The proposed paper reports advances in developing a method for high Reynolds number compressible viscous flow simulations using a Cartesian cut-cell method with embedded boundaries. This preliminary work focuses on accuracy of the discretization near solid wall boundaries. A model problem is used to investigate the accuracy of various difference stencils for second derivatives and to guide development of the discretization of the viscous terms in the Navier-Stokes equations. Near walls, quadratic reconstruction in the wall-normal direction is used to mitigate mesh irregularity and yields smooth skin friction distributions along the body. Multigrid performance is demonstrated using second-order coarse grid operators combined with second-order restriction and prolongation operators. Preliminary verification and validation for the method is demonstrated using flat-plate and airfoil examples at compressible Mach numbers. Simulations of flow on laminar and turbulent flat plates show skin friction and velocity profiles compared with those from boundary-layer theory. Airfoil simulations are performed at laminar and turbulent Reynolds numbers with results compared to both other simulations and experimental data
An Integrated Study on a Novel High Temperature High Entropy Alloy

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

Yang, Shizhong

2016-12-31

This report summarizes our recent works of theoretical modeling, simulation, and experimental validation of the simulation results on the new refractory high entropy alloy (HEA) design and oxide doped refractory HEA research. The simulation of the stability and thermal dynamics simulation on potential thermal stable candidates were performed and related HEA with oxide doped samples were synthesized and characterized. The HEA ab initio density functional theory and molecular dynamics physical property simulation methods and experimental texture validation techniques development, achievements already reached, course work development, students and postdoc training, and future improvement research directions are briefly introduced.
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.
Simulation of plume dynamics by the Lattice Boltzmann Method

NASA Astrophysics Data System (ADS)

Mora, Peter; Yuen, David A.

2017-09-01

The Lattice Boltzmann Method (LBM) is a semi-microscopic method to simulate fluid mechanics by modelling distributions of particles moving and colliding on a lattice. We present 2-D simulations using the LBM of a fluid in a rectangular box being heated from below, and cooled from above, with a Rayleigh of Ra = 108, similar to current estimates of the Earth's mantle, and a Prandtl number of 5000. At this Prandtl number, the flow is found to be in the non-inertial regime where the inertial terms denoted I ≪ 1. Hence, the simulations presented lie within the regime of relevance for geodynamical problems. We obtain narrow upwelling plumes with mushroom heads and chutes of downwelling fluid as expected of a flow in the non-inertial regime. The method developed demonstrates that the LBM has great potential for simulating thermal convection and plume dynamics relevant to geodynamics, albeit with some limitations.
Enhanced Sampling in Free Energy Calculations: Combining SGLD with the Bennett's Acceptance Ratio and Enveloping Distribution Sampling Methods.

PubMed

König, Gerhard; Miller, Benjamin T; Boresch, Stefan; Wu, Xiongwu; Brooks, Bernard R

2012-10-09

One of the key requirements for the accurate calculation of free energy differences is proper sampling of conformational space. Especially in biological applications, molecular dynamics simulations are often confronted with rugged energy surfaces and high energy barriers, leading to insufficient sampling and, in turn, poor convergence of the free energy results. In this work, we address this problem by employing enhanced sampling methods. We explore the possibility of using self-guided Langevin dynamics (SGLD) to speed up the exploration process in free energy simulations. To obtain improved free energy differences from such simulations, it is necessary to account for the effects of the bias due to the guiding forces. We demonstrate how this can be accomplished for the Bennett's acceptance ratio (BAR) and the enveloping distribution sampling (EDS) methods. While BAR is considered among the most efficient methods available for free energy calculations, the EDS method developed by Christ and van Gunsteren is a promising development that reduces the computational costs of free energy calculations by simulating a single reference state. To evaluate the accuracy of both approaches in connection with enhanced sampling, EDS was implemented in CHARMM. For testing, we employ benchmark systems with analytical reference results and the mutation of alanine to serine. We find that SGLD with reweighting can provide accurate results for BAR and EDS where conventional molecular dynamics simulations fail. In addition, we compare the performance of EDS with other free energy methods. We briefly discuss the implications of our results and provide practical guidelines for conducting free energy simulations with SGLD.
A Kernel-Free Particle-Finite Element Method for Hypervelocity Impact Simulation. Chapter 4

NASA Technical Reports Server (NTRS)

Park, Young-Keun; Fahrenthold, Eric P.

2004-01-01

An improved hybrid particle-finite element method has been developed for the simulation of hypervelocity impact problems. Unlike alternative methods, the revised formulation computes the density without reference to any kernel or interpolation functions, for either the density or the rate of dilatation. This simplifies the state space model and leads to a significant reduction in computational cost. The improved method introduces internal energy variables as generalized coordinates in a new formulation of the thermomechanical Lagrange equations. Example problems show good agreement with exact solutions in one dimension and good agreement with experimental data in a three dimensional simulation.
Development of an interatomic potential for the simulation of defects, plasticity, and phase transformations in titanium

DOE PAGES

Mendelev, M. I.; Underwood, T. L.; Ackland, G. J.

2016-10-17

New interatomic potentials describing defects, plasticity, and high temperature phase transitions for Ti are presented. Fitting the martensitic hcp-bcc phase transformation temperature requires an efficient and accurate method to determine it. We apply a molecular dynamics method based on determination of the melting temperature of competing solid phases, and Gibbs-Helmholtz integration, and a lattice-switch Monte Carlo method: these agree on the hcp-bcc transformation temperatures to within 2 K. We were able to develop embedded atom potentials which give a good fit to either low or high temperature data, but not both. The first developed potential (Ti1) reproduces the hcp-bcc transformationmore » and melting temperatures and is suitable for the simulation of phase transitions and bcc Ti. Two other potentials (Ti2 and Ti3) correctly describe defect properties and can be used to simulate plasticity or radiation damage in hcp Ti. The fact that a single embedded atom method potential cannot describe both low and high temperature phases may be attributed to neglect of electronic degrees of freedom, notably bcc has a much higher electronic entropy. As a result, a temperature-dependent potential obtained from the combination of potentials Ti1 and Ti2 may be used to simulate Ti properties at any temperature.« less
A wall interference assessment/correction system

NASA Technical Reports Server (NTRS)

Lo, Ching F.; Overby, Glenn; Qian, Cathy X.; Sickles, W. L.; Ulbrich, N.

1992-01-01

A Wall Signature method originally developed by Hackett has been selected to be adapted for the Ames 12-ft Wind Tunnel WIAC system in the project. This method uses limited measurements of the static pressure at the wall, in conjunction with the solid wall boundary condition, to determine the strength and distribution of singularities representing the test article. The singularities are used in turn for estimating blockage wall interference. The lifting interference will be treated separately by representing in a horseshoe vortex system for the model's lifting effects. The development and implementation of a working prototype will be completed, delivered and documented with a software manual. The WIAC code will be validated by conducting numerically simulated experiments rather than actual wind tunnel experiments. The simulations will be used to generate both free-air and confined wind-tunnel flow fields for each of the test articles over a range of test configurations. Specifically, the pressure signature at the test section wall will be computed for the tunnel case to provide the simulated 'measured' data. These data will serve as the input for the WIAC method--Wall Signature method. The performance of the WIAC method then may be evaluated by comparing the corrected data with those of the free-air simulation.
A Method for Large Eddy Simulation of Acoustic Combustion Instabilities

NASA Astrophysics Data System (ADS)

Wall, Clifton; Moin, Parviz

2003-11-01

A method for performing Large Eddy Simulation of acoustic combustion instabilities is presented. By extending the low Mach number pressure correction method to the case of compressible flow, a numerical method is developed in which the Poisson equation for pressure is replaced by a Helmholtz equation. The method avoids the acoustic CFL condition by using implicit time advancement, leading to large efficiency gains at low Mach number. The method also avoids artificial damping of acoustic waves. The numerical method is attractive for the simulation of acoustics combustion instabilities, since these flows are typically at low Mach number, and the acoustic frequencies of interest are usually low. Additionally, new boundary conditions based on the work of Poinsot and Lele have been developed to model the acoustic effect of a long channel upstream of the computational inlet, thus avoiding the need to include such a channel in the computational domain. The turbulent combustion model used is the Level Set model of Duchamp de Lageneste and Pitsch for premixed combustion. Comparison of LES results to the reacting experiments of Besson et al. will be presented.
A finite-element simulation of galvanic coupling intra-body communication based on the whole human body.

PubMed

Song, Yong; Zhang, Kai; Hao, Qun; Hu, Lanxin; Wang, Jingwen; Shang, Fuzhou

2012-10-09

Simulation based on the finite-element (FE) method plays an important role in the investigation of intra-body communication (IBC). In this paper, a finite-element model of the whole body model used for the IBC simulation is proposed and verified, while the FE simulation of the galvanic coupling IBC with different signal transmission paths has been achieved. Firstly, a novel finite-element method for modeling the whole human body is proposed, and a FE model of the whole human body used for IBC simulation was developed. Secondly, the simulations of the galvanic coupling IBC with the different signal transmission paths were implemented. Finally, the feasibility of the proposed method was verified by using in vivo measurements within the frequency range of 10 kHz-5 MHz, whereby some important conclusions were deduced. Our results indicate that the proposed method will offer significant advantages in the investigation of the galvanic coupling intra-body communication.

A Finite-Element Simulation of Galvanic Coupling Intra-Body Communication Based on the Whole Human Body

PubMed Central

Song, Yong; Zhang, Kai; Hao, Qun; Hu, Lanxin; Wang, Jingwen; Shang, Fuzhou

2012-01-01

Simulation based on the finite-element (FE) method plays an important role in the investigation of intra-body communication (IBC). In this paper, a finite-element model of the whole body model used for the IBC simulation is proposed and verified, while the FE simulation of the galvanic coupling IBC with different signal transmission paths has been achieved. Firstly, a novel finite-element method for modeling the whole human body is proposed, and a FE model of the whole human body used for IBC simulation was developed. Secondly, the simulations of the galvanic coupling IBC with the different signal transmission paths were implemented. Finally, the feasibility of the proposed method was verified by using in vivo measurements within the frequency range of 10 kHz–5 MHz, whereby some important conclusions were deduced. Our results indicate that the proposed method will offer significant advantages in the investigation of the galvanic coupling intra-body communication. PMID:23202010
Self-reconfigurable ship fluid-network modeling for simulation-based design

NASA Astrophysics Data System (ADS)

Moon, Kyungjin

Our world is filled with large-scale engineering systems, which provide various services and conveniences in our daily life. A distinctive trend in the development of today's large-scale engineering systems is the extensive and aggressive adoption of automation and autonomy that enable the significant improvement of systems' robustness, efficiency, and performance, with considerably reduced manning and maintenance costs, and the U.S. Navy's DD(X), the next-generation destroyer program, is considered as an extreme example of such a trend. This thesis pursues a modeling solution for performing simulation-based analysis in the conceptual or preliminary design stage of an intelligent, self-reconfigurable ship fluid system, which is one of the concepts of DD(X) engineering plant development. Through the investigations on the Navy's approach for designing a more survivable ship system, it is found that the current naval simulation-based analysis environment is limited by the capability gaps in damage modeling, dynamic model reconfiguration, and simulation speed of the domain specific models, especially fluid network models. As enablers of filling these gaps, two essential elements were identified in the formulation of the modeling method. The first one is the graph-based topological modeling method, which will be employed for rapid model reconstruction and damage modeling, and the second one is the recurrent neural network-based, component-level surrogate modeling method, which will be used to improve the affordability and efficiency of the modeling and simulation (M&S) computations. The integration of the two methods can deliver computationally efficient, flexible, and automation-friendly M&S which will create an environment for more rigorous damage analysis and exploration of design alternatives. As a demonstration for evaluating the developed method, a simulation model of a notional ship fluid system was created, and a damage analysis was performed. Next, the models representing different design configurations of the fluid system were created, and damage analyses were performed with them in order to find an optimal design configuration for system survivability. Finally, the benefits and drawbacks of the developed method were discussed based on the result of the demonstration.
SU-F-T-242: A Method for Collision Avoidance in External Beam Radiation Therapy

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

Buzurovic, I; Cormack, R

2016-06-15

Purpose: We proposed a method for collision avoidance (CA) in external beam radiation therapy (EBRT). The method encompasses the analysis of all positions of the moving components of the beam delivery system such as the treatment table and gantry, including patient specific information obtained from the CT images. This method eliminates the need for time-consuming dry-runs prior to the actual treatments. Methods: The QA procedure for EBRT requires that the collision should be checked prior to treatment. We developed a system capable of a rigorous computer simulation of all moving components including positions of the couch and gantry during themore » delivery, position of the patients, and imaging equipment. By running this treatment simulation it is possible to quantify and graphically represent all positions and corresponding trajectories of all points of the moving parts during the treatment delivery. The development of the workflow for implementation of the CA includes several steps: a) derivation of combined dynamic equation of motion of the EBRT delivery systems, b) developing the simulation model capable of drawing the motion trajectories of the specific points, c) developing the interface between the model and the treatment plan parameters such as couch and gantry parameters for each field. Results: The patient CT images were registered to the treatment couch so the patient dimensions were included into the simulation. The treatment field parameters were structured in the xml-file which was used as the input into the dynamic equations. The trajectories of the moving components were plotted on the same graph using the dynamic equations. If the trajectories intersect that was the signal that collision exists. Conclusion: This CA method was proved to be effective in the simulation of treatment delivery. The proper implementation of this system can potentially improve the QA program and increase the efficacy in the clinical setup.« less
Construction of dynamic stochastic simulation models using knowledge-based techniques

NASA Technical Reports Server (NTRS)

Williams, M. Douglas; Shiva, Sajjan G.

1990-01-01

Over the past three decades, computer-based simulation models have proven themselves to be cost-effective alternatives to the more structured deterministic methods of systems analysis. During this time, many techniques, tools and languages for constructing computer-based simulation models have been developed. More recently, advances in knowledge-based system technology have led many researchers to note the similarities between knowledge-based programming and simulation technologies and to investigate the potential application of knowledge-based programming techniques to simulation modeling. The integration of conventional simulation techniques with knowledge-based programming techniques is discussed to provide a development environment for constructing knowledge-based simulation models. A comparison of the techniques used in the construction of dynamic stochastic simulation models and those used in the construction of knowledge-based systems provides the requirements for the environment. This leads to the design and implementation of a knowledge-based simulation development environment. These techniques were used in the construction of several knowledge-based simulation models including the Advanced Launch System Model (ALSYM).
Three dimensional iterative beam propagation method for optical waveguide devices

NASA Astrophysics Data System (ADS)

Ma, Changbao; Van Keuren, Edward

2006-10-01

The finite difference beam propagation method (FD-BPM) is an effective model for simulating a wide range of optical waveguide structures. The classical FD-BPMs are based on the Crank-Nicholson scheme, and in tridiagonal form can be solved using the Thomas method. We present a different type of algorithm for 3-D structures. In this algorithm, the wave equation is formulated into a large sparse matrix equation which can be solved using iterative methods. The simulation window shifting scheme and threshold technique introduced in our earlier work are utilized to overcome the convergence problem of iterative methods for large sparse matrix equation and wide-angle simulations. This method enables us to develop higher-order 3-D wide-angle (WA-) BPMs based on Pade approximant operators and the multistep method, which are commonly used in WA-BPMs for 2-D structures. Simulations using the new methods will be compared to the analytical results to assure its effectiveness and applicability.
Application of dynamic Monte Carlo technique in proton beam radiotherapy using Geant4 simulation toolkit

NASA Astrophysics Data System (ADS)

Guan, Fada

Monte Carlo method has been successfully applied in simulating the particles transport problems. Most of the Monte Carlo simulation tools are static and they can only be used to perform the static simulations for the problems with fixed physics and geometry settings. Proton therapy is a dynamic treatment technique in the clinical application. In this research, we developed a method to perform the dynamic Monte Carlo simulation of proton therapy using Geant4 simulation toolkit. A passive-scattering treatment nozzle equipped with a rotating range modulation wheel was modeled in this research. One important application of the Monte Carlo simulation is to predict the spatial dose distribution in the target geometry. For simplification, a mathematical model of a human body is usually used as the target, but only the average dose over the whole organ or tissue can be obtained rather than the accurate spatial dose distribution. In this research, we developed a method using MATLAB to convert the medical images of a patient from CT scanning into the patient voxel geometry. Hence, if the patient voxel geometry is used as the target in the Monte Carlo simulation, the accurate spatial dose distribution in the target can be obtained. A data analysis tool---root was used to score the simulation results during a Geant4 simulation and to analyze the data and plot results after simulation. Finally, we successfully obtained the accurate spatial dose distribution in part of a human body after treating a patient with prostate cancer using proton therapy.
Integrating viscoelastic mass spring dampers into position-based dynamics to simulate soft tissue deformation in real time

PubMed Central

Lu, Yuhua; Liu, Qian

2018-01-01

We propose a novel method to simulate soft tissue deformation for virtual surgery applications. The method considers the mechanical properties of soft tissue, such as its viscoelasticity, nonlinearity and incompressibility; its speed, stability and accuracy also meet the requirements for a surgery simulator. Modifying the traditional equation for mass spring dampers (MSD) introduces nonlinearity and viscoelasticity into the calculation of elastic force. Then, the elastic force is used in the constraint projection step for naturally reducing constraint potential. The node position is enforced by the combined spring force and constraint conservative force through Newton's second law. We conduct a comparison study of conventional MSD and position-based dynamics for our new integrating method. Our approach enables stable, fast and large step simulation by freely controlling visual effects based on nonlinearity, viscoelasticity and incompressibility. We implement a laparoscopic cholecystectomy simulator to demonstrate the practicality of our method, in which liver and gallbladder deformation can be simulated in real time. Our method is an appropriate choice for the development of real-time virtual surgery applications. PMID:29515870
Integrating viscoelastic mass spring dampers into position-based dynamics to simulate soft tissue deformation in real time.

PubMed

Xu, Lang; Lu, Yuhua; Liu, Qian

2018-02-01

We propose a novel method to simulate soft tissue deformation for virtual surgery applications. The method considers the mechanical properties of soft tissue, such as its viscoelasticity, nonlinearity and incompressibility; its speed, stability and accuracy also meet the requirements for a surgery simulator. Modifying the traditional equation for mass spring dampers (MSD) introduces nonlinearity and viscoelasticity into the calculation of elastic force. Then, the elastic force is used in the constraint projection step for naturally reducing constraint potential. The node position is enforced by the combined spring force and constraint conservative force through Newton's second law. We conduct a comparison study of conventional MSD and position-based dynamics for our new integrating method. Our approach enables stable, fast and large step simulation by freely controlling visual effects based on nonlinearity, viscoelasticity and incompressibility. We implement a laparoscopic cholecystectomy simulator to demonstrate the practicality of our method, in which liver and gallbladder deformation can be simulated in real time. Our method is an appropriate choice for the development of real-time virtual surgery applications.
Adaptive hybrid simulations for multiscale stochastic reaction networks

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

Hepp, Benjamin; Gupta, Ankit; Khammash, Mustafa

2015-01-21

The probability distribution describing the state of a Stochastic Reaction Network (SRN) evolves according to the Chemical Master Equation (CME). It is common to estimate its solution using Monte Carlo methods such as the Stochastic Simulation Algorithm (SSA). In many cases, these simulations can take an impractical amount of computational time. Therefore, many methods have been developed that approximate sample paths of the underlying stochastic process and estimate the solution of the CME. A prominent class of these methods include hybrid methods that partition the set of species and the set of reactions into discrete and continuous subsets. Such amore » partition separates the dynamics into a discrete and a continuous part. Simulating such a stochastic process can be computationally much easier than simulating the exact discrete stochastic process with SSA. Moreover, the quasi-stationary assumption to approximate the dynamics of fast subnetworks can be applied for certain classes of networks. However, as the dynamics of a SRN evolves, these partitions may have to be adapted during the simulation. We develop a hybrid method that approximates the solution of a CME by automatically partitioning the reactions and species sets into discrete and continuous components and applying the quasi-stationary assumption on identifiable fast subnetworks. Our method does not require any user intervention and it adapts to exploit the changing timescale separation between reactions and/or changing magnitudes of copy-numbers of constituent species. We demonstrate the efficiency of the proposed method by considering examples from systems biology and showing that very good approximations to the exact probability distributions can be achieved in significantly less computational time. This is especially the case for systems with oscillatory dynamics, where the system dynamics change considerably throughout the time-period of interest.« less
Adaptive hybrid simulations for multiscale stochastic reaction networks.

PubMed

Hepp, Benjamin; Gupta, Ankit; Khammash, Mustafa

2015-01-21

The probability distribution describing the state of a Stochastic Reaction Network (SRN) evolves according to the Chemical Master Equation (CME). It is common to estimate its solution using Monte Carlo methods such as the Stochastic Simulation Algorithm (SSA). In many cases, these simulations can take an impractical amount of computational time. Therefore, many methods have been developed that approximate sample paths of the underlying stochastic process and estimate the solution of the CME. A prominent class of these methods include hybrid methods that partition the set of species and the set of reactions into discrete and continuous subsets. Such a partition separates the dynamics into a discrete and a continuous part. Simulating such a stochastic process can be computationally much easier than simulating the exact discrete stochastic process with SSA. Moreover, the quasi-stationary assumption to approximate the dynamics of fast subnetworks can be applied for certain classes of networks. However, as the dynamics of a SRN evolves, these partitions may have to be adapted during the simulation. We develop a hybrid method that approximates the solution of a CME by automatically partitioning the reactions and species sets into discrete and continuous components and applying the quasi-stationary assumption on identifiable fast subnetworks. Our method does not require any user intervention and it adapts to exploit the changing timescale separation between reactions and/or changing magnitudes of copy-numbers of constituent species. We demonstrate the efficiency of the proposed method by considering examples from systems biology and showing that very good approximations to the exact probability distributions can be achieved in significantly less computational time. This is especially the case for systems with oscillatory dynamics, where the system dynamics change considerably throughout the time-period of interest.
Design and realization of retina-like three-dimensional imaging based on a MOEMS mirror

NASA Astrophysics Data System (ADS)

Cao, Jie; Hao, Qun; Xia, Wenze; Peng, Yuxin; Cheng, Yang; Mu, Jiaxing; Wang, Peng

2016-07-01

To balance conflicts for high-resolution, large-field-of-view and real-time imaging, a retina-like imaging method based on time-of flight (TOF) is proposed. Mathematical models of 3D imaging based on MOEMS are developed. Based on this method, we perform simulations of retina-like scanning properties, including compression of redundant information and rotation and scaling invariance. To validate the theory, we develop a prototype and conduct relevant experiments. The preliminary results agree well with the simulations.
Development of the dynamic motion simulator of 3D micro-gravity with a combined passive/active suspension system

NASA Technical Reports Server (NTRS)

Yoshida, Kazuya; Hirose, Shigeo; Ogawa, Tadashi

1994-01-01

The establishment of those in-orbit operations like 'Rendez-Vous/Docking' and 'Manipulator Berthing' with the assistance of robotics or autonomous control technology, is essential for the near future space programs. In order to study the control methods, develop the flight models, and verify how the system works, we need a tool or a testbed which enables us to simulate mechanically the micro-gravity environment. There have been many attempts to develop the micro-gravity testbeds, but once the simulation goes into the docking and berthing operation that involves mechanical contacts among multi bodies, the requirement becomes critical. A group at the Tokyo Institute of Technology has proposed a method that can simulate the 3D micro-gravity producing a smooth response to the impact phenomena with relatively simple apparatus. Recently the group carried out basic experiments successfully using a prototype hardware model of the testbed. This paper will present our idea of the 3D micro-gravity simulator and report the results of our initial experiments.
Simulation of Guided Wave Interaction with In-Plane Fiber Waviness

NASA Technical Reports Server (NTRS)

Leckey, Cara A. C.; Juarez, Peter D.

2016-01-01

Reducing the timeline for certification of composite materials and enabling the expanded use of advanced composite materials for aerospace applications are two primary goals of NASA's Advanced Composites Project (ACP). A key a technical challenge area for accomplishing these goals is the development of rapid composite inspection methods with improved defect characterization capabilities. Ongoing work at NASA Langley is focused on expanding ultrasonic simulation capabilities for composite materials. Simulation tools can be used to guide the development of optimal inspection methods. Custom code based on elastodynamic finite integration technique is currently being developed and implemented to study ultrasonic wave interaction with manufacturing defects, such as in-plane fiber waviness (marcelling). This paper describes details of validation comparisons performed to enable simulation of guided wave propagation in composites containing fiber waviness. Simulation results for guided wave interaction with in-plane fiber waviness are also discussed. The results show that the wavefield is affected by the presence of waviness on both the surface containing fiber waviness, as well as the opposite surface to the location of waviness.
Simulation of guided wave interaction with in-plane fiber waviness

NASA Astrophysics Data System (ADS)

Leckey, Cara A. C.; Juarez, Peter D.

2017-02-01

Reducing the timeline for certification of composite materials and enabling the expanded use of advanced composite materials for aerospace applications are two primary goals of NASA's Advanced Composites Project (ACP). A key a technical challenge area for accomplishing these goals is the development of rapid composite inspection methods with improved defect characterization capabilities. Ongoing work at NASA Langley is focused on expanding ultrasonic simulation capabilities for composite materials. Simulation tools can be used to guide the development of optimal inspection methods. Custom code based on elastodynamic finite integration technique is currently being developed and implemented to study ultrasonic wave interaction with manufacturing defects, such as in-plane fiber waviness (marcelling). This paper describes details of validation comparisons performed to enable simulation of guided wave propagation in composites containing fiber waviness. Simulation results for guided wave interaction with in-plane fiber waviness are also discussed. The results show that the wavefield is affected by the presence of waviness on both the surface containing fiber waviness, as well as the opposite surface to the location of waviness.
LibKiSAO: a Java library for Querying KiSAO.

PubMed

Zhukova, Anna; Adams, Richard; Laibe, Camille; Le Novère, Nicolas

2012-09-24

The Kinetic Simulation Algorithm Ontology (KiSAO) supplies information about existing algorithms available for the simulation of Systems Biology models, their characteristics, parameters and inter-relationships. KiSAO enables the unambiguous identification of algorithms from simulation descriptions. Information about analogous methods having similar characteristics and about algorithm parameters incorporated into KiSAO is desirable for simulation tools. To retrieve this information programmatically an application programming interface (API) for KiSAO is needed. We developed libKiSAO, a Java library to enable querying of the KiSA Ontology. It implements methods to retrieve information about simulation algorithms stored in KiSAO, their characteristics and parameters, and methods to query the algorithm hierarchy and search for similar algorithms providing comparable results for the same simulation set-up. Using libKiSAO, simulation tools can make logical inferences based on this knowledge and choose the most appropriate algorithm to perform a simulation. LibKiSAO also enables simulation tools to handle a wider range of simulation descriptions by determining which of the available methods are similar and can be used instead of the one indicated in the simulation description if that one is not implemented. LibKiSAO enables Java applications to easily access information about simulation algorithms, their characteristics and parameters stored in the OWL-encoded Kinetic Simulation Algorithm Ontology. LibKiSAO can be used by simulation description editors and simulation tools to improve reproducibility of computational simulation tasks and facilitate model re-use.
Realistic soft tissue deformation strategies for real time surgery simulation.

PubMed

Shen, Yunhe; Zhou, Xiangmin; Zhang, Nan; Tamma, Kumar; Sweet, Robert

2008-01-01

A volume-preserving deformation method (VPDM) is developed in complement with the mass-spring method (MSM) to improve the deformation quality of the MSM to model soft tissue in surgical simulation. This method can also be implemented as a stand-alone model. The proposed VPDM satisfies the Newton's laws of motion by obtaining the resultant vectors form an equilibrium condition. The proposed method has been tested in virtual surgery systems with haptic rendering demands.
Multi-Dimensional Full Boltzmann-Neutrino-Radiation Hydrodynamic Simulations and Their Detailed Comparisons with Monte-Carlo Methods in Core Collapse Supernovae

NASA Astrophysics Data System (ADS)

Nagakura, H.; Richers, S.; Ott, C. D.; Iwakami, W.; Furusawa, S.; Sumiyoshi, K.; Yamada, S.; Matsufuru, H.; Imakura, A.

2016-10-01

We have developed a 7-dimensional Full Boltzmann-neutrino-radiation-hydrodynamical code and carried out ab-initio axisymmetric CCSNe simulations. I will talk about main results of our simulations and also discuss current ongoing projects.
Uncertainty in Multimodel Water Flow Simulation Associated with Pedotransfer Functions and Weighing Methods

USDA-ARS?s Scientific Manuscript database

Multimodeling (MM) has been developed during the last decade to improve prediction capability of hydrological models. The MM combined with the pedotransfer functions (PTFs) was successfully applied to soil water flow simulations. This study examined the uncertainty in water content simulations assoc...
Fluid Structure Interaction simulation of heart prosthesis in patient-specific left-ventricle/aorta anatomies

NASA Astrophysics Data System (ADS)

Le, Trung; Borazjani, Iman; Sotiropoulos, Fotis

2009-11-01

In order to test and optimize heart valve prosthesis and enable virtual implantation of other biomedical devices it is essential to develop and validate high-resolution FSI-CFD codes for carrying out simulations in patient-specific geometries. We have developed a powerful numerical methodology for carrying out FSI simulations of cardiovascular flows based on the CURVIB approach (Borazjani, L. Ge, and F. Sotiropoulos, Journal of Computational physics, vol. 227, pp. 7587-7620 2008). We have extended our FSI method to overset grids to handle efficiently more complicated geometries e.g. simulating an MHV implanted in an anatomically realistic aorta and left-ventricle. A compliant, anatomic left-ventricle is modeled using prescribed motion in one domain. The mechanical heart valve is placed inside the second domain i.e. the body-fitted curvilinear mesh of the anatomic aorta. The simulations of an MHV with a left-ventricle model underscore the importance of inflow conditions and ventricular compliance for such simulations and demonstrate the potential of our method as a powerful tool for patient-specific simulations.
Transient Nonequilibrium Molecular Dynamic Simulations of Thermal Conductivity: 1. Simple Fluids

NASA Astrophysics Data System (ADS)

Hulse, R. J.; Rowley, R. L.; Wilding, W. V.

2005-01-01

Thermal conductivity has been previously obtained from molecular dynamics (MD) simulations using either equilibrium (EMD) simulations (from Green--Kubo equations) or from steady-state nonequilibrium (NEMD) simulations. In the case of NEMD, either boundary-driven steady states are simulated or constrained equations of motion are used to obtain steady-state heat transfer rates. Like their experimental counterparts, these nonequilibrium steady-state methods are time consuming and may have convection problems. Here we report a new transient method developed to provide accurate thermal conductivity predictions from MD simulations. In the proposed MD method, molecules that lie within a specified volume are instantaneously heated. The temperature decay of the system of molecules inside the heated volume is compared to the solution of the transient energy equation, and the thermal diffusivity is regressed. Since the density of the fluid is set in the simulation, only the isochoric heat capacity is needed in order to obtain the thermal conductivity. In this study the isochoric heat capacity is determined from energy fluctuations within the simulated fluid. The method is valid in the liquid, vapor, and critical regions. Simulated values for the thermal conductivity of a Lennard-Jones (LJ) fluid were obtained using this new method over a temperature range of 90 to 900 K and a density range of 1-35 kmol · m-3. These values compare favorably with experimental values for argon. The new method has a precision of ±10%. Compared to other methods, the algorithm is quick, easy to code, and applicable to small systems, making the simulations very efficient.

A simulation model of IT risk on program trading

NASA Astrophysics Data System (ADS)

Xia, Bingying; Jiang, Wenbao; Luo, Guangxuan

2015-12-01

The biggest difficulty for Program trading IT risk measures lies in the loss of data, in view of this situation, the current scholars approach is collecting court, network and other public media such as all kinds of accident of IT both at home and abroad for data collection, and the loss of IT risk quantitative analysis based on this database. However, the IT risk loss database established by this method can only fuzzy reflect the real situation and not for real to make fundamental explanation. In this paper, based on the study of the concept and steps of the MC simulation, we use computer simulation method, by using the MC simulation method in the "Program trading simulation system" developed by team to simulate the real programming trading and get the IT risk loss of data through its IT failure experiment, at the end of the article, on the effectiveness of the experimental data is verified. In this way, better overcome the deficiency of the traditional research method and solves the problem of lack of IT risk data in quantitative research. More empirically provides researchers with a set of simulation method are used to study the ideas and the process template.
Ground simulation of wide frequency band angular vibration for Lander's optic sensors

NASA Astrophysics Data System (ADS)

Xing, Zhigang; Xiang, Jianwei; Zheng, Gangtie

2017-11-01

To guide a lander of Moon or Mars exploration spacecraft during the stage of descent onto a desired place, optic sensors have been chosen to take the task, which include optic cameras and laser distance meters. However, such optic sensors are sensitive to vibrations, especially angular vibrations, from the lander. To reduce the risk of abnormal function and ensure the performance of optic sensors, ground simulations are necessary. More importantly, the simulations can be used as a method for examining the sensor performance and finding possible improvement on the sensor design. In the present paper, we proposed an angular vibration simulation method during the landing. This simulation method has been realized into product and applied to optic sensor tests for the moon lander. This simulator can generate random angular vibration in a frequency range from 0 to 2000Hz, the control precision is +/-1dB, and the linear translational speed can be set to the required descent speed. The operation and data processing methods of this developed simulator are the same as a normal shake table. The analysis and design methods are studied in the present paper, and test results are also provided.
GPU-based Efficient Realistic Techniques for Bleeding and Smoke Generation in Surgical Simulators

PubMed Central

Halic, Tansel; Sankaranarayanan, Ganesh; De, Suvranu

2010-01-01

Background In actual surgery, smoke and bleeding due to cautery processes, provide important visual cues to the surgeon which have been proposed as factors in surgical skill assessment. While several virtual reality (VR)-based surgical simulators have incorporated effects of bleeding and smoke generation, they are not realistic due to the requirement of real time performance. To be interactive, visual update must be performed at least 30 Hz and haptic (touch) information must be refreshed at 1 kHz. Simulation of smoke and bleeding is, therefore, either ignored or simulated using highly simplified techniques since other computationally intensive processes compete for the available CPU resources. Methods In this work, we develop a novel low-cost method to generate realistic bleeding and smoke in VR-based surgical simulators which outsources the computations to the graphical processing unit (GPU), thus freeing up the CPU for other time-critical tasks. This method is independent of the complexity of the organ models in the virtual environment. User studies were performed using 20 subjects to determine the visual quality of the simulations compared to real surgical videos. Results The smoke and bleeding simulation were implemented as part of a Laparoscopic Adjustable Gastric Banding (LAGB) simulator. For the bleeding simulation, the original implementation using the shader did not incur in noticeable overhead. However, for smoke generation, an I/O (Input/Output) bottleneck was observed and two different methods were developed to overcome this limitation. Based on our benchmark results, a buffered approach performed better than a pipelined approach and could support up to 15 video streams in real time. Human subject studies showed that the visual realism of the simulations were as good as in real surgery (median rating of 4 on a 5-point Likert scale). Conclusions Based on the performance results and subject study, both bleeding and smoke simulations were concluded to be efficient, highly realistic and well suited in VR-based surgical simulators. PMID:20878651
Generalizing Gillespie’s Direct Method to Enable Network-Free Simulations

DOE PAGES

Suderman, Ryan T.; Mitra, Eshan David; Lin, Yen Ting; ...

2018-03-28

Gillespie’s direct method for stochastic simulation of chemical kinetics is a staple of computational systems biology research. However, the algorithm requires explicit enumeration of all reactions and all chemical species that may arise in the system. In many cases, this is not feasible due to the combinatorial explosion of reactions and species in biological networks. Rule-based modeling frameworks provide a way to exactly represent networks containing such combinatorial complexity, and generalizations of Gillespie’s direct method have been developed as simulation engines for rule-based modeling languages. Here, we provide both a high-level description of the algorithms underlying the simulation engines, termedmore » network-free simulation algorithms, and how they have been applied in systems biology research. We also define a generic rule-based modeling framework and describe a number of technical details required for adapting Gillespie’s direct method for network-free simulation. Lastly, we briefly discuss potential avenues for advancing network-free simulation and the role they continue to play in modeling dynamical systems in biology.« less
Generalizing Gillespie’s Direct Method to Enable Network-Free Simulations

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

Suderman, Ryan T.; Mitra, Eshan David; Lin, Yen Ting

Gillespie’s direct method for stochastic simulation of chemical kinetics is a staple of computational systems biology research. However, the algorithm requires explicit enumeration of all reactions and all chemical species that may arise in the system. In many cases, this is not feasible due to the combinatorial explosion of reactions and species in biological networks. Rule-based modeling frameworks provide a way to exactly represent networks containing such combinatorial complexity, and generalizations of Gillespie’s direct method have been developed as simulation engines for rule-based modeling languages. Here, we provide both a high-level description of the algorithms underlying the simulation engines, termedmore » network-free simulation algorithms, and how they have been applied in systems biology research. We also define a generic rule-based modeling framework and describe a number of technical details required for adapting Gillespie’s direct method for network-free simulation. Lastly, we briefly discuss potential avenues for advancing network-free simulation and the role they continue to play in modeling dynamical systems in biology.« less
Finite Element Modelling and Analysis of Conventional Pultrusion Processes

NASA Astrophysics Data System (ADS)

Akishin, P.; Barkanov, E.; Bondarchuk, A.

2015-11-01

Pultrusion is one of many composite manufacturing techniques and one of the most efficient methods for producing fiber reinforced polymer composite parts with a constant cross-section. Numerical simulation is helpful for understanding the manufacturing process and developing scientific means for the pultrusion tooling design. Numerical technique based on the finite element method has been developed for the simulation of pultrusion processes. It uses the general purpose finite element software ANSYS Mechanical. It is shown that the developed technique predicts the temperature and cure profiles, which are in good agreement with those published in the open literature.
Simulation of patient flow in multiple healthcare units using process and data mining techniques for model identification.

PubMed

Kovalchuk, Sergey V; Funkner, Anastasia A; Metsker, Oleg G; Yakovlev, Aleksey N

2018-06-01

An approach to building a hybrid simulation of patient flow is introduced with a combination of data-driven methods for automation of model identification. The approach is described with a conceptual framework and basic methods for combination of different techniques. The implementation of the proposed approach for simulation of the acute coronary syndrome (ACS) was developed and used in an experimental study. A combination of data, text, process mining techniques, and machine learning approaches for the analysis of electronic health records (EHRs) with discrete-event simulation (DES) and queueing theory for the simulation of patient flow was proposed. The performed analysis of EHRs for ACS patients enabled identification of several classes of clinical pathways (CPs) which were used to implement a more realistic simulation of the patient flow. The developed solution was implemented using Python libraries (SimPy, SciPy, and others). The proposed approach enables more a realistic and detailed simulation of the patient flow within a group of related departments. An experimental study shows an improved simulation of patient length of stay for ACS patient flow obtained from EHRs in Almazov National Medical Research Centre in Saint Petersburg, Russia. The proposed approach, methods, and solutions provide a conceptual, methodological, and programming framework for the implementation of a simulation of complex and diverse scenarios within a flow of patients for different purposes: decision making, training, management optimization, and others. Copyright © 2018 Elsevier Inc. All rights reserved.
MAESTRO: Methods and Advanced Equipment for Simulation and Treatment in Radio-Oncology

NASA Astrophysics Data System (ADS)

Barthe, Jean; Hugon, Régis; Nicolai, Jean Philippe

2007-12-01

The integrated project MAESTRO (Methods and Advanced Equipment for Simulation and Treatment in Radio-Oncology) under contract with the European Commission in life sciences FP6 (LSHC-CT-2004-503564), concerns innovative research to develop and validate in clinical conditions, advanced methods and equipment needed in cancer treatment for new modalities in high-conformal external radiotherapy using electrons, photons and protons beams of high energy.
INTEGRATING DATA ANALYTICS AND SIMULATION METHODS TO SUPPORT MANUFACTURING DECISION MAKING

PubMed Central

Kibira, Deogratias; Hatim, Qais; Kumara, Soundar; Shao, Guodong

2017-01-01

Modern manufacturing systems are installed with smart devices such as sensors that monitor system performance and collect data to manage uncertainties in their operations. However, multiple parameters and variables affect system performance, making it impossible for a human to make informed decisions without systematic methodologies and tools. Further, the large volume and variety of streaming data collected is beyond simulation analysis alone. Simulation models are run with well-prepared data. Novel approaches, combining different methods, are needed to use this data for making guided decisions. This paper proposes a methodology whereby parameters that most affect system performance are extracted from the data using data analytics methods. These parameters are used to develop scenarios for simulation inputs; system optimizations are performed on simulation data outputs. A case study of a machine shop demonstrates the proposed methodology. This paper also reviews candidate standards for data collection, simulation, and systems interfaces. PMID:28690363
Simulated maximum likelihood method for estimating kinetic rates in gene expression.

PubMed

Tian, Tianhai; Xu, Songlin; Gao, Junbin; Burrage, Kevin

2007-01-01

Kinetic rate in gene expression is a key measurement of the stability of gene products and gives important information for the reconstruction of genetic regulatory networks. Recent developments in experimental technologies have made it possible to measure the numbers of transcripts and protein molecules in single cells. Although estimation methods based on deterministic models have been proposed aimed at evaluating kinetic rates from experimental observations, these methods cannot tackle noise in gene expression that may arise from discrete processes of gene expression, small numbers of mRNA transcript, fluctuations in the activity of transcriptional factors and variability in the experimental environment. In this paper, we develop effective methods for estimating kinetic rates in genetic regulatory networks. The simulated maximum likelihood method is used to evaluate parameters in stochastic models described by either stochastic differential equations or discrete biochemical reactions. Different types of non-parametric density functions are used to measure the transitional probability of experimental observations. For stochastic models described by biochemical reactions, we propose to use the simulated frequency distribution to evaluate the transitional density based on the discrete nature of stochastic simulations. The genetic optimization algorithm is used as an efficient tool to search for optimal reaction rates. Numerical results indicate that the proposed methods can give robust estimations of kinetic rates with good accuracy.
Data Analysis Approaches for the Risk-Informed Safety Margins Characterization Toolkit

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

Mandelli, Diego; Alfonsi, Andrea; Maljovec, Daniel P.

2016-09-01

In the past decades, several numerical simulation codes have been employed to simulate accident dynamics (e.g., RELAP5-3D, RELAP-7, MELCOR, MAAP). In order to evaluate the impact of uncertainties into accident dynamics, several stochastic methodologies have been coupled with these codes. These stochastic methods range from classical Monte-Carlo and Latin Hypercube sampling to stochastic polynomial methods. Similar approaches have been introduced into the risk and safety community where stochastic methods (such as RAVEN, ADAPT, MCDET, ADS) have been coupled with safety analysis codes in order to evaluate the safety impact of timing and sequencing of events. These approaches are usually calledmore » Dynamic PRA or simulation-based PRA methods. These uncertainties and safety methods usually generate a large number of simulation runs (database storage may be on the order of gigabytes or higher). The scope of this paper is to present a broad overview of methods and algorithms that can be used to analyze and extract information from large data sets containing time dependent data. In this context, “extracting information” means constructing input-output correlations, finding commonalities, and identifying outliers. Some of the algorithms presented here have been developed or are under development within the RAVEN statistical framework.« less
Molecular dynamics study of solid-liquid heat transfer and passive liquid flow

NASA Astrophysics Data System (ADS)

Yesudasan Daisy, Sumith

High heat flux removal is a challenging problem in boilers, electronics cooling, concentrated photovoltaic and other power conversion devices. Heat transfer by phase change is one of the most efficient mechanisms for removing heat from a solid surface. Futuristic electronic devices are expected to generate more than 1000 W/cm2 of heat. Despite the advancements in microscale and nanoscale manufacturing, the maximum passive heat flux removal has been 300 W/cm2 in pool boiling. Such limitations can be overcome by developing nanoscale thin-film evaporation based devices, which however require a better understanding of surface interactions and liquid vapor phase change process. Evaporation based passive flow is an inspiration from the transpiration process that happens in trees. If we can mimic this process and develop heat removal devices, then we can develop efficient cooling devices. The existing passive flow based cooling devices still needs improvement to meet the future demands. To improve the efficiency and capacity of these devices, we need to explore and quantify the passive flow happening at nanoscales. Experimental techniques have not advanced enough to study these fundamental phenomena at the nanoscale, an alternative method is to perform theoretical study at nanoscales. Molecular dynamics (MD) simulation is a widely accepted powerful tool for studying a range of fundamental and engineering problems. MD simulations can be utilized to study the passive flow mechanism and heat transfer due to it. To study passive flow using MD, apart from the conventional methods available in MD, we need to have methods to simulate the heat transfer between solid and liquid, local pressure, surface tension, density, temperature calculation methods, realistic boundary conditions, etc. Heat transfer between solid and fluids has been a challenging area in MD simulations, and has only been minimally explored (especially for a practical fluid like water). Conventionally, an equilibrium canonical ensemble (NVT) is simulated using thermostat algorithms. For research in heat transfer involving solid liquid interaction, we need to perform non equilibrium MD (NEMD) simulations. In such NEMD simulations, the methods used for simulating heating from a surface is very important and must capture proper physics and thermodynamic properties. Development of MD simulation techniques to simulate solid-liquid heating and the study of fundamental mechanism of passive flow is the main focus of this thesis. An accurate surface-heating algorithm was developed for water which can now allow the study of a whole new set of fundamental heat transfer problems at the nanoscale like surface heating/cooling of droplets, thin-films, etc. The developed algorithm is implemented in the in-house developed C++ MD code. A direct two dimensional local pressure estimation algorithm is also formulated and implemented in the code. With this algorithm, local pressure of argon and platinum interaction is studied. Also, the surface tension of platinum-argon (solid-liquid) was estimated directly from the MD simulations for the first time. Contact angle estimation studies of water on platinum, and argon on platinum were also performed. A thin film of argon is kept above platinum plate and heated in the middle region, leading to the evaporation and pressure reduction thus creating a strong passive flow in the near surface region. This observed passive liquid flow is characterized by estimating the pressure, density, velocity and surface tension using Eulerian mapping method. Using these simulation, we have demonstrated the fundamental nature and origin of surface-driven passive flow. Heat flux removed from the surface is also estimated from the results, which shows a significant improvement can be achieved in thermal management of electronic devices by taking advantage of surface-driven strong passive liquid flow. Further, the local pressure of water on silicon di-oxide surface is estimated using the LAMMPS atomic to continuum (ATC) package towards the goal of simulating the passive flow in water.
Launch Vehicle Ascent Trajectory Simulation Using the Program to Optimize Simulated Trajectories II (POST2)

NASA Technical Reports Server (NTRS)

Lugo, Rafael A.; Shidner, Jeremy D.; Powell, Richard W.; Marsh, Steven M.; Hoffman, James A.; Litton, Daniel K.; Schmitt, Terri L.

2017-01-01

The Program to Optimize Simulated Trajectories II (POST2) has been continuously developed for over 40 years and has been used in many flight and research projects. Recently, there has been an effort to improve the POST2 architecture by promoting modularity, flexibility, and ability to support multiple simultaneous projects. The purpose of this paper is to provide insight into the development of trajectory simulation in POST2 by describing methods and examples of various improved models for a launch vehicle liftoff and ascent.
Aviation Safety Program Atmospheric Environment Safety Technologies (AEST) Project

NASA Technical Reports Server (NTRS)

Colantonio, Ron

2011-01-01

Engine Icing: Characterization and Simulation Capability: Develop knowledge bases, analysis methods, and simulation tools needed to address the problem of engine icing; in particular, ice-crystal icing Airframe Icing Simulation and Engineering Tool Capability: Develop and demonstrate 3-D capability to simulate and model airframe ice accretion and related aerodynamic performance degradation for current and future aircraft configurations in an expanded icing environment that includes freezing drizzle/rain Atmospheric Hazard Sensing and Mitigation Technology Capability: Improve and expand remote sensing and mitigation of hazardous atmospheric environments and phenomena
Molecular simulations of diffusion in electrolytes

NASA Astrophysics Data System (ADS)

Wheeler, Dean Richard

This work demonstrates new methodologies for simulating multicomponent diffusion in concentrated solutions using molecular dynamics (MD). Experimental diffusion data for concentrated multicomponent solutions are often lacking, as are accurate methods of predicting diffusion for nonideal solutions. MD can be a viable means of understanding and predicting multicomponent diffusion. While there have been several prior reports of MD simulations of mutual diffusion, no satisfactory expressions for simulating Stefan-Maxwell diffusivities for an arbitrary number of species exist. The approaches developed here allow for the computation of a full diffusion matrix for any number of species in both nonequilibrium and equilibrium MD ensembles. Our nonequilibrium approach is based on the application of constant external fields to drive species diffusion. Our equilibrium approach uses a newly developed Green-Kubo formula for Stefan-Maxwell diffusivities. In addition, as part of this work, we demonstrate a widely applicable means of increasing the computational efficiency of the Ewald sum, a technique for handling long-range Coulombic interactions in simulations. The theoretical development is applicable to any solution which can be simulated using MD; nevertheless, our primary interest is in electrochemical applications. To this end, the methods are tested by simulations of aqueous salt solutions and lithium-battery electrolytes. KCl and NaCl aqueous solutions were simulated over the concentration range 1 to 4 molal. Intermolecular-potential models were parameterized for these transport-based simulations. This work is the first to simulate all three independent diffusion coefficients for aqueous NaCl and KCl solutions. The results show that the nonequilibrium and equilibrium methods are consistent with each other, and in moderate agreement with experiment. We simulate lithium-battery electrolytes containing LiPF6 in propylene carbonate and mixed ethylene carbonate-dimethyl carbonate solvents. As with the aqueous-solution work, potential parameters were generated for these molecules. These nonaqueous electrolytes demonstrate rich transport behavior, which the simulations are able to reproduce qualitatively. In a mixed-solvent simulation we regress all six independent transport coefficients. The simulations show that strong ion pairing is responsible for the increase in viscosity and maximum in conductivity as ion concentrations are increased.
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.
Fractals: To Know, to Do, to Simulate.

ERIC Educational Resources Information Center

Talanquer, Vicente; Irazoque, Glinda

1993-01-01

Discusses the development of fractal theory and suggests fractal aggregates as an attractive alternative for introducing fractal concepts. Describes methods for producing metallic fractals and a computer simulation for drawing fractals. (MVL)
The design of real time infrared image generation software based on Creator and Vega

NASA Astrophysics Data System (ADS)

Wang, Rui-feng; Wu, Wei-dong; Huo, Jun-xiu

2013-09-01

Considering the requirement of high reality and real-time quality dynamic infrared image of an infrared image simulation, a method to design real-time infrared image simulation application on the platform of VC++ is proposed. This is based on visual simulation software Creator and Vega. The functions of Creator are introduced simply, and the main features of Vega developing environment are analyzed. The methods of infrared modeling and background are offered, the designing flow chart of the developing process of IR image real-time generation software and the functions of TMM Tool and MAT Tool and sensor module are explained, at the same time, the real-time of software is designed.
Simulation of violent free surface flow by AMR method

NASA Astrophysics Data System (ADS)

Hu, Changhong; Liu, Cheng

2018-05-01

A novel CFD approach based on adaptive mesh refinement (AMR) technique is being developed for numerical simulation of violent free surface flows. CIP method is applied to the flow solver and tangent of hyperbola for interface capturing with slope weighting (THINC/SW) scheme is implemented as the free surface capturing scheme. The PETSc library is adopted to solve the linear system. The linear solver is redesigned and modified to satisfy the requirement of the AMR mesh topology. In this paper, our CFD method is outlined and newly obtained results on numerical simulation of violent free surface flows are presented.
Performance issues for iterative solvers in device simulation

NASA Technical Reports Server (NTRS)

Fan, Qing; Forsyth, P. A.; Mcmacken, J. R. F.; Tang, Wei-Pai

1994-01-01

Due to memory limitations, iterative methods have become the method of choice for large scale semiconductor device simulation. However, it is well known that these methods still suffer from reliability problems. The linear systems which appear in numerical simulation of semiconductor devices are notoriously ill-conditioned. In order to produce robust algorithms for practical problems, careful attention must be given to many implementation issues. This paper concentrates on strategies for developing robust preconditioners. In addition, effective data structures and convergence check issues are also discussed. These algorithms are compared with a standard direct sparse matrix solver on a variety of problems.

Accurate low-cost methods for performance evaluation of cache memory systems

NASA Technical Reports Server (NTRS)

Laha, Subhasis; Patel, Janak H.; Iyer, Ravishankar K.

1988-01-01

Methods of simulation based on statistical techniques are proposed to decrease the need for large trace measurements and for predicting true program behavior. Sampling techniques are applied while the address trace is collected from a workload. This drastically reduces the space and time needed to collect the trace. Simulation techniques are developed to use the sampled data not only to predict the mean miss rate of the cache, but also to provide an empirical estimate of its actual distribution. Finally, a concept of primed cache is introduced to simulate large caches by the sampling-based method.
Methods and tools for profiling and control of distributed systems

NASA Astrophysics Data System (ADS)

Sukharev, R.; Lukyanchikov, O.; Nikulchev, E.; Biryukov, D.; Ryadchikov, I.

2018-02-01

This article is devoted to the topic of profiling and control of distributed systems. Distributed systems have a complex architecture, applications are distributed among various computing nodes, and many network operations are performed. Therefore, today it is important to develop methods and tools for profiling distributed systems. The article analyzes and standardizes methods for profiling distributed systems that focus on simulation to conduct experiments and build a graph model of the system. The theory of queueing networks is used for simulation modeling of distributed systems, receiving and processing user requests. To automate the above method of profiling distributed systems the software application was developed with a modular structure and similar to a SCADA-system.
Self-Reflection of Video-Recorded High-Fidelity Simulations and Development of Clinical Judgment.

PubMed

Bussard, Michelle E

2016-09-01

Nurse educators are increasingly using high-fidelity simulators to improve prelicensure nursing students' ability to develop clinical judgment. Traditionally, oral debriefing sessions have immediately followed the simulation scenarios as a method for students to connect theory to practice and therefore develop clinical judgment. Recently, video recording of the simulation scenarios is being incorporated. This qualitative, interpretive description study was conducted to identify whether self-reflection on video-recorded high-fidelity simulation (HFS) scenarios helped prelicensure nursing students to develop clinical judgment. Tanner's clinical judgment model was the framework for this study. Four themes emerged from this study: Confidence, Communication, Decision Making, and Change in Clinical Practice. This study indicated that self-reflection of video-recorded HFS scenarios is beneficial for prelicensure nursing students to develop clinical judgment. [J Nurs Educ. 2016;55(9):522-527.]. Copyright 2016, SLACK Incorporated.
An Embedded Statistical Method for Coupling Molecular Dynamics and Finite Element Analyses

NASA Technical Reports Server (NTRS)

Saether, E.; Glaessgen, E.H.; Yamakov, V.

2008-01-01

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

NASA Astrophysics Data System (ADS)

Shankla, Varsha; Pokrajac, David D.; Weinstein, Susan P.; DeLeo, Michael; Tuite, Catherine; Roth, Robyn; Conant, Emily F.; Maidment, Andrew D.; Bakic, Predrag R.

2014-03-01

An automated method has been developed to insert realistic clusters of simulated microcalcifications (MCs) into computer models of breast anatomy. This algorithm has been developed as part of a virtual clinical trial (VCT) software pipeline, which includes the simulation of breast anatomy, mechanical compression, image acquisition, image processing, display and interpretation. An automated insertion method has value in VCTs involving large numbers of images. The insertion method was designed to support various insertion placement strategies, governed by probability distribution functions (pdf). The pdf can be predicated on histological or biological models of tumor growth, or estimated from the locations of actual calcification clusters. To validate the automated insertion method, a 2-AFC observer study was designed to compare two placement strategies, undirected and directed. The undirected strategy could place a MC cluster anywhere within the phantom volume. The directed strategy placed MC clusters within fibroglandular tissue on the assumption that calcifications originate from epithelial breast tissue. Three radiologists were asked to select between two simulated phantom images, one from each placement strategy. Furthermore, questions were posed to probe the rationale behind the observer's selection. The radiologists found the resulting cluster placement to be realistic in 92% of cases, validating the automated insertion method. There was a significant preference for the cluster to be positioned on a background of adipose or mixed adipose/fibroglandular tissues. Based upon these results, this automated lesion placement method will be included in our VCT simulation pipeline.
Development of cost-effective surfactant flooding technology. Annual report for the period, September 30, 1993--September 29, 1994

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

Pope, G.; Sepehrnoori, K.

1995-08-01

This research consists of the parallel development of a new chemical flooding simulator and the application of our existing UTCHEM simulation code to model surfactant flooding. The new code is based upon a completely new numerical method that combines for the first time higher-order finite-difference methods, flux limiters, and implicit algorithms. Results indicate that this approach has significant advantages in some problems and will likely enable us to simulate much larger and more realistic chemical floods once it is fully developed. Additional improvements have also been made to the UTCHEM code, and it has been applied to the study ofmore » stochastic reservoirs with and without horizontal wells to evaluate methods to reduce the cost and risk of surfactant flooding. During the second year of this contract, we have already made significant progress on both of these tasks and are ahead of schedule on both of them.« less
An Auxiliary Method To Reduce Potential Adverse Impacts Of Projected Land Developments: Subwatershed Prioritization

EPA Science Inventory

An index based method is developed that ranks the subwatersheds of a watershed based on their relative impacts on watershed response to anticipated land developments, and then applied to an urbanizing watershed in Eastern Pennsylvania. Simulations with a semi-distributed hydrolo...
Transfer of training and simulator qualification or myth and folklore in helicopter simulation

NASA Technical Reports Server (NTRS)

Dohme, Jack

1992-01-01

Transfer of training studies at Fort Rucker using the backward-transfer paradigm have shown that existing flight simulators are not entirely adequate for meeting training requirements. Using an ab initio training research simulator, a simulation of the UH-1, training effectiveness ratios were developed. The data demonstrate it to be a cost-effective primary trainer. A simulator qualification method was suggested in which a combination of these transfer-of-training paradigms is used to determine overall simulator fidelity and training effectiveness.
METHODS OF DETERMINING PUPIL READINESS FOR SPECIFIC UNITS OF INSTRUCTION PRESENTED THROUGH SIMULATED ENVIRONMENT MEDIA.

ERIC Educational Resources Information Center

PLUMPTON, RUSSEL A.

THE METHODS FOR DETERMINING PUPIL READINESS WERE STUDIED TO DEVELOP CRITERIA FOR PUPIL PARTICIPATION IN SIMULATED ENVIRONMENT LEARNING UNITS. THE LEARNING UNITS WERE SUBPROJECTS OF COOPERATIVE RESEARCH PROJECT NUMBER 1948 (ED 003 024). EACH OF THREE UNITS IN THE PROJECT WAS EXAMINED FOR PUPIL READINESS. TEST BATTERIES WERE ASSEMBLED AND…
Validity of a Simulation Game as a Method for History Teaching

ERIC Educational Resources Information Center

Corbeil, Pierre; Laveault, Dany

2011-01-01

The aim of this research is, first, to determine the validity of a simulation game as a method of teaching and an instrument for the development of reasoning and, second, to study the relationship between learning and students' behavior toward games. The participants were college students in a History of International Relations course, with two…
The Relationship between Method of Clinical Instruction in Radiography and Scores on the American Registry of Radiologic Technologists Certification Examination.

ERIC Educational Resources Information Center

Dowd, Steven B.

An examination was made of the relationship between clinical grade based on simulation and a subsequent outcome measurement, the national certification examination in radiography. Although the new "Essentials" developed by the Joint Review Committee in Education in Radiologic Technology discouraged use of simulation, the method had…
Integrating Simulation Scenarios and Clinical Practices Guided by Concepts of Translational Medicine

ERIC Educational Resources Information Center

Yang, Jing; Huang, Si-min; Li, Ze-jian; Feng, Lie; Lu, Chun-ting

2018-01-01

Purpose: To develop a novel method for closely and effectively integrating simulation scenarios and clinical practices to improve clinical skills training in the concepts of translational medicine. Methods: Forty-two and 38 third-year medical students in the classes of 2010 and 2009 at Jinan University were selected as an observation group and a…
Probabilistic composite micromechanics

NASA Technical Reports Server (NTRS)

Stock, T. A.; Bellini, P. X.; Murthy, P. L. N.; Chamis, C. C.

1988-01-01

Probabilistic composite micromechanics methods are developed that simulate expected uncertainties in unidirectional fiber composite properties. These methods are in the form of computational procedures using Monte Carlo simulation. A graphite/epoxy unidirectional composite (ply) is studied to demonstrate fiber composite material properties at the micro level. Regression results are presented to show the relative correlation between predicted and response variables in the study.
Research in Distance Education: A System Modeling Approach.

ERIC Educational Resources Information Center

Saba, Farhad; Twitchell, David

1988-01-01

Describes how a computer simulation research method can be used for studying distance education systems. Topics discussed include systems research in distance education; a technique of model development using the System Dynamics approach and DYNAMO simulation language; and a computer simulation of a prototype model. (18 references) (LRW)
Development of cost-effective surfactant flooding technology, Quarterly report, October 1995--December 1995

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

Pope, G.A.; Sepehrnoori, K.

1995-12-31

The objective of this research is to develop cost-effective surfactant flooding technology by using simulation studies to evaluate and optimize alternative design strategies taking into account reservoir characteristics process chemistry, and process design options such as horizontal wells. Task 1 is the development of an improved numerical method for our simulator that will enable us to solve a wider class of these difficult simulation problems accurately and affordably. Task 2 is the application of this simulator to the optimization of surfactant flooding to reduce its risk and cost. In this quarter, we have continued working on Task 2 to optimizemore » surfactant flooding design and have included economic analysis to the optimization process. An economic model was developed using a spreadsheet and the discounted cash flow (DCF) method of economic analysis. The model was designed specifically for a domestic onshore surfactant flood and has been used to economically evaluate previous work that used a technical approach to optimization. The DCF model outputs common economic decision making criteria, such as net present value (NPV), internal rate of return (IRR), and payback period.« less
Numerical simulation for the air entrainment of aerated flow with an improved multiphase SPH model

NASA Astrophysics Data System (ADS)

Wan, Hang; Li, Ran; Pu, Xunchi; Zhang, Hongwei; Feng, Jingjie

2017-11-01

Aerated flow is a complex hydraulic phenomenon that exists widely in the field of environmental hydraulics. It is generally characterised by large deformation and violent fragmentation of the free surface. Compared to Euler methods (volume of fluid (VOF) method or rigid-lid hypothesis method), the existing single-phase Smooth Particle Hydrodynamics (SPH) method has performed well for solving particle motion. A lack of research on interphase interaction and air concentration, however, has affected the application of SPH model. In our study, an improved multiphase SPH model is presented to simulate aeration flows. A drag force was included in the momentum equation to ensure accuracy of the air particle slip velocity. Furthermore, a calculation method for air concentration is developed to analyse the air entrainment characteristics. Two studies were used to simulate the hydraulic and air entrainment characteristics. And, compared with the experimental results, the simulation results agree with the experimental results well.
Electric potential calculation in molecular simulation of electric double layer capacitors

NASA Astrophysics Data System (ADS)

Wang, Zhenxing; Olmsted, David L.; Asta, Mark; Laird, Brian B.

2016-11-01

For the molecular simulation of electric double layer capacitors (EDLCs), a number of methods have been proposed and implemented to determine the one-dimensional electric potential profile between the two electrodes at a fixed potential difference. In this work, we compare several of these methods for a model LiClO4-acetonitrile/graphite EDLC simulated using both the traditional fixed-charged method (FCM), in which a fixed charge is assigned a priori to the electrode atoms, or the recently developed constant potential method (CPM) (2007 J. Chem. Phys. 126 084704), where the electrode charges are allowed to fluctuate to keep the potential fixed. Based on an analysis of the full three-dimensional electric potential field, we suggest a method for determining the averaged one-dimensional electric potential profile that can be applied to both the FCM and CPM simulations. Compared to traditional methods based on numerically solving the one-dimensional Poisson’s equation, this method yields better accuracy and no supplemental assumptions.
NASA Workshop on Computational Structural Mechanics 1987, part 2

NASA Technical Reports Server (NTRS)

Sykes, Nancy P. (Editor)

1989-01-01

Advanced methods and testbed/simulator development topics are discussed. Computational Structural Mechanics (CSM) testbed architecture, engine structures simulation, applications to laminate structures, and a generic element processor are among the topics covered.
A brief history of the development of mannequin simulators for clinical education and training

PubMed Central

Cooper, J; Taqueti, V

2004-01-01

Simulation for medical and healthcare applications, although still in a relatively nascent stage of development, already has a history that can inform the process of further research and dissemination. The development of mannequin simulators used for education, training, and research is reviewed, tracing the motivations, evolution to commercial availability, and efforts toward assessment of efficacy of those for teaching cardiopulmonary resuscitation, cardiology skills, anaesthesia clinical skills, and crisis management. A brief overview of procedural simulators and part-task trainers is also presented, contrasting the two domains and suggesting that a thorough history of the 20+ types of simulator technologies would provide a useful overview and perspective. There has been relatively little cross fertilisation of ideas and methods between the two simulator domains. Enhanced interaction between investigators and integration of simulation technologies would be beneficial for the dissemination of the concepts and their applications. PMID:15465949
Ef: Software for Nonrelativistic Beam Simulation by Particle-in-Cell Algorithm

NASA Astrophysics Data System (ADS)

Boytsov, A. Yu.; Bulychev, A. A.

2018-04-01

Understanding of particle dynamics is crucial in construction of electron guns, ion sources and other types of nonrelativistic beam devices. Apart from external guiding and focusing systems, a prominent role in evolution of such low-energy beams is played by particle-particle interaction. Numerical simulations taking into account these effects are typically accomplished by a well-known particle-in-cell method. In practice, for convenient work a simulation program should not only implement this method, but also support parallelization, provide integration with CAD systems and allow access to details of the simulation algorithm. To address the formulated requirements, development of a new open source code - Ef - has been started. It's current features and main functionality are presented. Comparison with several analytical models demonstrates good agreement between the numerical results and the theory. Further development plans are discussed.

Dual Arm Work Package performance estimates and telerobot task network simulation

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

Draper, J.V.; Blair, L.M.

1997-02-01

This paper describes the methodology and results of a network simulation study of the Dual Arm Work Package (DAWP), to be employed for dismantling the Argonne National Laboratory CP-5 reactor. The development of the simulation model was based upon the results of a task analysis for the same system. This study was performed by the Oak Ridge National Laboratory (ORNL), in the Robotics and Process Systems Division. Funding was provided the US Department of Energy`s Office of Technology Development, Robotics Technology Development Program (RTDP). The RTDP is developing methods of computer simulation to estimate telerobotic system performance. Data were collectedmore » to provide point estimates to be used in a task network simulation model. Three skilled operators performed six repetitions of a pipe cutting task representative of typical teleoperation cutting operations.« less
DEVELOPMENT OF AN INSOLUBLE SALT SIMULANT TO SUPPORT ENHANCED CHEMICAL CLEANING TESTS

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

Eibling, R

The closure process for high level waste tanks at the Savannah River Site will require dissolution of the crystallized salts that are currently stored in many of the tanks. The insoluble residue from salt dissolution is planned to be removed by an Enhanced Chemical Cleaning (ECC) process. Development of a chemical cleaning process requires an insoluble salt simulant to support evaluation tests of different cleaning methods. The Process Science and Engineering section of SRNL has been asked to develop an insoluble salt simulant for use in testing potential ECC processes (HLE-TTR-2007-017). An insoluble salt simulant has been developed based uponmore » the residues from salt dissolution of saltcake core samples from Tank 28F. The simulant was developed for use in testing SRS waste tank chemical cleaning methods. Based on the results of the simulant development process, the following observations were developed: (1) A composition based on the presence of 10.35 grams oxalate and 4.68 grams carbonate per 100 grams solids produces a sufficiently insoluble solids simulant. (2) Aluminum observed in the solids remaining from actual waste salt dissolution tests is probably precipitated from sodium aluminate due to the low hydroxide content of the saltcake. (3) In-situ generation of aluminum hydroxide (by use of aluminate as the Al source) appears to trap additional salts in the simulant in a manner similar to that expected for actual waste samples. (4) Alternative compositions are possible with higher oxalate levels and lower carbonate levels. (5) The maximum oxalate level is limited by the required Na content of the insoluble solids. (6) Periodic mixing may help to limit crystal growth in this type of salt simulant. (7) Long term storage of an insoluble salt simulant is likely to produce a material that can not be easily removed from the storage container. Production of a relatively fresh simulant is best if pumping the simulant is necessary for testing purposes. The insoluble salt simulant described in this report represents the initial attempt to represent the material which may be encountered during final waste removal and tank cleaning. The final selected simulant was produced by heating and evaporation of a salt slurry sample to remove excess water and promote formation and precipitation of solids with solubility characteristics which are consistent with actual tank insoluble salt samples. The exact anion composition of the final product solids is not explicitly known since the chemical components in the final product are distributed between the solid and liquid phases. By combining the liquid phase analyses and total solids analysis with mass balance requirements a calculated composition of assumed simple compounds was obtained and is shown in Table 0-1. Additional improvements to and further characterization of the insoluble salt simulant are possible. During the development of these simulants it was recognized that: (1) Additional waste characterization on the residues from salt dissolution tests with actual waste samples to determine the amount of species such as carbonate, oxalate and aluminosilicate would allow fewer assumptions to be made in constructing an insoluble salt simulant. (2) The tank history will impact the amount and type of insoluble solids that exist in the salt dissolution solids. Varying the method of simulant production (elevated temperature processing time, degree of evaporation, amount of mixing (shear) during preparation, etc.) should be tested.« less
Lattice Boltzmann simulations of heat transfer in fully developed periodic incompressible flows

NASA Astrophysics Data System (ADS)

Wang, Zimeng; Shang, Helen; Zhang, Junfeng

2017-06-01

Flow and heat transfer in periodic structures are of great interest for many applications. In this paper, we carefully examine the periodic features of fully developed periodic incompressible thermal flows, and incorporate them in the lattice Boltzmann method (LBM) for flow and heat transfer simulations. Two numerical approaches, the distribution modification (DM) approach and the source term (ST) approach, are proposed; and they can both be used for periodic thermal flows with constant wall temperature (CWT) and surface heat flux boundary conditions. However, the DM approach might be more efficient, especially for CWT systems since the ST approach requires calculations of the streamwise temperature gradient at all lattice nodes. Several example simulations are conducted, including flows through flat and wavy channels and flows through a square array with circular cylinders. Results are compared to analytical solutions, previous studies, and our own LBM calculations using different simulation techniques (i.e., the one-module simulation vs. the two-module simulation, and the DM approach vs. the ST approach) with good agreement. These simple, however, representative simulations demonstrate the accuracy and usefulness of our proposed LBM methods for future thermal periodic flow simulations.
Atomization simulations using an Eulerian-VOF-Lagrangian method

NASA Technical Reports Server (NTRS)

Chen, Yen-Sen; Shang, Huan-Min; Liaw, Paul; Chen, C. P.

1994-01-01

This paper summarizes the technical development and validation of a multiphase computational fluid dynamics (CFD) numerical method using the volume-of-fluid (VOF) model and a Lagrangian tracking model which can be employed to analyze general multiphase flow problems with free surface mechanism. The gas-liquid interface mass, momentum and energy conservations are modeled by continuum surface mechanisms. A new solution method is developed such that the present VOF model can be applied for all-speed flow regimes. The objectives of the present study are to develop and verify the fractional volume-of-fluid cell partitioning approach into a predictor-corrector algorithm and to demonstrate the effectiveness of the present innovative approach by simulating benchmark problems including the coaxial jet atomization.
Ballistic Simulation Method for Lithium Ion Batteries (BASIMLIB) Using Thick Shell Composites (TSC) in LS-DYNA

DTIC Science & Technology

2016-08-04

BAllistic SImulation Method for Lithium Ion Batteries (BASIMLIB) using Thick Shell Composites (TSC) in LS-DYNA Venkatesh Babu, Dr. Matt Castanier, Dr...Objective • Objective and focus of this work is to develop a – Robust simulation methodology to model lithium - ion based batteries in its module and full...unlimited  Lithium Ion Phosphate (LiFePO4) battery cell, module and pack was modeled in LS-DYNA using both Thin Shell Layer (TSL) and Thick Shell
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.
Rapidly Re-Configurable Flight Simulator Tools for Crew Vehicle Integration Research and Design

NASA Technical Reports Server (NTRS)

Schutte, Paul C.; Trujillo, Anna; Pritchett, Amy R.

2000-01-01

While simulation is a valuable research and design tool, the time and difficulty required to create new simulations (or re-use existing simulations) often limits their application. This report describes the design of the software architecture for the Reconfigurable Flight Simulator (RFS), which provides a robust simulation framework that allows the simulator to fulfill multiple research and development goals. The core of the architecture provides the interface standards for simulation components, registers and initializes components, and handles the communication between simulation components. The simulation components are each a pre-compiled library 'plug-in' module. This modularity allows independent development and sharing of individual simulation components. Additional interfaces can be provided through the use of Object Data/Method Extensions (OD/ME). RFS provides a programmable run-time environment for real-time access and manipulation, and has networking capabilities using the High Level Architecture (HLA).
Rapidly Re-Configurable Flight Simulator Tools for Crew Vehicle Integration Research and Design

NASA Technical Reports Server (NTRS)

Pritchett, Amy R.

2002-01-01

While simulation is a valuable research and design tool, the time and difficulty required to create new simulations (or re-use existing simulations) often limits their application. This report describes the design of the software architecture for the Reconfigurable Flight Simulator (RFS), which provides a robust simulation framework that allows the simulator to fulfill multiple research and development goals. The core of the architecture provides the interface standards for simulation components, registers and initializes components, and handles the communication between simulation components. The simulation components are each a pre-compiled library 'plugin' module. This modularity allows independent development and sharing of individual simulation components. Additional interfaces can be provided through the use of Object Data/Method Extensions (OD/ME). RFS provides a programmable run-time environment for real-time access and manipulation, and has networking capabilities using the High Level Architecture (HLA).
Advanced simulation model for IPM motor drive with considering phase voltage and stator inductance

NASA Astrophysics Data System (ADS)

Lee, Dong-Myung; Park, Hyun-Jong; Lee, Ju

2016-10-01

This paper proposes an advanced simulation model of driving system for Interior Permanent Magnet (IPM) BrushLess Direct Current (BLDC) motors driven by 120-degree conduction method (two-phase conduction method, TPCM) that is widely used for sensorless control of BLDC motors. BLDC motors can be classified as SPM (Surface mounted Permanent Magnet) and IPM motors. Simulation model of driving system with SPM motors is simple due to the constant stator inductance regardless of the rotor position. Simulation models of SPM motor driving system have been proposed in many researches. On the other hand, simulation models for IPM driving system by graphic-based simulation tool such as Matlab/Simulink have not been proposed. Simulation study about driving system of IPMs with TPCM is complex because stator inductances of IPM vary with the rotor position, as permanent magnets are embedded in the rotor. To develop sensorless scheme or improve control performance, development of control algorithm through simulation study is essential, and the simulation model that accurately reflects the characteristic of IPM is required. Therefore, this paper presents the advanced simulation model of IPM driving system, which takes into account the unique characteristic of IPM due to the position-dependent inductances. The validity of the proposed simulation model is validated by comparison to experimental and simulation results using IPM with TPCM control scheme.
Computer simulation of on-orbit manned maneuvering unit operations

NASA Technical Reports Server (NTRS)

Stuart, G. M.; Garcia, K. D.

1986-01-01

Simulation of spacecraft on-orbit operations is discussed in reference to Martin Marietta's Space Operations Simulation laboratory's use of computer software models to drive a six-degree-of-freedom moving base carriage and two target gimbal systems. In particular, key simulation issues and related computer software models associated with providing real-time, man-in-the-loop simulations of the Manned Maneuvering Unit (MMU) are addressed with special attention given to how effectively these models and motion systems simulate the MMU's actual on-orbit operations. The weightless effects of the space environment require the development of entirely new devices for locomotion. Since the access to space is very limited, it is necessary to design, build, and test these new devices within the physical constraints of earth using simulators. The simulation method that is discussed here is the technique of using computer software models to drive a Moving Base Carriage (MBC) that is capable of providing simultaneous six-degree-of-freedom motions. This method, utilized at Martin Marietta's Space Operations Simulation (SOS) laboratory, provides the ability to simulate the operation of manned spacecraft, provides the pilot with proper three-dimensional visual cues, and allows training of on-orbit operations. The purpose here is to discuss significant MMU simulation issues, the related models that were developed in response to these issues and how effectively these models simulate the MMU's actual on-orbiter operations.
Bringing global gyrokinetic turbulence simulations to the transport timescale using a multiscale approach

NASA Astrophysics Data System (ADS)

Parker, Jeffrey; Lodestro, Lynda; Told, Daniel; Merlo, Gabriele; Ricketson, Lee; Campos, Alejandro; Jenko, Frank; Hittinger, Jeffrey

2017-10-01

Predictive whole-device simulation models will play an increasingly important role in ensuring the success of fusion experiments and accelerating the development of fusion energy. In the core of tokamak plasmas, a separation of timescales between turbulence and transport makes a single direct simulation of both processes computationally expensive. We present the first demonstration of a multiple-timescale method coupling global gyrokinetic simulations with a transport solver to calculate the self-consistent, steady-state temperature profile. Initial results are highly encouraging, with the coupling method appearing robust to the difficult problem of turbulent fluctuations. The method holds potential for integrating first-principles turbulence simulations into whole-device models and advancing the understanding of global plasma behavior. Work supported by US DOE under Contract DE-AC52-07NA27344 and the Exascale Computing Project (17-SC-20-SC).
Real-time simulations for automated rendezvous and capture

NASA Technical Reports Server (NTRS)

Cuseo, John A.

1991-01-01

Although the individual technologies for automated rendezvous and capture (AR&C) exist, they have not yet been integrated to produce a working system in the United States. Thus, real-time integrated systems simulations are critical to the development and pre-flight demonstration of an AR&C capability. Real-time simulations require a level of development more typical of a flight system compared to purely analytical methods, thus providing confidence in derived design concepts. This presentation will describe Martin Marietta's Space Operations Simulation (SOS) Laboratory, a state-of-the-art real-time simulation facility for AR&C, along with an implementation for the Satellite Servicer System (SSS) Program.
Rapid high performance liquid chromatography method development with high prediction accuracy, using 5cm long narrow bore columns packed with sub-2microm particles and Design Space computer modeling.

PubMed

Fekete, Szabolcs; Fekete, Jeno; Molnár, Imre; Ganzler, Katalin

2009-11-06

Many different strategies of reversed phase high performance liquid chromatographic (RP-HPLC) method development are used today. This paper describes a strategy for the systematic development of ultrahigh-pressure liquid chromatographic (UHPLC or UPLC) methods using 5cmx2.1mm columns packed with sub-2microm particles and computer simulation (DryLab((R)) package). Data for the accuracy of computer modeling in the Design Space under ultrahigh-pressure conditions are reported. An acceptable accuracy for these predictions of the computer models is presented. This work illustrates a method development strategy, focusing on time reduction up to a factor 3-5, compared to the conventional HPLC method development and exhibits parts of the Design Space elaboration as requested by the FDA and ICH Q8R1. Furthermore this paper demonstrates the accuracy of retention time prediction at elevated pressure (enhanced flow-rate) and shows that the computer-assisted simulation can be applied with sufficient precision for UHPLC applications (p>400bar). Examples of fast and effective method development in pharmaceutical analysis, both for gradient and isocratic separations are presented.
A Comparison of Two Balance Calibration Model Building Methods

NASA Technical Reports Server (NTRS)

DeLoach, Richard; Ulbrich, Norbert

2007-01-01

Simulated strain-gage balance calibration data is used to compare the accuracy of two balance calibration model building methods for different noise environments and calibration experiment designs. The first building method obtains a math model for the analysis of balance calibration data after applying a candidate math model search algorithm to the calibration data set. The second building method uses stepwise regression analysis in order to construct a model for the analysis. Four balance calibration data sets were simulated in order to compare the accuracy of the two math model building methods. The simulated data sets were prepared using the traditional One Factor At a Time (OFAT) technique and the Modern Design of Experiments (MDOE) approach. Random and systematic errors were introduced in the simulated calibration data sets in order to study their influence on the math model building methods. Residuals of the fitted calibration responses and other statistical metrics were compared in order to evaluate the calibration models developed with different combinations of noise environment, experiment design, and model building method. Overall, predicted math models and residuals of both math model building methods show very good agreement. Significant differences in model quality were attributable to noise environment, experiment design, and their interaction. Generally, the addition of systematic error significantly degraded the quality of calibration models developed from OFAT data by either method, but MDOE experiment designs were more robust with respect to the introduction of a systematic component of the unexplained variance.
Multi-resolution MPS method

NASA Astrophysics Data System (ADS)

Tanaka, Masayuki; Cardoso, Rui; Bahai, Hamid

2018-04-01

In this work, the Moving Particle Semi-implicit (MPS) method is enhanced for multi-resolution problems with different resolutions at different parts of the domain utilising a particle splitting algorithm for the finer resolution and a particle merging algorithm for the coarser resolution. The Least Square MPS (LSMPS) method is used for higher stability and accuracy. Novel boundary conditions are developed for the treatment of wall and pressure boundaries for the Multi-Resolution LSMPS method. A wall is represented by polygons for effective simulations of fluid flows with complex wall geometries and the pressure boundary condition allows arbitrary inflow and outflow, making the method easier to be used in flow simulations of channel flows. By conducting simulations of channel flows and free surface flows, the accuracy of the proposed method was verified.
Computer simulation of surface and film processes

NASA Technical Reports Server (NTRS)

Tiller, W. A.; Halicioglu, M. T.

1983-01-01

Adequate computer methods, based on interactions between discrete particles, provide information leading to an atomic level understanding of various physical processes. The success of these simulation methods, however, is related to the accuracy of the potential energy function representing the interactions among the particles. The development of a potential energy function for crystalline SiO2 forms that can be employed in lengthy computer modelling procedures was investigated. In many of the simulation methods which deal with discrete particles, semiempirical two body potentials were employed to analyze energy and structure related properties of the system. Many body interactions are required for a proper representation of the total energy for many systems. Many body interactions for simulations based on discrete particles are discussed.
High-speed extended-term time-domain simulation for online cascading analysis of power system

NASA Astrophysics Data System (ADS)

Fu, Chuan

A high-speed extended-term (HSET) time domain simulator (TDS), intended to become a part of an energy management system (EMS), has been newly developed for use in online extended-term dynamic cascading analysis of power systems. HSET-TDS includes the following attributes for providing situational awareness of high-consequence events: (i) online analysis, including n-1 and n-k events, (ii) ability to simulate both fast and slow dynamics for 1-3 hours in advance, (iii) inclusion of rigorous protection-system modeling, (iv) intelligence for corrective action ID, storage, and fast retrieval, and (v) high-speed execution. Very fast on-line computational capability is the most desired attribute of this simulator. Based on the process of solving algebraic differential equations describing the dynamics of power system, HSET-TDS seeks to develop computational efficiency at each of the following hierarchical levels, (i) hardware, (ii) strategies, (iii) integration methods, (iv) nonlinear solvers, and (v) linear solver libraries. This thesis first describes the Hammer-Hollingsworth 4 (HH4) implicit integration method. Like the trapezoidal rule, HH4 is symmetrically A-Stable but it possesses greater high-order precision (h4 ) than the trapezoidal rule. Such precision enables larger integration steps and therefore improves simulation efficiency for variable step size implementations. This thesis provides the underlying theory on which we advocate use of HH4 over other numerical integration methods for power system time-domain simulation. Second, motivated by the need to perform high speed extended-term time domain simulation (HSET-TDS) for on-line purposes, this thesis presents principles for designing numerical solvers of differential algebraic systems associated with power system time-domain simulation, including DAE construction strategies (Direct Solution Method), integration methods(HH4), nonlinear solvers(Very Dishonest Newton), and linear solvers(SuperLU). We have implemented a design appropriate for HSET-TDS, and we compare it to various solvers, including the commercial grade PSSE program, with respect to computational efficiency and accuracy, using as examples the New England 39 bus system, the expanded 8775 bus system, and PJM 13029 buses system. Third, we have explored a stiffness-decoupling method, intended to be part of parallel design of time domain simulation software for super computers. The stiffness-decoupling method is able to combine the advantages of implicit methods (A-stability) and explicit method(less computation). With the new stiffness detection method proposed herein, the stiffness can be captured. The expanded 975 buses system is used to test simulation efficiency. Finally, several parallel strategies for super computer deployment to simulate power system dynamics are proposed and compared. Design A partitions the task via scale with the stiffness decoupling method, waveform relaxation, and parallel linear solver. Design B partitions the task via the time axis using a highly precise integration method, the Kuntzmann-Butcher Method - order 8 (KB8). The strategy of partitioning events is designed to partition the whole simulation via the time axis through a simulated sequence of cascading events. For all strategies proposed, a strategy of partitioning cascading events is recommended, since the sub-tasks for each processor are totally independent, and therefore minimum communication time is needed.
The role of simulation in neurosurgery.

PubMed

Rehder, Roberta; Abd-El-Barr, Muhammad; Hooten, Kristopher; Weinstock, Peter; Madsen, Joseph R; Cohen, Alan R

2016-01-01

In an era of residency duty-hour restrictions, there has been a recent effort to implement simulation-based training methods in neurosurgery teaching institutions. Several surgical simulators have been developed, ranging from physical models to sophisticated virtual reality systems. To date, there is a paucity of information describing the clinical benefits of existing simulators and the assessment strategies to help implement them into neurosurgical curricula. Here, we present a systematic review of the current models of simulation and discuss the state-of-the-art and future directions for simulation in neurosurgery. Retrospective literature review. Multiple simulators have been developed for neurosurgical training, including those for minimally invasive procedures, vascular, skull base, pediatric, tumor resection, functional neurosurgery, and spine surgery. The pros and cons of existing systems are reviewed. Advances in imaging and computer technology have led to the development of different simulation models to complement traditional surgical training. Sophisticated virtual reality (VR) simulators with haptic feedback and impressive imaging technology have provided novel options for training in neurosurgery. Breakthrough training simulation using 3D printing technology holds promise for future simulation practice, proving high-fidelity patient-specific models to complement residency surgical learning.
Instrumental Landing Using Audio Indication

NASA Astrophysics Data System (ADS)

Burlak, E. A.; Nabatchikov, A. M.; Korsun, O. N.

2018-02-01

The paper proposes an audio indication method for presenting to a pilot the information regarding the relative positions of an aircraft in the tasks of precision piloting. The implementation of the method is presented, the use of such parameters of audio signal as loudness, frequency and modulation are discussed. To confirm the operability of the audio indication channel the experiments using modern aircraft simulation facility were carried out. The simulated performed the instrument landing using the proposed audio method to indicate the aircraft deviations in relation to the slide path. The results proved compatible with the simulated instrumental landings using the traditional glidescope pointers. It inspires to develop the method in order to solve other precision piloting tasks.
Multisite stochastic simulation of daily precipitation from copula modeling with a gamma marginal distribution

NASA Astrophysics Data System (ADS)

Lee, Taesam

2018-05-01

Multisite stochastic simulations of daily precipitation have been widely employed in hydrologic analyses for climate change assessment and agricultural model inputs. Recently, a copula model with a gamma marginal distribution has become one of the common approaches for simulating precipitation at multiple sites. Here, we tested the correlation structure of the copula modeling. The results indicate that there is a significant underestimation of the correlation in the simulated data compared to the observed data. Therefore, we proposed an indirect method for estimating the cross-correlations when simulating precipitation at multiple stations. We used the full relationship between the correlation of the observed data and the normally transformed data. Although this indirect method offers certain improvements in preserving the cross-correlations between sites in the original domain, the method was not reliable in application. Therefore, we further improved a simulation-based method (SBM) that was developed to model the multisite precipitation occurrence. The SBM preserved well the cross-correlations of the original domain. The SBM method provides around 0.2 better cross-correlation than the direct method and around 0.1 degree better than the indirect method. The three models were applied to the stations in the Nakdong River basin, and the SBM was the best alternative for reproducing the historical cross-correlation. The direct method significantly underestimates the correlations among the observed data, and the indirect method appeared to be unreliable.

Direct Lagrangian tracking simulations of particles in vertically-developing atmospheric clouds

NASA Astrophysics Data System (ADS)

Onishi, Ryo; Kunishima, Yuichi

2017-11-01

We have been developing the Lagrangian Cloud Simulator (LCS), which follows the so-called Euler-Lagrangian framework, where flow motion and scalar transportations (i.e., temperature and humidity) are computed with the Euler method and particle motion with the Lagrangian method. The LCS simulation considers the hydrodynamic interaction between approaching particles for robust collision detection. This leads to reliable simulations of collision growth of cloud droplets. Recently the activation process, in which aerosol particles become tiny liquid droplets, has been implemented in the LCS. The present LCS can therefore consider the whole warm-rain precipitation processes -activation, condensation, collision and drop precipitation. In this talk, after briefly introducing the LCS, we will show kinematic simulations using the LCS for quasi-one dimensional domain, i.e., vertically elongated 3D domain. They are compared with one-dimensional kinematic simulations using a spectral-bin cloud microphysics scheme, which is based on the Euler method. The comparisons show fairly good agreement with small discrepancies, the source of which will be presented. The Lagrangian statistics, obtained for the first time for the vertical domain, will be the center of discussion. This research was supported by MEXT as ``Exploratory Challenge on Post-K computer'' (Frontiers of Basic Science: Challenging the Limits).
Argumentation in Science Teacher Education: The simulated jury as a resource for teaching and learning

NASA Astrophysics Data System (ADS)

Drumond Vieira, Rodrigo; da Rocha Bernardo, José Roberto; Evagorou, Maria; Florentino de Melo, Viviane

2015-05-01

In this article, we focus on the contributions that a simulated jury-based activity might have for pre-service teachers, especially for their active participation and learning in teacher education. We observed a teacher educator using a series of simulated juries as teaching resources to help pre-service teachers develop their pedagogical knowledge and their argumentation abilities in a physics teacher methods course. For the purposes of this article, we have selected one simulated jury-based activity, comprising two opposed groups of pre-service teachers that presented aspects that hinder the teachers' development of professional knowledge (against group) and aspects that allow this development (favor group). After the groups' presentations, a group of judges was formed to evaluate the discussion. We applied a multi-level method for discourse analysis and the results showed that (1) the simulated jury afforded the pre-service teachers to position themselves as active knowledge producers; (2) the teacher acted as 'animator' of the pre-service teachers' actions, showing responsiveness to the emergence of circumstantial teaching and learning opportunities and (3) the simulated jury culminated in the judges' identification of the pattern 'concrete/obstacles-ideological/possibilities' in the groups' responses, which was elaborated by the teacher for the whole class. Implications from this study include using simulated juries for teaching and learning and for the development of the pre-service teachers' argumentative abilities. The potential of simulated juries to improve teaching and learning needs to be further explored in order to inform the uses and reflections of this resource in science education.
Monte Carlo simulation of aorta autofluorescence

NASA Astrophysics Data System (ADS)

Kuznetsova, A. A.; Pushkareva, A. E.

2016-08-01

Results of numerical simulation of autofluorescence of the aorta by the method of Monte Carlo are reported. Two states of the aorta, normal and with atherosclerotic lesions, are studied. A model of the studied tissue is developed on the basis of information about optical, morphological, and physico-chemical properties. It is shown that the data obtained by numerical Monte Carlo simulation are in good agreement with experimental results indicating adequacy of the developed model of the aorta autofluorescence.
Development of a practical image-based scatter correction method for brain perfusion SPECT: comparison with the TEW method.

PubMed

Shidahara, Miho; Watabe, Hiroshi; Kim, Kyeong Min; Kato, Takashi; Kawatsu, Shoji; Kato, Rikio; Yoshimura, Kumiko; Iida, Hidehiro; Ito, Kengo

2005-10-01

An image-based scatter correction (IBSC) method was developed to convert scatter-uncorrected into scatter-corrected SPECT images. The purpose of this study was to validate this method by means of phantom simulations and human studies with 99mTc-labeled tracers, based on comparison with the conventional triple energy window (TEW) method. The IBSC method corrects scatter on the reconstructed image I(mub)AC with Chang's attenuation correction factor. The scatter component image is estimated by convolving I(mub)AC with a scatter function followed by multiplication with an image-based scatter fraction function. The IBSC method was evaluated with Monte Carlo simulations and 99mTc-ethyl cysteinate dimer SPECT human brain perfusion studies obtained from five volunteers. The image counts and contrast of the scatter-corrected images obtained by the IBSC and TEW methods were compared. Using data obtained from the simulations, the image counts and contrast of the scatter-corrected images obtained by the IBSC and TEW methods were found to be nearly identical for both gray and white matter. In human brain images, no significant differences in image contrast were observed between the IBSC and TEW methods. The IBSC method is a simple scatter correction technique feasible for use in clinical routine.
Search for promising compositions for developing new multiphase casting alloys based on Al-Cu-Mg matrix using thermodynamic calculations and mathematic simulation

NASA Astrophysics Data System (ADS)

Zolotorevskii, V. S.; Pozdnyakov, A. V.; Churyumov, A. Yu.

2012-11-01

A calculation-experimental study is carried out to improve the concept of searching for new alloying systems in order to develop new casting alloys using mathematical simulation methods in combination with thermodynamic calculations. The results show the high effectiveness of the applied methods. The real possibility of selecting the promising compositions with the required set of casting and mechanical properties is exemplified by alloys with thermally hardened Al-Cu and Al-Cu-Mg matrices, as well as poorly soluble additives that form eutectic components using mainly the calculation study methods and the minimum number of experiments.
Study of Dynamic Characteristics of Aeroelastic Systems Utilizing Randomdec Signatures

NASA Technical Reports Server (NTRS)

Chang, C. S.

1975-01-01

The feasibility of utilizing the random decrement method in conjunction with a signature analysis procedure to determine the dynamic characteristics of an aeroelastic system for the purpose of on-line prediction of potential on-set of flutter was examined. Digital computer programs were developed to simulate sampled response signals of a two-mode aeroelastic system. Simulated response data were used to test the random decrement method. A special curve-fit approach was developed for analyzing the resulting signatures. A number of numerical 'experiments' were conducted on the combined processes. The method is capable of determining frequency and damping values accurately from randomdec signatures of carefully selected lengths.
Using Active Learning for Speeding up Calibration in Simulation Models

PubMed Central

Cevik, Mucahit; Ali Ergun, Mehmet; Stout, Natasha K.; Trentham-Dietz, Amy; Craven, Mark; Alagoz, Oguzhan

2015-01-01

Background Most cancer simulation models include unobservable parameters that determine the disease onset and tumor growth. These parameters play an important role in matching key outcomes such as cancer incidence and mortality and their values are typically estimated via lengthy calibration procedure, which involves evaluating large number of combinations of parameter values via simulation. The objective of this study is to demonstrate how machine learning approaches can be used to accelerate the calibration process by reducing the number of parameter combinations that are actually evaluated. Methods Active learning is a popular machine learning method that enables a learning algorithm such as artificial neural networks to interactively choose which parameter combinations to evaluate. We develop an active learning algorithm to expedite the calibration process. Our algorithm determines the parameter combinations that are more likely to produce desired outputs, therefore reduces the number of simulation runs performed during calibration. We demonstrate our method using previously developed University of Wisconsin Breast Cancer Simulation Model (UWBCS). Results In a recent study, calibration of the UWBCS required the evaluation of 378,000 input parameter combinations to build a race-specific model and only 69 of these combinations produced results that closely matched observed data. By using the active learning algorithm in conjunction with standard calibration methods, we identify all 69 parameter combinations by evaluating only 5620 of the 378,000 combinations. Conclusion Machine learning methods hold potential in guiding model developers in the selection of more promising parameter combinations and hence speeding up the calibration process. Applying our machine learning algorithm to one model shows that evaluating only 1.49% of all parameter combinations would be sufficient for the calibration. PMID:26471190
Time-domain hybrid method for simulating large amplitude motions of ships advancing in waves

NASA Astrophysics Data System (ADS)

Liu, Shukui; Papanikolaou, Apostolos D.

2011-03-01

Typical results obtained by a newly developed, nonlinear time domain hybrid method for simulating large amplitude motions of ships advancing with constant forward speed in waves are presented. The method is hybrid in the way of combining a time-domain transient Green function method and a Rankine source method. The present approach employs a simple double integration algorithm with respect to time to simulate the free-surface boundary condition. During the simulation, the diffraction and radiation forces are computed by pressure integration over the mean wetted surface, whereas the incident wave and hydrostatic restoring forces/moments are calculated on the instantaneously wetted surface of the hull. Typical numerical results of application of the method to the seakeeping performance of a standard containership, namely the ITTC S175, are herein presented. Comparisons have been made between the results from the present method, the frequency domain 3D panel method (NEWDRIFT) of NTUA-SDL and available experimental data and good agreement has been observed for all studied cases between the results of the present method and comparable other data.
High Performance Structures and Materials

Science.gov Websites

advanced simulation and optimization methods that can be used during the early design stages of innovative Development of Simulation Model Validation Framework for RBDO Sponsored by U.S. Army TARDEC Visit Us Contact
[Development of a digital chest phantom for studies on energy subtraction techniques].

PubMed

Hayashi, Norio; Taniguchi, Anna; Noto, Kimiya; Shimosegawa, Masayuki; Ogura, Toshihiro; Doi, Kunio

2014-03-01

Digital chest phantoms continue to play a significant role in optimizing imaging parameters for chest X-ray examinations. The purpose of this study was to develop a digital chest phantom for studies on energy subtraction techniques under ideal conditions without image noise. Computed tomography (CT) images from the LIDC (Lung Image Database Consortium) were employed to develop a digital chest phantom. The method consisted of the following four steps: 1) segmentation of the lung and bone regions on CT images; 2) creation of simulated nodules; 3) transformation to attenuation coefficient maps from the segmented images; and 4) projection from attenuation coefficient maps. To evaluate the usefulness of digital chest phantoms, we determined the contrast of the simulated nodules in projection images of the digital chest phantom using high and low X-ray energies, soft tissue images obtained by energy subtraction, and "gold standard" images of the soft tissues. Using our method, the lung and bone regions were segmented on the original CT images. The contrast of simulated nodules in soft tissue images obtained by energy subtraction closely matched that obtained using the gold standard images. We thus conclude that it is possible to carry out simulation studies based on energy subtraction techniques using the created digital chest phantoms. Our method is potentially useful for performing simulation studies for optimizing the imaging parameters in chest X-ray examinations.
Wave propagation simulation in the upper core of sodium-cooled fast reactors using a spectral-element method for heterogeneous media

NASA Astrophysics Data System (ADS)

Nagaso, Masaru; Komatitsch, Dimitri; Moysan, Joseph; Lhuillier, Christian

2018-01-01

ASTRID project, French sodium cooled nuclear reactor of 4th generation, is under development at the moment by Alternative Energies and Atomic Energy Commission (CEA). In this project, development of monitoring techniques for a nuclear reactor during operation are identified as a measure issue for enlarging the plant safety. Use of ultrasonic measurement techniques (e.g. thermometry, visualization of internal objects) are regarded as powerful inspection tools of sodium cooled fast reactors (SFR) including ASTRID due to opacity of liquid sodium. In side of a sodium cooling circuit, heterogeneity of medium occurs because of complex flow state especially in its operation and then the effects of this heterogeneity on an acoustic propagation is not negligible. Thus, it is necessary to carry out verification experiments for developments of component technologies, while such kind of experiments using liquid sodium may be relatively large-scale experiments. This is why numerical simulation methods are essential for preceding real experiments or filling up the limited number of experimental results. Though various numerical methods have been applied for a wave propagation in liquid sodium, we still do not have a method for verifying on three-dimensional heterogeneity. Moreover, in side of a reactor core being a complex acousto-elastic coupled region, it has also been difficult to simulate such problems with conventional methods. The objective of this study is to solve these 2 points by applying three-dimensional spectral element method. In this paper, our initial results on three-dimensional simulation study on heterogeneous medium (the first point) are shown. For heterogeneity of liquid sodium to be considered, four-dimensional temperature field (three spatial and one temporal dimension) calculated by computational fluid dynamics (CFD) with Large-Eddy Simulation was applied instead of using conventional method (i.e. Gaussian Random field). This three-dimensional numerical experiment yields that we could verify the effects of heterogeneity of propagation medium on waves in Liquid sodium.
Augmented reality intravenous injection simulator based 3D medical imaging for veterinary medicine.

PubMed

Lee, S; Lee, J; Lee, A; Park, N; Lee, S; Song, S; Seo, A; Lee, H; Kim, J-I; Eom, K

2013-05-01

Augmented reality (AR) is a technology which enables users to see the real world, with virtual objects superimposed upon or composited with it. AR simulators have been developed and used in human medicine, but not in veterinary medicine. The aim of this study was to develop an AR intravenous (IV) injection simulator to train veterinary and pre-veterinary students to perform canine venipuncture. Computed tomographic (CT) images of a beagle dog were scanned using a 64-channel multidetector. The CT images were transformed into volumetric data sets using an image segmentation method and were converted into a stereolithography format for creating 3D models. An AR-based interface was developed for an AR simulator for IV injection. Veterinary and pre-veterinary student volunteers were randomly assigned to an AR-trained group or a control group trained using more traditional methods (n = 20/group; n = 8 pre-veterinary students and n = 12 veterinary students in each group) and their proficiency at IV injection technique in live dogs was assessed after training was completed. Students were also asked to complete a questionnaire which was administered after using the simulator. The group that was trained using an AR simulator were more proficient at IV injection technique using real dogs than the control group (P ≤ 0.01). The students agreed that they learned the IV injection technique through the AR simulator. Although the system used in this study needs to be modified before it can be adopted for veterinary educational use, AR simulation has been shown to be a very effective tool for training medical personnel. Using the technology reported here, veterinary AR simulators could be developed for future use in veterinary education. Crown Copyright © 2012. Published by Elsevier Ltd. All rights reserved.
Simulation of temperature field for temperature-controlled radio frequency ablation using a hyperbolic bioheat equation and temperature-varied voltage calibration: a liver-mimicking phantom study.

PubMed

Zhang, Man; Zhou, Zhuhuang; Wu, Shuicai; Lin, Lan; Gao, Hongjian; Feng, Yusheng

2015-12-21

This study aims at improving the accuracy of temperature simulation for temperature-controlled radio frequency ablation (RFA). We proposed a new voltage-calibration method in the simulation and investigated the feasibility of a hyperbolic bioheat equation (HBE) in the RFA simulation with longer durations and higher power. A total of 40 RFA experiments was conducted in a liver-mimicking phantom. Four mathematical models with multipolar electrodes were developed by the finite element method in COMSOL software: HBE with/without voltage calibration, and the Pennes bioheat equation (PBE) with/without voltage calibration. The temperature-varied voltage calibration used in the simulation was calculated from an experimental power output and temperature-dependent resistance of liver tissue. We employed the HBE in simulation by considering the delay time τ of 16 s. First, for simulations by each kind of bioheat equation (PBE or HBE), we compared the differences between the temperature-varied voltage-calibration and the fixed-voltage values used in the simulations. Then, the comparisons were conducted between the PBE and the HBE in the simulations with temperature-varied voltage calibration. We verified the simulation results by experimental temperature measurements on nine specific points of the tissue phantom. The results showed that: (1) the proposed voltage-calibration method improved the simulation accuracy of temperature-controlled RFA for both the PBE and the HBE, and (2) for temperature-controlled RFA simulation with the temperature-varied voltage calibration, the HBE method was 0.55 °C more accurate than the PBE method. The proposed temperature-varied voltage calibration may be useful in temperature field simulations of temperature-controlled RFA. Besides, the HBE may be used as an alternative in the simulation of long-duration high-power RFA.
Subresolution Displacements in Finite Difference Simulations of Ultrasound Propagation and Imaging.

PubMed

Pinton, Gianmarco F

2017-03-01

Time domain finite difference simulations are used extensively to simulate wave propagation. They approximate the wave field on a discrete domain with a grid spacing that is typically on the order of a tenth of a wavelength. The smallest displacements that can be modeled by this type of simulation are thus limited to discrete values that are integer multiples of the grid spacing. This paper presents a method to represent continuous and subresolution displacements by varying the impedance of individual elements in a multielement scatterer. It is demonstrated that this method removes the limitations imposed by the discrete grid spacing by generating a continuum of displacements as measured by the backscattered signal. The method is first validated on an ideal perfect correlation case with a single scatterer. It is subsequently applied to a more complex case with a field of scatterers that model an acoustic radiation force-induced displacement used in ultrasound elasticity imaging. A custom finite difference simulation tool is used to simulate propagation from ultrasound imaging pulses in the scatterer field. These simulated transmit-receive events are then beamformed into images, which are tracked with a correlation-based algorithm to determine the displacement. A linear predictive model is developed to analytically describe the relationship between element impedance and backscattered phase shift. The error between model and simulation is λ/ 1364 , where λ is the acoustical wavelength. An iterative method is also presented that reduces the simulation error to λ/ 5556 over one iteration. The proposed technique therefore offers a computationally efficient method to model continuous subresolution displacements of a scattering medium in ultrasound imaging. This method has applications that include ultrasound elastography, blood flow, and motion tracking. This method also extends generally to finite difference simulations of wave propagation, such as electromagnetic or seismic waves.
An open, object-based modeling approach for simulating subsurface heterogeneity

NASA Astrophysics Data System (ADS)

Bennett, J.; Ross, M.; Haslauer, C. P.; Cirpka, O. A.

2017-12-01

Characterization of subsurface heterogeneity with respect to hydraulic and geochemical properties is critical in hydrogeology as their spatial distribution controls groundwater flow and solute transport. Many approaches of characterizing subsurface heterogeneity do not account for well-established geological concepts about the deposition of the aquifer materials; those that do (i.e. process-based methods) often require forcing parameters that are difficult to derive from site observations. We have developed a new method for simulating subsurface heterogeneity that honors concepts of sequence stratigraphy, resolves fine-scale heterogeneity and anisotropy of distributed parameters, and resembles observed sedimentary deposits. The method implements a multi-scale hierarchical facies modeling framework based on architectural element analysis, with larger features composed of smaller sub-units. The Hydrogeological Virtual Reality simulator (HYVR) simulates distributed parameter models using an object-based approach. Input parameters are derived from observations of stratigraphic morphology in sequence type-sections. Simulation outputs can be used for generic simulations of groundwater flow and solute transport, and for the generation of three-dimensional training images needed in applications of multiple-point geostatistics. The HYVR algorithm is flexible and easy to customize. The algorithm was written in the open-source programming language Python, and is intended to form a code base for hydrogeological researchers, as well as a platform that can be further developed to suit investigators' individual needs. This presentation will encompass the conceptual background and computational methods of the HYVR algorithm, the derivation of input parameters from site characterization, and the results of groundwater flow and solute transport simulations in different depositional settings.
A molecule-centered method for accelerating the calculation of hydrodynamic interactions in Brownian dynamics simulations containing many flexible biomolecules

PubMed Central

Elcock, Adrian H.

2013-01-01

Inclusion of hydrodynamic interactions (HIs) is essential in simulations of biological macromolecules that treat the solvent implicitly if the macromolecules are to exhibit correct translational and rotational diffusion. The present work describes the development and testing of a simple approach aimed at allowing more rapid computation of HIs in coarse-grained Brownian dynamics simulations of systems that contain large numbers of flexible macromolecules. The method combines a complete treatment of intramolecular HIs with an approximate treatment of the intermolecular HIs which assumes that the molecules are effectively spherical; all of the HIs are calculated at the Rotne-Prager-Yamakawa level of theory. When combined with Fixman’s Chebyshev polynomial method for calculating correlated random displacements, the proposed method provides an approach that is simple to program but sufficiently fast that it makes it computationally viable to include HIs in large-scale simulations. Test calculations performed on very coarse-grained models of the pyruvate dehydrogenase (PDH) E2 complex and on oligomers of ParM (ranging in size from 1 to 20 monomers) indicate that the method reproduces the translational diffusion behavior seen in more complete HI simulations surprisingly well; the method performs less well at capturing rotational diffusion but its discrepancies diminish with increasing size of the simulated assembly. Simulations of residue-level models of two tetrameric protein models demonstrate that the method also works well when more structurally detailed models are used in the simulations. Finally, test simulations of systems containing up to 1024 coarse-grained PDH molecules indicate that the proposed method rapidly becomes more efficient than the conventional BD approach in which correlated random displacements are obtained via a Cholesky decomposition of the complete diffusion tensor. PMID:23914146
Particle kinetic simulation of high altitude hypervelocity flight

NASA Technical Reports Server (NTRS)

Boyd, Iain; Haas, Brian L.

1994-01-01

Rarefied flows about hypersonic vehicles entering the upper atmosphere or through nozzles expanding into a near vacuum may only be simulated accurately with a direct simulation Monte Carlo (DSMC) method. Under this grant, researchers enhanced the models employed in the DSMC method and performed simulations in support of existing NASA projects or missions. DSMC models were developed and validated for simulating rotational, vibrational, and chemical relaxation in high-temperature flows, including effects of quantized anharmonic oscillators and temperature-dependent relaxation rates. State-of-the-art advancements were made in simulating coupled vibration-dissociation recombination for post-shock flows. Models were also developed to compute vehicle surface temperatures directly in the code rather than requiring isothermal estimates. These codes were instrumental in simulating aerobraking of NASA's Magellan spacecraft during orbital maneuvers to assess heat transfer and aerodynamic properties of the delicate satellite. NASA also depended upon simulations of entry of the Galileo probe into the atmosphere of Jupiter to provide drag and flow field information essential for accurate interpretation of an onboard experiment. Finally, the codes have been used extensively to simulate expanding nozzle flows in low-power thrusters in support of propulsion activities at NASA-Lewis. Detailed comparisons between continuum calculations and DSMC results helped to quantify the limitations of continuum CFD codes in rarefied applications.
Computational methods for coupling microstructural and micromechanical materials response simulations

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

HOLM,ELIZABETH A.; BATTAILE,CORBETT C.; BUCHHEIT,THOMAS E.

2000-04-01

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

PubMed

Zhang, S; Nordlund, K; Djurabekova, F; Zhang, Y; Velisa, G; Wang, T S

2016-10-01

Rutherford backscattering spectrometry in a channeling direction (RBS/C) is a powerful tool for analysis of the fraction of atoms displaced from their lattice positions. However, it is in many cases not straightforward to analyze what is the actual defect structure underlying the RBS/C signal. To reveal insights of RBS/C signals from arbitrarily complex defective atomic structures, we develop here a method for simulating the RBS/C spectrum from a set of arbitrary read-in atom coordinates (obtained, e.g., from molecular dynamics simulations). We apply the developed method to simulate the RBS/C signals from Ni crystal structures containing randomly displaced atoms, Frenkel point defects, and extended defects, respectively. The RBS/C simulations show that, even for the same number of atoms in defects, the RBS/C signal is much stronger for the extended defects. Comparison with experimental results shows that the disorder profile obtained from RBS/C signals in ion-irradiated Ni is due to a small fraction of extended defects rather than a large number of individual random atoms.
Simulation of Rutherford backscattering spectrometry from arbitrary atom structures

NASA Astrophysics Data System (ADS)

Zhang, S.; Nordlund, K.; Djurabekova, F.; Zhang, Y.; Velisa, G.; Wang, T. S.

2016-10-01

Rutherford backscattering spectrometry in a channeling direction (RBS/C) is a powerful tool for analysis of the fraction of atoms displaced from their lattice positions. However, it is in many cases not straightforward to analyze what is the actual defect structure underlying the RBS/C signal. To reveal insights of RBS/C signals from arbitrarily complex defective atomic structures, we develop here a method for simulating the RBS/C spectrum from a set of arbitrary read-in atom coordinates (obtained, e.g., from molecular dynamics simulations). We apply the developed method to simulate the RBS/C signals from Ni crystal structures containing randomly displaced atoms, Frenkel point defects, and extended defects, respectively. The RBS/C simulations show that, even for the same number of atoms in defects, the RBS/C signal is much stronger for the extended defects. Comparison with experimental results shows that the disorder profile obtained from RBS/C signals in ion-irradiated Ni is due to a small fraction of extended defects rather than a large number of individual random atoms.

An Object-Oriented Finite Element Framework for Multiphysics Phase Field Simulations

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

Michael R Tonks; Derek R Gaston; Paul C Millett

2012-01-01

The phase field approach is a powerful and popular method for modeling microstructure evolution. In this work, advanced numerical tools are used to create a phase field framework that facilitates rapid model development. This framework, called MARMOT, is based on Idaho National Laboratory's finite element Multiphysics Object-Oriented Simulation Environment. In MARMOT, the system of phase field partial differential equations (PDEs) are solved simultaneously with PDEs describing additional physics, such as solid mechanics and heat conduction, using the Jacobian-Free Newton Krylov Method. An object-oriented architecture is created by taking advantage of commonalities in phase fields models to facilitate development of newmore » models with very little written code. In addition, MARMOT provides access to mesh and time step adaptivity, reducing the cost for performing simulations with large disparities in both spatial and temporal scales. In this work, phase separation simulations are used to show the numerical performance of MARMOT. Deformation-induced grain growth and void growth simulations are included to demonstrate the muliphysics capability.« less
DOE Office of Scientific and Technical Information (OSTI.GOV)

Rick Demmer; John Drake; Ryan James, PhD

Over the last 50 years, the study of radiological contamination and decontamination has expanded significantly. This paper addresses the mechanisms of radiological contamination that have been reported and then discusses which methods have recently been used during performance testing of several different decontamination technologies. About twenty years ago the Idaho Nuclear Technology Engineering Center (INTEC) at the INL began a search for decontamination processes which could minimize secondary waste. In order to test the effectiveness of these decontamination technologies, a new simulated contamination, termed SIMCON, was developed. SIMCON was designed to replicate the types of contamination found on stainless steel,more » spent fuel processing equipment. Ten years later, the INL began research into methods for simulating urban contamination resulting from a radiological dispersal device (RDD). This work was sponsored by the Defense Advanced Research Projects Agency (DARPA) and included the initial development an aqueous application of contaminant to substrate. Since 2007, research sponsored by the US Environmental Protection Agency (EPA) has advanced that effort and led to the development of a contamination method that simulates particulate fallout from an Improvised Nuclear Device (IND). The IND method diverges from previous efforts to create tenacious contamination by simulating a reproducible “loose” contamination. Examining these different types of contamination (and subsequent decontamination processes), which have included several different radionuclides and substrates, sheds light on contamination processes that occur throughout the nuclear industry and in the urban environment.« less
Numerical modeling of local scour around hydraulic structure in sandy beds by dynamic mesh method

NASA Astrophysics Data System (ADS)

Fan, Fei; Liang, Bingchen; Bai, Yuchuan; Zhu, Zhixia; Zhu, Yanjun

2017-10-01

Local scour, a non-negligible factor in hydraulic engineering, endangers the safety of hydraulic structures. In this work, a numerical model for simulating local scour was constructed, based on the open source code computational fluid dynamics model OpenFOAM. We consider both the bedload and suspended load sediment transport in the scour model and adopt the dynamic mesh method to simulate the evolution of the bed elevation. We use the finite area method to project data between the three-dimensional flow model and the two-dimensional (2D) scour model. We also improved the 2D sand slide method and added it to the scour model to correct the bed bathymetry when the bed slope angle exceeds the angle of repose. Moreover, to validate our scour model, we conducted and compared the results of three experiments with those of the developed model. The validation results show that our developed model can reliably simulate local scour.
An impact analysis of forecasting methods and forecasting parameters on bullwhip effect

NASA Astrophysics Data System (ADS)

Silitonga, R. Y. H.; Jelly, N.

2018-04-01

Bullwhip effect is an increase of variance of demand fluctuation from downstream to upstream of supply chain. Forecasting methods and forecasting parameters were recognized as some factors that affect bullwhip phenomena. To study these factors, we can develop simulations. There are several ways to simulate bullwhip effect in previous studies, such as mathematical equation modelling, information control modelling, computer program, and many more. In this study a spreadsheet program named Bullwhip Explorer was used to simulate bullwhip effect. Several scenarios were developed to show the change in bullwhip effect ratio because of the difference in forecasting methods and forecasting parameters. Forecasting methods used were mean demand, moving average, exponential smoothing, demand signalling, and minimum expected mean squared error. Forecasting parameters were moving average period, smoothing parameter, signalling factor, and safety stock factor. It showed that decreasing moving average period, increasing smoothing parameter, increasing signalling factor can create bigger bullwhip effect ratio. Meanwhile, safety stock factor had no impact to bullwhip effect.
Computational Methods for HSCT-Inlet Controls/CFD Interdisciplinary Research

NASA Technical Reports Server (NTRS)

Cole, Gary L.; Melcher, Kevin J.; Chicatelli, Amy K.; Hartley, Tom T.; Chung, Joongkee

1994-01-01

A program aimed at facilitating the use of computational fluid dynamics (CFD) simulations by the controls discipline is presented. The objective is to reduce the development time and cost for propulsion system controls by using CFD simulations to obtain high-fidelity system models for control design and as numerical test beds for control system testing and validation. An interdisciplinary team has been formed to develop analytical and computational tools in three discipline areas: controls, CFD, and computational technology. The controls effort has focused on specifying requirements for an interface between the controls specialist and CFD simulations and a new method for extracting linear, reduced-order control models from CFD simulations. Existing CFD codes are being modified to permit time accurate execution and provide realistic boundary conditions for controls studies. Parallel processing and distributed computing techniques, along with existing system integration software, are being used to reduce CFD execution times and to support the development of an integrated analysis/design system. This paper describes: the initial application for the technology being developed, the high speed civil transport (HSCT) inlet control problem; activities being pursued in each discipline area; and a prototype analysis/design system in place for interactive operation and visualization of a time-accurate HSCT-inlet simulation.
Computer technique for simulating the combustion of cellulose and other fuels

Treesearch

Andrew M. Stein; Brian W. Bauske

1971-01-01

A computer method has been developed for simulating the combustion of wood and other cellulosic fuels. The products of combustion are used as input for a convection model that slimulates real fires. The method allows the chemical process to proceed to equilibrium and then examines the effects of mass addition and repartitioning on the fluid mechanics of the convection...
A probabilistic approach to composite micromechanics

NASA Technical Reports Server (NTRS)

Stock, T. A.; Bellini, P. X.; Murthy, P. L. N.; Chamis, C. C.

1988-01-01

Probabilistic composite micromechanics methods are developed that simulate expected uncertainties in unidirectional fiber composite properties. These methods are in the form of computational procedures using Monte Carlo simulation. A graphite/epoxy unidirectional composite (ply) is studied to demonstrate fiber composite material properties at the micro level. Regression results are presented to show the relative correlation between predicted and response variables in the study.
Modelling and study of active vibration control for off-road vehicle

NASA Astrophysics Data System (ADS)

Zhang, Junwei; Chen, Sizhong

2014-05-01

In view of special working characteristics and structure, engineering machineries do not have conventional suspension system typically. Consequently, operators have to endure severe vibrations which are detrimental both to their health and to the productivity of the loader. Based on displacement control, a kind of active damping method is developed for a skid-steer loader. In this paper, the whole hydraulic system for active damping method is modelled which include swash plate dynamics model, proportional valve model, piston accumulator model, pilot-operated check valve model, relief valve model, pump loss model, and cylinder model. A new road excitation model is developed for the skid-steer loader specially. The response of chassis vibration acceleration to road excitation is verified through simulation. The simulation result of passive accumulator damping is compared with measurements and the comparison shows that they are close. Based on this, parallel PID controller and track PID controller with acceleration feedback are brought into the simulation model, and the simulation results are compared with passive accumulator damping. It shows that the active damping methods with PID controllers are better in reducing chassis vibration acceleration and pitch movement. In the end, the test work for active damping method is proposed for the future work.
Stochastic simulation by image quilting of process-based geological models

NASA Astrophysics Data System (ADS)

Hoffimann, Júlio; Scheidt, Céline; Barfod, Adrian; Caers, Jef

2017-09-01

Process-based modeling offers a way to represent realistic geological heterogeneity in subsurface models. The main limitation lies in conditioning such models to data. Multiple-point geostatistics can use these process-based models as training images and address the data conditioning problem. In this work, we further develop image quilting as a method for 3D stochastic simulation capable of mimicking the realism of process-based geological models with minimal modeling effort (i.e. parameter tuning) and at the same time condition them to a variety of data. In particular, we develop a new probabilistic data aggregation method for image quilting that bypasses traditional ad-hoc weighting of auxiliary variables. In addition, we propose a novel criterion for template design in image quilting that generalizes the entropy plot for continuous training images. The criterion is based on the new concept of voxel reuse-a stochastic and quilting-aware function of the training image. We compare our proposed method with other established simulation methods on a set of process-based training images of varying complexity, including a real-case example of stochastic simulation of the buried-valley groundwater system in Denmark.
Advancing Virtual Patient Simulations through Design Research and InterPLAY: Part I--Design and Development

ERIC Educational Resources Information Center

Hirumi, Atsusi; Kleinsmith, Andrea; Johnsen, Kyle; Kubovec, Stacey; Eakins, Michael; Bogert, Kenneth; Rivera-Gutierrez, Diego J.; Reyes, Ramsamooj Javier; Lok, Benjamin; Cendan, Juan

2016-01-01

Systematic reviews and meta-analyses of randomized controlled studies conclude that virtual patient simulations are consistently associated with higher learning outcomes compared to other educational methods. However, we cannot assume that students will learn from simply exposing students to the simulations. The instructional features that are…
Knowledge-based simulation for aerospace systems

NASA Technical Reports Server (NTRS)

Will, Ralph W.; Sliwa, Nancy E.; Harrison, F. Wallace, Jr.

1988-01-01

Knowledge-based techniques, which offer many features that are desirable in the simulation and development of aerospace vehicle operations, exhibit many similarities to traditional simulation packages. The eventual solution of these systems' current symbolic processing/numeric processing interface problem will lead to continuous and discrete-event simulation capabilities in a single language, such as TS-PROLOG. Qualitative, totally-symbolic simulation methods are noted to possess several intrinsic characteristics that are especially revelatory of the system being simulated, and capable of insuring that all possible behaviors are considered.
Mathematical modeling and Monte Carlo simulation of thermal inactivation of non-proteolytic Clostridium botulinum spores during continuous microwave-assisted pasteurization

USDA-ARS?s Scientific Manuscript database

The objective of this study is to develop a mathematical method to simulate the internal temperature history of products processed in a prototype microwave-assisted pasteurization system (MAPS) developed by Washington State University. Two products (10 oz. beef meatball trays and 16 oz. salmon fill...
Expectation Maximization Algorithm for Box-Cox Transformation Cure Rate Model and Assessment of Model Misspecification Under Weibull Lifetimes.

PubMed

Pal, Suvra; Balakrishnan, Narayanaswamy

2018-05-01

In this paper, we develop likelihood inference based on the expectation maximization algorithm for the Box-Cox transformation cure rate model assuming the lifetimes to follow a Weibull distribution. A simulation study is carried out to demonstrate the performance of the proposed estimation method. Through Monte Carlo simulations, we also study the effect of model misspecification on the estimate of cure rate. Finally, we analyze a well-known data on melanoma with the model and the inferential method developed here.
Development of fire test methods for airplane interior materials

NASA Technical Reports Server (NTRS)

Tustin, E. A.

1978-01-01

Fire tests were conducted in a 737 airplane fuselage at NASA-JSC to characterize jet fuel fires in open steel pans (simulating post-crash fire sources and a ruptured airplane fuselage) and to characterize fires in some common combustibles (simulating in-flight fire sources). Design post-crash and in-flight fire source selections were based on these data. Large panels of airplane interior materials were exposed to closely-controlled large scale heating simulations of the two design fire sources in a Boeing fire test facility utilizing a surplused 707 fuselage section. Small samples of the same airplane materials were tested by several laboratory fire test methods. Large scale and laboratory scale data were examined for correlative factors. Published data for dangerous hazard levels in a fire environment were used as the basis for developing a method to select the most desirable material where trade-offs in heat, smoke and gaseous toxicant evolution must be considered.
Estimation of Lightning Levels on a Launcher Using a BEM-Compressed Model

NASA Astrophysics Data System (ADS)

Silly, J.; Chaigne, B.; Aspas-Puertolas, J.; Herlem, Y.

2016-05-01

As development cycles in the space industry are being considerably reduced, it seems mandatory to deploy in parallel fast analysis methods for engineering purposes, but without sacrificing accuracy. In this paper we present the application of such methods to early Phase A-B [1] evaluation of lightning constraints on a launch vehicle.A complete 3D parametric model of a launcher has been thus developed and simulated with a Boundary Element Method (BEM)-frequency simulator (equipped with a low frequency algorithm). The time domain values of the observed currents and fields are obtained by post-treatment using an inverse discrete Fourier transform (IDFT).This model is used for lightning studies, especially the simulation are useful to analyse the influence of lightning injected currents on resulting circulated currents on external cable raceways. The description of the model and some of those results are presented in this article.
Phase Space Approach to Dynamics of Interacting Fermions

NASA Astrophysics Data System (ADS)

Davidson, Shainen; Sels, Dries; Kasper, Valentin; Polkovnikov, Anatoli

Understanding the behavior of interacting fermions is of fundamental interest in many fields ranging from condensed matter to high energy physics. Developing numerically efficient and accurate simulation methods is an indispensable part of this. Already in equilibrium, fermions are notoriously hard to handle due to the sign problem. Out of equilibrium, an important outstanding problem is the efficient numerical simulation of the dynamics of these systems. In this work we develop a new semiclassical phase-space approach (a.k.a. the truncated Wigner approximation) for simulating the dynamics of interacting lattice fermions in arbitrary dimensions. We demonstrate the strength of the method by comparing the results to exact diagonalization (ED) on small 1D and 2D systems. We furthermore present results on Many-Body Localized (MBL) systems in 1D and 2D, and demonstrate how the method can be used to determine the MBL transition.
Monte Carlo simulation of PET/MR scanner and assessment of motion correction strategies

NASA Astrophysics Data System (ADS)

Işın, A.; Uzun Ozsahin, D.; Dutta, J.; Haddani, S.; El-Fakhri, G.

2017-03-01

Positron Emission Tomography is widely used in three dimensional imaging of metabolic body function and in tumor detection. Important research efforts are made to improve this imaging modality and powerful simulators such as GATE are used to test and develop methods for this purpose. PET requires acquisition time in the order of few minutes. Therefore, because of the natural patient movements such as respiration, the image quality can be adversely affected which drives scientists to develop motion compensation methods to improve the image quality. The goal of this study is to evaluate various image reconstructions methods with GATE simulation of a PET acquisition of the torso area. Obtained results show the need to compensate natural respiratory movements in order to obtain an image with similar quality as the reference image. Improvements are still possible in the applied motion field's extraction algorithms. Finally a statistical analysis should confirm the obtained results.
Advanced Computational Methods for High-accuracy Refinement of Protein Low-quality Models

NASA Astrophysics Data System (ADS)

Zang, Tianwu

Predicting the 3-dimentional structure of protein has been a major interest in the modern computational biology. While lots of successful methods can generate models with 3˜5A root-mean-square deviation (RMSD) from the solution, the progress of refining these models is quite slow. It is therefore urgently needed to develop effective methods to bring low-quality models to higher-accuracy ranges (e.g., less than 2 A RMSD). In this thesis, I present several novel computational methods to address the high-accuracy refinement problem. First, an enhanced sampling method, named parallel continuous simulated tempering (PCST), is developed to accelerate the molecular dynamics (MD) simulation. Second, two energy biasing methods, Structure-Based Model (SBM) and Ensemble-Based Model (EBM), are introduced to perform targeted sampling around important conformations. Third, a three-step method is developed to blindly select high-quality models along the MD simulation. These methods work together to make significant refinement of low-quality models without any knowledge of the solution. The effectiveness of these methods is examined in different applications. Using the PCST-SBM method, models with higher global distance test scores (GDT_TS) are generated and selected in the MD simulation of 18 targets from the refinement category of the 10th Critical Assessment of Structure Prediction (CASP10). In addition, in the refinement test of two CASP10 targets using the PCST-EBM method, it is indicated that EBM may bring the initial model to even higher-quality levels. Furthermore, a multi-round refinement protocol of PCST-SBM improves the model quality of a protein to the level that is sufficient high for the molecular replacement in X-ray crystallography. Our results justify the crucial position of enhanced sampling in the protein structure prediction and demonstrate that a considerable improvement of low-accuracy structures is still achievable with current force fields.
Complex molecular assemblies at hand via interactive simulations.

PubMed

Delalande, Olivier; Férey, Nicolas; Grasseau, Gilles; Baaden, Marc

2009-11-30

Studying complex molecular assemblies interactively is becoming an increasingly appealing approach to molecular modeling. Here we focus on interactive molecular dynamics (IMD) as a textbook example for interactive simulation methods. Such simulations can be useful in exploring and generating hypotheses about the structural and mechanical aspects of biomolecular interactions. For the first time, we carry out low-resolution coarse-grain IMD simulations. Such simplified modeling methods currently appear to be more suitable for interactive experiments and represent a well-balanced compromise between an important gain in computational speed versus a moderate loss in modeling accuracy compared to higher resolution all-atom simulations. This is particularly useful for initial exploration and hypothesis development for rare molecular interaction events. We evaluate which applications are currently feasible using molecular assemblies from 1900 to over 300,000 particles. Three biochemical systems are discussed: the guanylate kinase (GK) enzyme, the outer membrane protease T and the soluble N-ethylmaleimide-sensitive factor attachment protein receptors complex involved in membrane fusion. We induce large conformational changes, carry out interactive docking experiments, probe lipid-protein interactions and are able to sense the mechanical properties of a molecular model. Furthermore, such interactive simulations facilitate exploration of modeling parameters for method improvement. For the purpose of these simulations, we have developed a freely available software library called MDDriver. It uses the IMD protocol from NAMD and facilitates the implementation and application of interactive simulations. With MDDriver it becomes very easy to render any particle-based molecular simulation engine interactive. Here we use its implementation in the Gromacs software as an example. Copyright 2009 Wiley Periodicals, Inc.
Development of flood routing simulation system of digital Qingjiang based on integrated spatial information technology

NASA Astrophysics Data System (ADS)

Yuan, Yanbin; Zhou, You; Zhu, Yaqiong; Yuan, Xiaohui; Sælthun, N. R.

2007-11-01

Based on digital technology, flood routing simulation system development is an important component of "digital catchment". Taking QingJiang catchment as a pilot case, in-depth analysis on informatization of Qingjiang catchment management being the basis, aiming at catchment data's multi-source, - dimension, -element, -subject, -layer and -class feature, the study brings the design thought and method of "subject-point-source database" (SPSD) to design system structure in order to realize the unified management of catchments data in great quantity. Using the thought of integrated spatial information technology for reference, integrating hierarchical structure development model of digital catchment is established. The model is general framework of the flood routing simulation system analysis, design and realization. In order to satisfy the demands of flood routing three-dimensional simulation system, the object-oriented spatial data model are designed. We can analyze space-time self-adapting relation between flood routing and catchments topography, express grid data of terrain by using non-directed graph, apply breadth first search arithmetic, set up search method for the purpose of dynamically searching stream channel on the basis of simulated three-dimensional terrain. The system prototype is therefore realized. Simulation results have demonstrated that the proposed approach is feasible and effective in the application.

Twitter's tweet method modelling and simulation

NASA Astrophysics Data System (ADS)

Sarlis, Apostolos S.; Sakas, Damianos P.; Vlachos, D. S.

2015-02-01

This paper seeks to purpose the concept of Twitter marketing methods. The tools that Twitter provides are modelled and simulated using iThink in the context of a Twitter media-marketing agency. The paper has leveraged the system's dynamic paradigm to conduct Facebook marketing tools and methods modelling, using iThink™ system to implement them. It uses the design science research methodology for the proof of concept of the models and modelling processes. The following models have been developed for a twitter marketing agent/company and tested in real circumstances and with real numbers. These models were finalized through a number of revisions and iterators of the design, develop, simulate, test and evaluate. It also addresses these methods that suit most organized promotion through targeting, to the Twitter social media service. The validity and usefulness of these Twitter marketing methods models for the day-to-day decision making are authenticated by the management of the company organization. It implements system dynamics concepts of Twitter marketing methods modelling and produce models of various Twitter marketing situations. The Tweet method that Twitter provides can be adjusted, depending on the situation, in order to maximize the profit of the company/agent.
Investigation of optimal method for inducing harmonic motion in tissue using a linear ultrasound phased array--a simulation study.

PubMed

Heikkilä, Janne; Hynynen, Kullervo

2006-04-01

Many noninvasive ultrasound techniques have been developed to explore mechanical properties of soft tissues. One of these methods, Localized Harmonic Motion Imaging (LHMI), has been proposed to be used for ultrasound surgery monitoring. In LHMI, dynamic ultrasound radiation-force stimulation induces displacements in a target that can be measured using pulse-echo imaging and used to estimate the elastic properties of the target. In this initial, simulation study, the use of a one-dimensional phased array is explored for the induction of the tissue motion. The study compares three different dual-frequency and amplitude-modulated single-frequency methods for the inducing tissue motion. Simulations were computed in a homogeneous soft-tissue volume. The Rayleigh integral was used in the simulations of the ultrasound fields and the tissue displacements were computed using a finite-element method (FEM). The simulations showed that amplitude-modulated sonication using a single frequency produced the largest vibration amplitude of the target tissue. These simulations demonstrate that the properties of the tissue motion are highly dependent on the sonication method and that it is important to consider the full three-dimensional distribution of the ultrasound field for controlling the induction of tissue motion.
Investigation of laser Doppler techniques using the Monte Carlo method

NASA Astrophysics Data System (ADS)

Ruetten, Walter; Gellekum, Thomas; Jessen, Katrin

1995-01-01

Laser Doppler techniques are increasingly used in research and clinical applications to study perfusion phenomena in the skin, yet the influences of changing scattering parameters and geometry on the measure of perfusion are not well explored. To investigate these influences, a simulation program based on the Monte Carlo method was developed, which is capable of determining the Doppler spectra caused by moving red blood cells. The simulation model allows for the definition of arbitrary networks of blood vessels with individual velocities. The volume is represented by a voxel tree with adaptive spatial resolution which contains references to the optical properties and is used to store the location dependent photon fluence determined during the simulation. Two evaluation methods for Doppler spectra from biological tissue described in the literate were investigated with the simulation program. The results obtained suggest that both methods give a measure of perfusion nearly proportional to the velocity of the red blood cells. However, simulations done with different geometries of the blood vessels seem to indicate a nonlinear behavior concerning the concentration of red blood cells in the measurement volume. Nevertheless these simulation results may help in the interpretation of measurements obtained from devices using the investigated evaluation methods.
Simulation of cryolipolysis as a novel method for noninvasive fat layer reduction.

PubMed

Majdabadi, Abbas; Abazari, Mohammad

2016-12-20

Regarding previous problems in conventional liposuction methods, the need for development of new fat removal operations was appreciated. In this study we are going to simulate one of the novel methods, cryolipolysis, aimed to tackle those drawbacks. We think that simulation of clinical procedures contributes considerably in efficacious performance of the operations. To do this we have attempted to simulate temperature distribution in a sample fat of the human body. Using Abaqus software we have presented the graphical display of temperature-time variations within the medium. Findings of our simulation indicate that tissue temperature decreases after cold exposure of about 30 min. It can be seen that the minimum temperature of tissue occurs in shallow layers of the sample and the temperature in deeper layers of the sample remains nearly unchanged. It is clear that cold exposure time of more than the specific time (t > 30 min) does not result in considerable changes. Numerous clinical studies have proved the efficacy of cryolipolysis. This noninvasive technique has eliminated some of drawbacks of conventional methods. Findings of our simulation clearly prove the efficiency of this method, especially for superficial fat layers.
Innovative and Advanced Coupled Neutron Transport and Thermal Hydraulic Method (Tool) for the Design, Analysis and Optimization of VHTR/NGNP Prismatic Reactors

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

Rahnema, Farzad; Garimeela, Srinivas; Ougouag, Abderrafi

2013-11-29

This project will develop a 3D, advanced coarse mesh transport method (COMET-Hex) for steady- state and transient analyses in advanced very high-temperature reactors (VHTRs). The project will lead to a coupled neutronics and thermal hydraulic (T/H) core simulation tool with fuel depletion capability. The computational tool will be developed in hexagonal geometry, based solely on transport theory without (spatial) homogenization in complicated 3D geometries. In addition to the hexagonal geometry extension, collaborators will concurrently develop three additional capabilities to increase the code’s versatility as an advanced and robust core simulator for VHTRs. First, the project team will develop and implementmore » a depletion method within the core simulator. Second, the team will develop an elementary (proof-of-concept) 1D time-dependent transport method for efficient transient analyses. The third capability will be a thermal hydraulic method coupled to the neutronics transport module for VHTRs. Current advancements in reactor core design are pushing VHTRs toward greater core and fuel heterogeneity to pursue higher burn-ups, efficiently transmute used fuel, maximize energy production, and improve plant economics and safety. As a result, an accurate and efficient neutron transport, with capabilities to treat heterogeneous burnable poison effects, is highly desirable for predicting VHTR neutronics performance. This research project’s primary objective is to advance the state of the art for reactor analysis.« less
Determination of component volumes of lipid bilayers from simulations.

PubMed Central

Petrache, H I; Feller, S E; Nagle, J F

1997-01-01

An efficient method for extracting volumetric data from simulations is developed. The method is illustrated using a recent atomic-level molecular dynamics simulation of L alpha phase 1,2-dipalmitoyl-sn-glycero-3-phosphocholine bilayer. Results from this simulation are obtained for the volumes of water (VW), lipid (V1), chain methylenes (V2), chain terminal methyls (V3), and lipid headgroups (VH), including separate volumes for carboxyl (Vcoo), glyceryl (Vgl), phosphoryl (VPO4), and choline (Vchol) groups. The method assumes only that each group has the same average volume regardless of its location in the bilayer, and this assumption is then tested with the current simulation. The volumes obtained agree well with the values VW and VL that have been obtained directly from experiment, as well as with the volumes VH, V2, and V3 that require certain assumptions in addition to the experimental data. This method should help to support and refine some assumptions that are necessary when interpreting experimental data. Images FIGURE 4 PMID:9129826
OpenMM 7: Rapid development of high performance algorithms for molecular dynamics

PubMed Central

Swails, Jason; Zhao, Yutong; Beauchamp, Kyle A.; Wang, Lee-Ping; Stern, Chaya D.; Brooks, Bernard R.; Pande, Vijay S.

2017-01-01

OpenMM is a molecular dynamics simulation toolkit with a unique focus on extensibility. It allows users to easily add new features, including forces with novel functional forms, new integration algorithms, and new simulation protocols. Those features automatically work on all supported hardware types (including both CPUs and GPUs) and perform well on all of them. In many cases they require minimal coding, just a mathematical description of the desired function. They also require no modification to OpenMM itself and can be distributed independently of OpenMM. This makes it an ideal tool for researchers developing new simulation methods, and also allows those new methods to be immediately available to the larger community. PMID:28746339
Research on hyperspectral dynamic scene and image sequence simulation

NASA Astrophysics Data System (ADS)

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

2016-10-01

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

PubMed

Psikuta, Agnes; Koelblen, Barbara; Mert, Emel; Fontana, Piero; Annaheim, Simon

2017-12-07

Following the growing interest in the further development of manikins to simulate human thermal behaviour more adequately, thermo-physiological human simulators have been developed by coupling a thermal sweating manikin with a thermo-physiology model. Despite their availability and obvious advantages, the number of studies involving these devices is only marginal, which plausibly results from the high complexity of the development and evaluation process and need of multi-disciplinary expertise. The aim of this paper is to present an integrated approach to develop, validate and operate such devices including technical challenges and limitations of thermo-physiological human simulators, their application and measurement protocol, strategy for setting test scenarios, and the comparison to standard methods and human studies including details which have not been published so far. A physical manikin controlled by a human thermoregulation model overcame the limitations of mathematical clothing models and provided a complementary method to investigate thermal interactions between the human body, protective clothing, and its environment. The opportunities of these devices include not only realistic assessment of protective clothing assemblies and equipment but also potential application in many research fields ranging from biometeorology, automotive industry, environmental engineering, and urban climate to clinical and safety applications.
An integrated approach to develop, validate and operate thermo-physiological human simulator for the development of protective clothing

PubMed Central

PSIKUTA, Agnes; KOELBLEN, Barbara; MERT, Emel; FONTANA, Piero; ANNAHEIM, Simon

2017-01-01

Following the growing interest in the further development of manikins to simulate human thermal behaviour more adequately, thermo-physiological human simulators have been developed by coupling a thermal sweating manikin with a thermo-physiology model. Despite their availability and obvious advantages, the number of studies involving these devices is only marginal, which plausibly results from the high complexity of the development and evaluation process and need of multi-disciplinary expertise. The aim of this paper is to present an integrated approach to develop, validate and operate such devices including technical challenges and limitations of thermo-physiological human simulators, their application and measurement protocol, strategy for setting test scenarios, and the comparison to standard methods and human studies including details which have not been published so far. A physical manikin controlled by a human thermoregulation model overcame the limitations of mathematical clothing models and provided a complementary method to investigate thermal interactions between the human body, protective clothing, and its environment. The opportunities of these devices include not only realistic assessment of protective clothing assemblies and equipment but also potential application in many research fields ranging from biometeorology, automotive industry, environmental engineering, and urban climate to clinical and safety applications. PMID:28966294
Workstation Meets Playstation.

ERIC Educational Resources Information Center

Salopek, Jennifer J.

1998-01-01

Discusses the use of simulation, a form of interactive multimedia training that re-creates the work environment to a degree of near realism, as a training method. Discusses the benefits of simulations and the cost and process of developing materials. (JOW)
Confident but not theoretically grounded – experienced simulation educators’ perceptions of their own professional development

PubMed Central

Allvin, Renée; Berndtzon, Magnus; Carlzon, Liisa; Edelbring, Samuel; Hult, Håkan; Hultin, Magnus; Karlgren, Klas; Masiello, Italo; Södersved Källestedt, Marie-Louise; Tamás, Éva

2017-01-01

Background Medical simulation enables the design of learning activities for competency areas (eg, communication and leadership) identified as crucial for future health care professionals. Simulation educators and medical teachers follow different career paths, and their education backgrounds and teaching contexts may be very different in a simulation setting. Although they have a key role in facilitating learning, information on the continuing professional development (pedagogical development) of simulation educators is not available in the literature. Objectives To explore changes in experienced simulation educators’ perceptions of their own teaching skills, practices, and understanding of teaching over time. Methods A qualitative exploratory study. Fourteen experienced simulation educators participated in individual open-ended interviews focusing on their development as simulation educators. Data were analyzed using an inductive thematic analysis. Results Marked educator development was discerned over time, expressed mainly in an altered way of thinking and acting. Five themes were identified: shifting focus, from following to utilizing a structure, setting goals, application of technology, and alignment with profession. Being confident in the role as an instructor seemed to constitute a foundation for the instructor’s pedagogical development. Conclusion Experienced simulation educators’ pedagogical development was based on self-confidence in the educator role, and not on a deeper theoretical understanding of teaching and learning. This is the first clue to gain increased understanding regarding educational level and possible education needs among simulation educators, and it might generate several lines of research for further studies. PMID:28176931
On finding the analytic dependencies of the external field potential on the control function when optimizing the beam dynamics

NASA Astrophysics Data System (ADS)

Ovsyannikov, A. D.; Kozynchenko, S. A.; Kozynchenko, V. A.

2017-12-01

When developing a particle accelerator for generating the high-precision beams, the injection system design is of importance, because it largely determines the output characteristics of the beam. At the present paper we consider the injection systems consisting of electrodes with given potentials. The design of such systems requires carrying out simulation of beam dynamics in the electrostatic fields. For external field simulation we use the new approach, proposed by A.D. Ovsyannikov, which is based on analytical approximations, or finite difference method, taking into account the real geometry of the injection system. The software designed for solving the problems of beam dynamics simulation and optimization in the injection system for non-relativistic beams has been developed. Both beam dynamics and electric field simulations in the injection system which use analytical approach and finite difference method have been made and the results presented in this paper.
Comparisons between GRNTRN simulations and beam measurements of proton lateral broadening distributions

NASA Astrophysics Data System (ADS)

Mertens, Christopher; Moyers, Michael; Walker, Steven; Tweed, John

Recent developments in NASA's High Charge and Energy Transport (HZETRN) code have included lateral broadening of primary ion beams due to small-angle multiple Coulomb scattering, and coupling of the ion-nuclear scattering interactions with energy loss and straggling. The new version of HZETRN based on Green function methods, GRNTRN, is suitable for modeling transport with both space environment and laboratory boundary conditions. Multiple scattering processes are a necessary extension to GRNTRN in order to accurately model ion beam experiments, to simulate the physical and biological-effective radiation dose, and to develop new methods and strategies for light ion radiation therapy. In this paper we compare GRNTRN simulations of proton lateral scattering distributions with beam measurements taken at Loma Linda Medical University. The simulated and measured lateral proton distributions will be compared for a 250 MeV proton beam on aluminum, polyethylene, polystyrene, bone, iron, and lead target materials.
[The history of development of evolutionary methods in St. Petersburg school of computer simulation in biology].

PubMed

Menshutkin, V V; Kazanskiĭ, A B; Levchenko, V F

2010-01-01

The history of rise and development of evolutionary methods in Saint Petersburg school of biological modelling is traced and analyzed. Some pioneering works in simulation of ecological and evolutionary processes, performed in St.-Petersburg school became an exemplary ones for many followers in Russia and abroad. The individual-based approach became the crucial point in the history of the school as an adequate instrument for construction of models of biological evolution. This approach is natural for simulation of the evolution of life-history parameters and adaptive processes in populations and communities. In some cases simulated evolutionary process was used for solving a reverse problem, i. e., for estimation of uncertain life-history parameters of population. Evolutionary computations is one more aspect of this approach application in great many fields. The problems and vistas of ecological and evolutionary modelling in general are discussed.
A method for three-dimensional modeling of wind-shear environments for flight simulator applications

NASA Technical Reports Server (NTRS)

Bray, R. S.

1984-01-01

A computational method for modeling severe wind shears of the type that have been documented during severe convective atmospheric conditions is offered for use in research and training flight simulation. The procedure was developed with the objectives of operational flexibility and minimum computer load. From one to five, simple down burst wind models can be configured and located to produce the wind field desired for specific simulated flight scenarios. A definition of related turbulence parameters is offered as an additional product of the computations. The use of the method to model several documented examples of severe wind shear is demonstrated.
Development and test of different methods to improve the description and NO{sub x} emissions in staged combustion

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

Brink, A.; Kilpinen, P.; Hupa, M.

1996-01-01

Two methods to improve the modeling of NO{sub x} emissions in numerical flow simulation of combustion are investigated. The models used are a reduced mechanism for nitrogen chemistry in methane combustion and a new model based on regression analysis of perfectly stirred reactor simulations using detailed comprehensive reaction kinetics. The applicability of the methods to numerical flow simulation of practical furnaces, especially in the near burner region, is tested against experimental data from a pulverized coal fired single burner furnace. The results are also compared to those obtained using a commonly used description for the overall reaction rate of NO.
A laboratory investigation of the variability of cloud reflected radiance fields

NASA Technical Reports Server (NTRS)

Mckee, T. B.; Cox, S. K.

1986-01-01

A method to determine the radiative properties of complex cloud fields was developed. A Cloud field optical simulator (CFOS) was constructed to simulate the interaction of cloud fields with visible radiation. The CFOS was verified by comparing experimental results from it with calculations performed with a Monte Carlo radiative transfer model. A software library was developed to process, reduce, and display CFOS data. The CFSOS was utilized to study the reflected radiane patterns from simulated cloud fields.
Development of a Flight Simulation Data Visualization Workstation

NASA Technical Reports Server (NTRS)

Kaplan, Joseph A.; Chen, Ronnie; Kenney, Patrick S.; Koval, Christopher M.; Hutchinson, Brian K.

1996-01-01

Today's moderm flight simulation research produces vast amounts of time sensitive data. The meaning of this data can be difficult to assess while in its raw format . Therefore, a method of breaking the data down and presenting it to the user in a graphical format is necessary. Simulation Graphics (SimGraph) is intended as a data visualization software package that will incorporate simulation data into a variety of animated graphical displays for easy interpretation by the simulation researcher. Although it was created for the flight simulation facilities at NASA Langley Research Center, SimGraph can be reconfigured to almost any data visualization environment. This paper traces the design, development and implementation of the SimGraph program, and is intended to be a programmer's reference guide.
From Particles and Point Clouds to Voxel Models: High Resolution Modeling of Dynamic Landscapes in Open Source GIS

NASA Astrophysics Data System (ADS)

Mitasova, H.; Hardin, E. J.; Kratochvilova, A.; Landa, M.

2012-12-01

Multitemporal data acquired by modern mapping technologies provide unique insights into processes driving land surface dynamics. These high resolution data also offer an opportunity to improve the theoretical foundations and accuracy of process-based simulations of evolving landforms. We discuss development of new generation of visualization and analytics tools for GRASS GIS designed for 3D multitemporal data from repeated lidar surveys and from landscape process simulations. We focus on data and simulation methods that are based on point sampling of continuous fields and lead to representation of evolving surfaces as series of raster map layers or voxel models. For multitemporal lidar data we present workflows that combine open source point cloud processing tools with GRASS GIS and custom python scripts to model and analyze dynamics of coastal topography (Figure 1) and we outline development of coastal analysis toolbox. The simulations focus on particle sampling method for solving continuity equations and its application for geospatial modeling of landscape processes. In addition to water and sediment transport models, already implemented in GIS, the new capabilities under development combine OpenFOAM for wind shear stress simulation with a new module for aeolian sand transport and dune evolution simulations. Comparison of observed dynamics with the results of simulations is supported by a new, integrated 2D and 3D visualization interface that provides highly interactive and intuitive access to the redesigned and enhanced visualization tools. Several case studies will be used to illustrate the presented methods and tools and demonstrate the power of workflows built with FOSS and highlight their interoperability.Figure 1. Isosurfaces representing evolution of shoreline and a z=4.5m contour between the years 1997-2011at Cape Hatteras, NC extracted from a voxel model derived from series of lidar-based DEMs.

Visualizing ultrasound through computational modeling

NASA Technical Reports Server (NTRS)

Guo, Theresa W.

2004-01-01

The Doppler Ultrasound Hematocrit Project (DHP) hopes to find non-invasive methods of determining a person s blood characteristics. Because of the limits of microgravity and the space travel environment, it is important to find non-invasive methods of evaluating the health of persons in space. Presently, there is no well developed method of determining blood composition non-invasively. This projects hopes to use ultrasound and Doppler signals to evaluate the characteristic of hematocrit, the percentage by volume of red blood cells within whole blood. These non-invasive techniques may also be developed to be used on earth for trauma patients where invasive measure might be detrimental. Computational modeling is a useful tool for collecting preliminary information and predictions for the laboratory research. We hope to find and develop a computer program that will be able to simulate the ultrasound signals the project will work with. Simulated models of test conditions will more easily show what might be expected from laboratory results thus help the research group make informed decisions before and during experimentation. There are several existing Matlab based computer programs available, designed to interpret and simulate ultrasound signals. These programs will be evaluated to find which is best suited for the project needs. The criteria of evaluation that will be used are 1) the program must be able to specify transducer properties and specify transmitting and receiving signals, 2) the program must be able to simulate ultrasound signals through different attenuating mediums, 3) the program must be able to process moving targets in order to simulate the Doppler effects that are associated with blood flow, 4) the program should be user friendly and adaptable to various models. After a computer program is chosen, two simulation models will be constructed. These models will simulate and interpret an RF data signal and a Doppler signal.
Model-assisted probability of detection of flaws in aluminum blocks using polynomial chaos expansions

NASA Astrophysics Data System (ADS)

Du, Xiaosong; Leifsson, Leifur; Grandin, Robert; Meeker, William; Roberts, Ronald; Song, Jiming

2018-04-01

Probability of detection (POD) is widely used for measuring reliability of nondestructive testing (NDT) systems. Typically, POD is determined experimentally, while it can be enhanced by utilizing physics-based computational models in combination with model-assisted POD (MAPOD) methods. With the development of advanced physics-based methods, such as ultrasonic NDT testing, the empirical information, needed for POD methods, can be reduced. However, performing accurate numerical simulations can be prohibitively time-consuming, especially as part of stochastic analysis. In this work, stochastic surrogate models for computational physics-based measurement simulations are developed for cost savings of MAPOD methods while simultaneously ensuring sufficient accuracy. The stochastic surrogate is used to propagate the random input variables through the physics-based simulation model to obtain the joint probability distribution of the output. The POD curves are then generated based on those results. Here, the stochastic surrogates are constructed using non-intrusive polynomial chaos (NIPC) expansions. In particular, the NIPC methods used are the quadrature, ordinary least-squares (OLS), and least-angle regression sparse (LARS) techniques. The proposed approach is demonstrated on the ultrasonic testing simulation of a flat bottom hole flaw in an aluminum block. The results show that the stochastic surrogates have at least two orders of magnitude faster convergence on the statistics than direct Monte Carlo sampling (MCS). Moreover, the evaluation of the stochastic surrogate models is over three orders of magnitude faster than the underlying simulation model for this case, which is the UTSim2 model.
A New Concurrent Multiscale Methodology for Coupling Molecular Dynamics and Finite Element Analyses

NASA Technical Reports Server (NTRS)

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

2008-01-01

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

NASA Astrophysics Data System (ADS)

Al-Daffaie, Kadhem; Khan, Shahjahan

2017-05-01

This paper considers the relationship between a binary response and a circular predictor. It develops the logistic regression model by employing the linear-circular regression approach. The maximum likelihood method is used to estimate the parameters. The Newton-Raphson numerical method is used to find the estimated values of the parameters. A data set from weather records of Toowoomba city is analysed by the proposed methods. Moreover, a simulation study is considered. The R software is used for all computations and simulations.
On the suitability of the connection machine for direct particle simulation

NASA Technical Reports Server (NTRS)

Dagum, Leonard

1990-01-01

The algorithmic structure was examined of the vectorizable Stanford particle simulation (SPS) method and the structure is reformulated in data parallel form. Some of the SPS algorithms can be directly translated to data parallel, but several of the vectorizable algorithms have no direct data parallel equivalent. This requires the development of new, strictly data parallel algorithms. In particular, a new sorting algorithm is developed to identify collision candidates in the simulation and a master/slave algorithm is developed to minimize communication cost in large table look up. Validation of the method is undertaken through test calculations for thermal relaxation of a gas, shock wave profiles, and shock reflection from a stationary wall. A qualitative measure is provided of the performance of the Connection Machine for direct particle simulation. The massively parallel architecture of the Connection Machine is found quite suitable for this type of calculation. However, there are difficulties in taking full advantage of this architecture because of lack of a broad based tradition of data parallel programming. An important outcome of this work has been new data parallel algorithms specifically of use for direct particle simulation but which also expand the data parallel diction.
Nursing students' perceptions of high- and low-fidelity simulation used as learning methods.

PubMed

Tosterud, Randi; Hedelin, Birgitta; Hall-Lord, Marie Louise

2013-07-01

Due to the increasing focus on simulation used in nursing education, there is a need to examine how the scenarios and different simulation methods used are perceived by students. The aim of this study was to examine nursing students' perceptions of scenarios played out in different simulation methods, and whether their educational level influenced their perception. The study had a quantitative, evaluative and comparative design. The sample consisted of baccalaureate nursing students (n = 86) within various educational levels. The students were randomly divided into groups. They solved a patient case adapted to their educational level by using a high-fidelity patient simulator, a static mannequin or a paper/pencil case study. Data were collected by three instruments developed by the National League for Nursing. The results showed that the nursing students reported satisfaction with the implementation of the scenarios regardless of the simulation methods used. The findings indicated that the students who used the paper/pencil case study were the most satisfied. Moreover, educational level did not seem to influence their perceptions. Independent of educational level, the findings indicated that simulation with various degrees of fidelity could be used in nursing education. There is a need for further research to examine more closely the rationale behind the students' perception of the simulation methods. Copyright © 2013 Elsevier Ltd. All rights reserved.
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
Molecular dynamics simulation of a piston driven shock wave in a hard sphere gas. Final Contractor ReportPh.D. Thesis

NASA Technical Reports Server (NTRS)

Woo, Myeung-Jouh; Greber, Isaac

1995-01-01

Molecular dynamics simulation is used to study the piston driven shock wave at Mach 1.5, 3, and 10. A shock tube, whose shape is a circular cylinder, is filled with hard sphere molecules having a Maxwellian thermal velocity distribution and zero mean velocity. The piston moves and a shock wave is generated. All collisions are specular, including those between the molecules and the computational boundaries, so that the shock development is entirely causal, with no imposed statistics. The structure of the generated shock is examined in detail, and the wave speed; profiles of density, velocity, and temperature; and shock thickness are determined. The results are compared with published results of other methods, especially the direct simulation Monte-Carlo method. Property profiles are similar to those generated by direct simulation Monte-Carlo method. The shock wave thicknesses are smaller than the direct simulation Monte-Carlo results, but larger than those of the other methods. Simulation of a shock wave, which is one-dimensional, is a severe test of the molecular dynamics method, which is always three-dimensional. A major challenge of the thesis is to examine the capability of the molecular dynamics methods by choosing a difficult task.
Comparing Simulations and Observations of Galaxy Evolution: Methods for Constraining the Nature of Stellar Feedback

NASA Astrophysics Data System (ADS)

Hummels, Cameron

Computational hydrodynamical simulations are a very useful tool for understanding how galaxies form and evolve over cosmological timescales not easily revealed through observations. However, they are only useful if they reproduce the sorts of galaxies that we see in the real universe. One of the ways in which simulations of this sort tend to fail is in the prescription of stellar feedback, the process by which nascent stars return material and energy to their immediate environments. Careful treatment of this interaction in subgrid models, so-called because they operate on scales below the resolution of the simulation, is crucial for the development of realistic galaxy models. Equally important is developing effective methods for comparing simulation data against observations to ensure galaxy models which mimic reality and inform us about natural phenomena. This thesis examines the formation and evolution of galaxies and the observable characteristics of the resulting systems. We employ extensive use of cosmological hydrodynamical simulations in order to simulate and interpret the evolution of massive spiral galaxies like our own Milky Way. First, we create a method for producing synthetic photometric images of grid-based hydrodynamical models for use in a direct comparison against observations in a variety of filter bands. We apply this method to a simulation of a cluster of galaxies to investigate the nature of the red-sequence/blue-cloud dichotomy in the galaxy color-magnitude diagram. Second, we implement several subgrid models governing the complex behavior of gas and stars on small scales in our galaxy models. Several numerical simulations are conducted with similar initial conditions, where we systematically vary the subgrid models, afterward assessing their efficacy through comparisons of their internal kinematics with observed systems. Third, we generate an additional method to compare observations with simulations, focusing on the tenuous circumgalactic medium. Informed by our previous studies, we investigate the sensitivity of this new mode of comparison to hydrodynamical subgrid prescription. Finally, we synthesize the results of these studies and identify future avenues of research.
A Novel Technique for Running the NASA Legacy Code LAPIN Synchronously With Simulations Developed Using Simulink

NASA Technical Reports Server (NTRS)

Vrnak, Daniel R.; Stueber, Thomas J.; Le, Dzu K.

2012-01-01

This report presents a method for running a dynamic legacy inlet simulation in concert with another dynamic simulation that uses a graphical interface. The legacy code, NASA's LArge Perturbation INlet (LAPIN) model, was coded using the FORTRAN 77 (The Portland Group, Lake Oswego, OR) programming language to run in a command shell similar to other applications that used the Microsoft Disk Operating System (MS-DOS) (Microsoft Corporation, Redmond, WA). Simulink (MathWorks, Natick, MA) is a dynamic simulation that runs on a modern graphical operating system. The product of this work has both simulations, LAPIN and Simulink, running synchronously on the same computer with periodic data exchanges. Implementing the method described in this paper avoided extensive changes to the legacy code and preserved its basic operating procedure. This paper presents a novel method that promotes inter-task data communication between the synchronously running processes.
Resolution-Adapted All-Atomic and Coarse-Grained Model for Biomolecular Simulations.

PubMed

Shen, Lin; Hu, Hao

2014-06-10

We develop here an adaptive multiresolution method for the simulation of complex heterogeneous systems such as the protein molecules. The target molecular system is described with the atomistic structure while maintaining concurrently a mapping to the coarse-grained models. The theoretical model, or force field, used to describe the interactions between two sites is automatically adjusted in the simulation processes according to the interaction distance/strength. Therefore, all-atomic, coarse-grained, or mixed all-atomic and coarse-grained models would be used together to describe the interactions between a group of atoms and its surroundings. Because the choice of theory is made on the force field level while the sampling is always carried out in the atomic space, the new adaptive method preserves naturally the atomic structure and thermodynamic properties of the entire system throughout the simulation processes. The new method will be very useful in many biomolecular simulations where atomistic details are critically needed.
[Brownian dynamics simulations of protein-protein interactions in photosynthetic electron transport chain].

PubMed

Khruschev, S S; Abaturova, A M; Diakonova, A N; Fedorov, V A; Ustinin, D M; Kovalenko, I B; Riznichenko, G Yu; Rubin, A B

2015-01-01

The application of Brownian dynamics for simulation of transient protein-protein interactions is reviewed. The review focuses on theoretical basics of Brownian dynamics method, its particular implementations, advantages and drawbacks of the method. The outlook for future development of Brownian dynamics-based simulation techniques is discussed. Special attention is given to analysis of Brownian dynamics trajectories. The second part of the review is dedicated to the role of Brownian dynamics simulations in studying photosynthetic electron transport. Interactions of mobile electron carriers (plastocyanin, cytochrome c6, and ferredoxin) with their reaction partners (cytochrome b6f complex, photosystem I, ferredoxin:NADP-reductase, and hydrogenase) are considered.
Numerical simulation of fluid flow through simplified blade cascade with prescribed harmonic motion using discontinuous Galerkin method

NASA Astrophysics Data System (ADS)

Vimmr, Jan; Bublík, Ondřej; Prausová, Helena; Hála, Jindřich; Pešek, Luděk

2018-06-01

This paper deals with a numerical simulation of compressible viscous fluid flow around three flat plates with prescribed harmonic motion. This arrangement presents a simplified blade cascade with forward wave motion. The aim of this simulation is to determine the aerodynamic forces acting on the flat plates. The mathematical model describing this problem is formed by Favre-averaged system of Navier-Stokes equations in arbitrary Lagrangian-Eulerian (ALE) formulation completed by one-equation Spalart-Allmaras turbulence model. The simulation was performed using the developed in-house CFD software based on discontinuous Galerkin method, which offers high order of accuracy.
A Practical Cone-beam CT Scatter Correction Method with Optimized Monte Carlo Simulations for Image-Guided Radiation Therapy

PubMed Central

Xu, Yuan; Bai, Ti; Yan, Hao; Ouyang, Luo; Pompos, Arnold; Wang, Jing; Zhou, Linghong; Jiang, Steve B.; Jia, Xun

2015-01-01

Cone-beam CT (CBCT) has become the standard image guidance tool for patient setup in image-guided radiation therapy. However, due to its large illumination field, scattered photons severely degrade its image quality. While kernel-based scatter correction methods have been used routinely in the clinic, it is still desirable to develop Monte Carlo (MC) simulation-based methods due to their accuracy. However, the high computational burden of the MC method has prevented routine clinical application. This paper reports our recent development of a practical method of MC-based scatter estimation and removal for CBCT. In contrast with conventional MC approaches that estimate scatter signals using a scatter-contaminated CBCT image, our method used a planning CT image for MC simulation, which has the advantages of accurate image intensity and absence of image truncation. In our method, the planning CT was first rigidly registered with the CBCT. Scatter signals were then estimated via MC simulation. After scatter signals were removed from the raw CBCT projections, a corrected CBCT image was reconstructed. The entire workflow was implemented on a GPU platform for high computational efficiency. Strategies such as projection denoising, CT image downsampling, and interpolation along the angular direction were employed to further enhance the calculation speed. We studied the impact of key parameters in the workflow on the resulting accuracy and efficiency, based on which the optimal parameter values were determined. Our method was evaluated in numerical simulation, phantom, and real patient cases. In the simulation cases, our method reduced mean HU errors from 44 HU to 3 HU and from 78 HU to 9 HU in the full-fan and the half-fan cases, respectively. In both the phantom and the patient cases, image artifacts caused by scatter, such as ring artifacts around the bowtie area, were reduced. With all the techniques employed, we achieved computation time of less than 30 sec including the time for both the scatter estimation and CBCT reconstruction steps. The efficacy of our method and its high computational efficiency make our method attractive for clinical use. PMID:25860299
Modeling of frequency agile devices: development of PKI neuromodeling library based on hierarchical network structure

NASA Astrophysics Data System (ADS)

Sanchez, P.; Hinojosa, J.; Ruiz, R.

2005-06-01

Recently, neuromodeling methods of microwave devices have been developed. These methods are suitable for the model generation of novel devices. They allow fast and accurate simulations and optimizations. However, the development of libraries makes these methods to be a formidable task, since they require massive input-output data provided by an electromagnetic simulator or measurements and repeated artificial neural network (ANN) training. This paper presents a strategy reducing the cost of library development with the advantages of the neuromodeling methods: high accuracy, large range of geometrical and material parameters and reduced CPU time. The library models are developed from a set of base prior knowledge input (PKI) models, which take into account the characteristics common to all the models in the library, and high-level ANNs which give the library model outputs from base PKI models. This technique is illustrated for a microwave multiconductor tunable phase shifter using anisotropic substrates. Closed-form relationships have been developed and are presented in this paper. The results show good agreement with the expected ones.
Motion induced interplay effects for VMAT radiotherapy.

PubMed

Edvardsson, Anneli; Nordström, Fredrik; Ceberg, Crister; Ceberg, Sofie

2018-04-19

The purpose of this study was to develop a method to simulate breathing motion induced interplay effects for volumetric modulated arc therapy (VMAT), to verify the proposed method with measurements, and to use the method to investigate how interplay effects vary with different patient- and machine specific parameters. VMAT treatment plans were created on a virtual phantom in a treatment planning system (TPS). Interplay effects were simulated by dividing each plan into smaller sub-arcs using an in-house developed software and shifting the isocenter for each sub-arc to simulate a sin 6 breathing motion in the superior-inferior direction. The simulations were performed for both flattening-filter (FF) and flattening-filter free (FFF) plans and for different breathing amplitudes, period times, initial breathing phases, dose levels, plan complexities, CTV sizes, and collimator angles. The resulting sub-arcs were calculated in the TPS, generating a dose distribution including the effects of motion. The interplay effects were separated from dose blurring and the relative dose differences to 2% and 98% of the CTV volume (ΔD 98% and ΔD 2% ) were calculated. To verify the simulation method, measurements were carried out, both static and during motion, using a quasi-3D phantom and a motion platform. The results of the verification measurements during motion were comparable to the results of the static measurements. Considerable interplay effects were observed for individual fractions, with the minimum ΔD 98% and maximum ΔD 2% being -16.7% and 16.2%, respectively. The extent of interplay effects was larger for FFF compared to FF and generally increased for higher breathing amplitudes, larger period times, lower dose levels, and more complex treatment plans. Also, the interplay effects varied considerably with the initial breathing phase, and larger variations were observed for smaller CTV sizes. In conclusion, a method to simulate motion induced interplay effects was developed and verified with measurements, which allowed for a large number of treatment scenarios to be investigated. The simulations showed large interplay effects for individual fractions and that the extent of interplay effects varied with the breathing pattern, FFF/FF, dose level, CTV size, collimator angle, and the complexity of the treatment plan.
Parametric model of human body shape and ligaments for patient-specific epidural simulation.

PubMed

Vaughan, Neil; Dubey, Venketesh N; Wee, Michael Y K; Isaacs, Richard

2014-10-01

This work is to build upon the concept of matching a person's weight, height and age to their overall body shape to create an adjustable three-dimensional model. A versatile and accurate predictor of body size and shape and ligament thickness is required to improve simulation for medical procedures. A model which is adjustable for any size, shape, body mass, age or height would provide ability to simulate procedures on patients of various body compositions. Three methods are provided for estimating body circumferences and ligament thicknesses for each patient. The first method is using empirical relations from body shape and size. The second method is to load a dataset from a magnetic resonance imaging (MRI) scan or ultrasound scan containing accurate ligament measurements. The third method is a developed artificial neural network (ANN) which uses MRI dataset as a training set and improves accuracy using error back-propagation, which learns to increase accuracy as more patient data is added. The ANN is trained and tested with clinical data from 23,088 patients. The ANN can predict subscapular skinfold thickness within 3.54 mm, waist circumference 3.92 cm, thigh circumference 2.00 cm, arm circumference 1.21 cm, calf circumference 1.40 cm, triceps skinfold thickness 3.43 mm. Alternative regression analysis method gave overall slightly less accurate predictions for subscapular skinfold thickness within 3.75 mm, waist circumference 3.84 cm, thigh circumference 2.16 cm, arm circumference 1.34 cm, calf circumference 1.46 cm, triceps skinfold thickness 3.89 mm. These calculations are used to display a 3D graphics model of the patient's body shape using OpenGL and adjusted by 3D mesh deformations. A patient-specific epidural simulator is presented using the developed body shape model, able to simulate needle insertion procedures on a 3D model of any patient size and shape. The developed ANN gave the most accurate results for body shape, size and ligament thickness. The resulting simulator offers the experience of simulating needle insertions accurately whilst allowing for variation in patient body mass, height or age. Copyright © 2014 Elsevier B.V. All rights reserved.
Motion induced interplay effects for VMAT radiotherapy

NASA Astrophysics Data System (ADS)

Edvardsson, Anneli; Nordström, Fredrik; Ceberg, Crister; Ceberg, Sofie

2018-04-01

The purpose of this study was to develop a method to simulate breathing motion induced interplay effects for volumetric modulated arc therapy (VMAT), to verify the proposed method with measurements, and to use the method to investigate how interplay effects vary with different patient- and machine specific parameters. VMAT treatment plans were created on a virtual phantom in a treatment planning system (TPS). Interplay effects were simulated by dividing each plan into smaller sub-arcs using an in-house developed software and shifting the isocenter for each sub-arc to simulate a sin6 breathing motion in the superior–inferior direction. The simulations were performed for both flattening-filter (FF) and flattening-filter free (FFF) plans and for different breathing amplitudes, period times, initial breathing phases, dose levels, plan complexities, CTV sizes, and collimator angles. The resulting sub-arcs were calculated in the TPS, generating a dose distribution including the effects of motion. The interplay effects were separated from dose blurring and the relative dose differences to 2% and 98% of the CTV volume (ΔD98% and ΔD2%) were calculated. To verify the simulation method, measurements were carried out, both static and during motion, using a quasi-3D phantom and a motion platform. The results of the verification measurements during motion were comparable to the results of the static measurements. Considerable interplay effects were observed for individual fractions, with the minimum ΔD98% and maximum ΔD2% being ‑16.7% and 16.2%, respectively. The extent of interplay effects was larger for FFF compared to FF and generally increased for higher breathing amplitudes, larger period times, lower dose levels, and more complex treatment plans. Also, the interplay effects varied considerably with the initial breathing phase, and larger variations were observed for smaller CTV sizes. In conclusion, a method to simulate motion induced interplay effects was developed and verified with measurements, which allowed for a large number of treatment scenarios to be investigated. The simulations showed large interplay effects for individual fractions and that the extent of interplay effects varied with the breathing pattern, FFF/FF, dose level, CTV size, collimator angle, and the complexity of the treatment plan.
The SCEC Broadband Platform: Open-Source Software for Strong Ground Motion Simulation and Validation

NASA Astrophysics Data System (ADS)

Silva, F.; Goulet, C. A.; Maechling, P. J.; Callaghan, S.; Jordan, T. H.

2016-12-01

The Southern California Earthquake Center (SCEC) Broadband Platform (BBP) is a carefully integrated collection of open-source scientific software programs that can simulate broadband (0-100 Hz) ground motions for earthquakes at regional scales. The BBP can run earthquake rupture and wave propagation modeling software to simulate ground motions for well-observed historical earthquakes and to quantify how well the simulated broadband seismograms match the observed seismograms. The BBP can also run simulations for hypothetical earthquakes. In this case, users input an earthquake location and magnitude description, a list of station locations, and a 1D velocity model for the region of interest, and the BBP software then calculates ground motions for the specified stations. The BBP scientific software modules implement kinematic rupture generation, low- and high-frequency seismogram synthesis using wave propagation through 1D layered velocity structures, several ground motion intensity measure calculations, and various ground motion goodness-of-fit tools. These modules are integrated into a software system that provides user-defined, repeatable, calculation of ground-motion seismograms, using multiple alternative ground motion simulation methods, and software utilities to generate tables, plots, and maps. The BBP has been developed over the last five years in a collaborative project involving geoscientists, earthquake engineers, graduate students, and SCEC scientific software developers. The SCEC BBP software released in 2016 can be compiled and run on recent Linux and Mac OS X systems with GNU compilers. It includes five simulation methods, seven simulation regions covering California, Japan, and Eastern North America, and the ability to compare simulation results against empirical ground motion models (aka GMPEs). The latest version includes updated ground motion simulation methods, a suite of new validation metrics and a simplified command line user interface.
Analysis of optimisation method for a two-stroke piston ring using the Finite Element Method and the Simulated Annealing Method

NASA Astrophysics Data System (ADS)

Kaliszewski, M.; Mazuro, P.

2016-09-01

Simulated Annealing Method of optimisation for the sealing piston ring geometry is tested. The aim of optimisation is to develop ring geometry which would exert demanded pressure on a cylinder just while being bended to fit the cylinder. Method of FEM analysis of an arbitrary piston ring geometry is applied in an ANSYS software. The demanded pressure function (basing on formulae presented by A. Iskra) as well as objective function are introduced. Geometry definition constructed by polynomials in radial coordinate system is delivered and discussed. Possible application of Simulated Annealing Method in a piston ring optimisation task is proposed and visualised. Difficulties leading to possible lack of convergence of optimisation are presented. An example of an unsuccessful optimisation performed in APDL is discussed. Possible line of further optimisation improvement is proposed.

Simulation of Hypervelocity Impact on Aluminum-Nextel-Kevlar Orbital Debris Shields

NASA Technical Reports Server (NTRS)

Fahrenthold, Eric P.

2000-01-01

An improved hybrid particle-finite element method has been developed for hypervelocity impact simulation. The method combines the general contact-impact capabilities of particle codes with the true Lagrangian kinematics of large strain finite element formulations. Unlike some alternative schemes which couple Lagrangian finite element models with smooth particle hydrodynamics, the present formulation makes no use of slidelines or penalty forces. The method has been implemented in a parallel, three dimensional computer code. Simulations of three dimensional orbital debris impact problems using this parallel hybrid particle-finite element code, show good agreement with experiment and good speedup in parallel computation. The simulations included single and multi-plate shields as well as aluminum and composite shielding materials. at an impact velocity of eleven kilometers per second.
First-principles simulations of heat transport

NASA Astrophysics Data System (ADS)

Puligheddu, Marcello; Gygi, Francois; Galli, Giulia

2017-11-01

Advances in understanding heat transport in solids were recently reported by both experiment and theory. However an efficient and predictive quantum simulation framework to investigate thermal properties of solids, with the same complexity as classical simulations, has not yet been developed. Here we present a method to compute the thermal conductivity of solids by performing ab initio molecular dynamics at close to equilibrium conditions, which only requires calculations of first-principles trajectories and atomic forces, thus avoiding direct computation of heat currents and energy densities. In addition the method requires much shorter sequential simulation times than ordinary molecular dynamics techniques, making it applicable within density functional theory. We discuss results for a representative oxide, MgO, at different temperatures and for ordered and nanostructured morphologies, showing the performance of the method in different conditions.
Direct Method Transcription for a Human-Class Translunar Injection Trajectory Optimization

NASA Technical Reports Server (NTRS)

Witzberger, Kevin E.; Zeiler, Tom

2012-01-01

This paper presents a new trajectory optimization software package developed in the framework of a low-to-high fidelity 3 degrees-of-freedom (DOF)/6-DOF vehicle simulation program named Mission Analysis Simulation Tool in Fortran (MASTIF) and its application to a translunar trajectory optimization problem. The functionality of the developed optimization package is implemented as a new "mode" in generalized settings to make it applicable for a general trajectory optimization problem. In doing so, a direct optimization method using collocation is employed for solving the problem. Trajectory optimization problems in MASTIF are transcribed to a constrained nonlinear programming (NLP) problem and solved with SNOPT, a commercially available NLP solver. A detailed description of the optimization software developed is provided as well as the transcription specifics for the translunar injection (TLI) problem. The analysis includes a 3-DOF trajectory TLI optimization and a 3-DOF vehicle TLI simulation using closed-loop guidance.
Overcoming the Time Limitation in Molecular Dynamics Simulation of Crystal Nucleation: A Persistent-Embryo Approach

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

Sun, Yang; Song, Huajing; Zhang, Feng

The crystal nucleation from liquid in most cases is too rare to be accessed within the limited time scales of the conventional molecular dynamics (MD) simulation. Here, we developed a “persistent embryo” method to facilitate crystal nucleation in MD simulations by preventing small crystal embryos from melting using external spring forces. We applied this method to the pure Ni case for a moderate undercooling where no nucleation can be observed in the conventional MD simulation, and obtained nucleation rate in good agreement with the experimental data. Moreover, the method is applied to simulate an even more sluggish event: the nucleationmore » of the B2 phase in a strong glass-forming Cu-Zr alloy. The nucleation rate was found to be 8 orders of magnitude smaller than Ni at the same undercooling, which well explains the good glass formability of the alloy. In conclusion, our work opens a new avenue to study solidification under realistic experimental conditions via atomistic computer simulation.« less
Overcoming the Time Limitation in Molecular Dynamics Simulation of Crystal Nucleation: A Persistent-Embryo Approach

DOE PAGES

Sun, Yang; Song, Huajing; Zhang, Feng; ...

2018-02-23

The crystal nucleation from liquid in most cases is too rare to be accessed within the limited time scales of the conventional molecular dynamics (MD) simulation. Here, we developed a “persistent embryo” method to facilitate crystal nucleation in MD simulations by preventing small crystal embryos from melting using external spring forces. We applied this method to the pure Ni case for a moderate undercooling where no nucleation can be observed in the conventional MD simulation, and obtained nucleation rate in good agreement with the experimental data. Moreover, the method is applied to simulate an even more sluggish event: the nucleationmore » of the B2 phase in a strong glass-forming Cu-Zr alloy. The nucleation rate was found to be 8 orders of magnitude smaller than Ni at the same undercooling, which well explains the good glass formability of the alloy. In conclusion, our work opens a new avenue to study solidification under realistic experimental conditions via atomistic computer simulation.« less
Overcoming the Time Limitation in Molecular Dynamics Simulation of Crystal Nucleation: A Persistent-Embryo Approach

NASA Astrophysics Data System (ADS)

Sun, Yang; Song, Huajing; Zhang, Feng; Yang, Lin; Ye, Zhuo; Mendelev, Mikhail I.; Wang, Cai-Zhuang; Ho, Kai-Ming

2018-02-01

The crystal nucleation from liquid in most cases is too rare to be accessed within the limited time scales of the conventional molecular dynamics (MD) simulation. Here, we developed a "persistent embryo" method to facilitate crystal nucleation in MD simulations by preventing small crystal embryos from melting using external spring forces. We applied this method to the pure Ni case for a moderate undercooling where no nucleation can be observed in the conventional MD simulation, and obtained nucleation rate in good agreement with the experimental data. Moreover, the method is applied to simulate an even more sluggish event: the nucleation of the B 2 phase in a strong glass-forming Cu-Zr alloy. The nucleation rate was found to be 8 orders of magnitude smaller than Ni at the same undercooling, which well explains the good glass formability of the alloy. Thus, our work opens a new avenue to study solidification under realistic experimental conditions via atomistic computer simulation.
Overcoming the Time Limitation in Molecular Dynamics Simulation of Crystal Nucleation: A Persistent-Embryo Approach.

PubMed

Sun, Yang; Song, Huajing; Zhang, Feng; Yang, Lin; Ye, Zhuo; Mendelev, Mikhail I; Wang, Cai-Zhuang; Ho, Kai-Ming

2018-02-23

The crystal nucleation from liquid in most cases is too rare to be accessed within the limited time scales of the conventional molecular dynamics (MD) simulation. Here, we developed a "persistent embryo" method to facilitate crystal nucleation in MD simulations by preventing small crystal embryos from melting using external spring forces. We applied this method to the pure Ni case for a moderate undercooling where no nucleation can be observed in the conventional MD simulation, and obtained nucleation rate in good agreement with the experimental data. Moreover, the method is applied to simulate an even more sluggish event: the nucleation of the B2 phase in a strong glass-forming Cu-Zr alloy. The nucleation rate was found to be 8 orders of magnitude smaller than Ni at the same undercooling, which well explains the good glass formability of the alloy. Thus, our work opens a new avenue to study solidification under realistic experimental conditions via atomistic computer simulation.
Folding free energy surfaces of three small proteins under crowding: validation of the postprocessing method by direct simulation

NASA Astrophysics Data System (ADS)

Qin, Sanbo; Mittal, Jeetain; Zhou, Huan-Xiang

2013-08-01

We have developed a ‘postprocessing’ method for modeling biochemical processes such as protein folding under crowded conditions (Qin and Zhou 2009 Biophys. J. 97 12-19). In contrast to the direct simulation approach, in which the protein undergoing folding is simulated along with crowders, the postprocessing method requires only the folding simulation without crowders. The influence of the crowders is then obtained by taking conformations from the crowder-free simulation and calculating the free energies of transferring to the crowders. This postprocessing yields the folding free energy surface of the protein under crowding. Here the postprocessing results for the folding of three small proteins under ‘repulsive’ crowding are validated by those obtained previously by the direct simulation approach (Mittal and Best 2010 Biophys. J. 98 315-20). This validation confirms the accuracy of the postprocessing approach and highlights its distinct advantages in modeling biochemical processes under cell-like crowded conditions, such as enabling an atomistic representation of the test proteins.
A hybrid FDTD-Rayleigh integral computational method for the simulation of the ultrasound measurement of proximal femur.

PubMed

Cassereau, Didier; Nauleau, Pierre; Bendjoudi, Aniss; Minonzio, Jean-Gabriel; Laugier, Pascal; Bossy, Emmanuel; Grimal, Quentin

2014-07-01

The development of novel quantitative ultrasound (QUS) techniques to measure the hip is critically dependent on the possibility to simulate the ultrasound propagation. One specificity of hip QUS is that ultrasounds propagate through a large thickness of soft tissue, which can be modeled by a homogeneous fluid in a first approach. Finite difference time domain (FDTD) algorithms have been widely used to simulate QUS measurements but they are not adapted to simulate ultrasonic propagation over long distances in homogeneous media. In this paper, an hybrid numerical method is presented to simulate hip QUS measurements. A two-dimensional FDTD simulation in the vicinity of the bone is coupled to the semi-analytic calculation of the Rayleigh integral to compute the wave propagation between the probe and the bone. The method is used to simulate a setup dedicated to the measurement of circumferential guided waves in the cortical compartment of the femoral neck. The proposed approach is validated by comparison with a full FDTD simulation and with an experiment on a bone phantom. For a realistic QUS configuration, the computation time is estimated to be sixty times less with the hybrid method than with a full FDTD approach. Copyright © 2013 Elsevier B.V. All rights reserved.
Collaborative voxel-based surgical virtual environments.

PubMed

Acosta, Eric; Muniz, Gilbert; Armonda, Rocco; Bowyer, Mark; Liu, Alan

2008-01-01

Virtual Reality-based surgical simulators can utilize Collaborative Virtual Environments (C-VEs) to provide team-based training. To support real-time interactions, C-VEs are typically replicated on each user's local computer and a synchronization method helps keep all local copies consistent. This approach does not work well for voxel-based C-VEs since large and frequent volumetric updates make synchronization difficult. This paper describes a method that allows multiple users to interact within a voxel-based C-VE for a craniotomy simulator being developed. Our C-VE method requires smaller update sizes and provides faster synchronization update rates than volumetric-based methods. Additionally, we address network bandwidth/latency issues to simulate networked haptic and bone drilling tool interactions with a voxel-based skull C-VE.
An adaptive approach to the dynamic allocation of buffer storage. M.S. Thesis

NASA Technical Reports Server (NTRS)

Crooke, S. C.

1970-01-01

Several strategies for the dynamic allocation of buffer storage are simulated and compared. The basic algorithms investigated, using actual statistics observed in the Univac 1108 EXEC 8 System, include the buddy method and the first-fit method. Modifications are made to the basic methods in an effort to improve and to measure allocation performance. A simulation model of an adaptive strategy is developed which permits interchanging the two different methods, the buddy and the first-fit methods with some modifications. Using an adaptive strategy, each method may be employed in the statistical environment in which its performance is superior to the other method.
A method for spectral DNS of low Rm channel flows based on the least dissipative modes

NASA Astrophysics Data System (ADS)

Kornet, Kacper; Pothérat, Alban

2015-10-01

We put forward a new type of spectral method for the direct numerical simulation of flows where anisotropy or very fine boundary layers are present. The main idea is to take advantage of the fact that such structures are dissipative and that their presence should reduce the number of degrees of freedom of the flow, when paradoxically, their fine resolution incurs extra computational cost in most current methods. The principle of this method is to use a functional basis with elements that already include these fine structures so as to avoid these extra costs. This leads us to develop an algorithm to implement a spectral method for arbitrary functional bases, and in particular, non-orthogonal ones. We construct a basic implementation of this algorithm to simulate magnetohydrodynamic (MHD) channel flows with an externally imposed, transverse magnetic field, where very thin boundary layers are known to develop along the channel walls. In this case, the sought functional basis can be built out of the eigenfunctions of the dissipation operator, which incorporate these boundary layers, and it turns out to be non-orthogonal. We validate this new scheme against numerical simulations of freely decaying MHD turbulence based on a finite volume code and it is found to provide accurate results. Its ability to fully resolve wall-bounded turbulence with a number of modes close to that required by the dynamics is demonstrated on a simple example. This opens the way to full-blown simulations of MHD turbulence under very high magnetic fields. Until now such simulations were too computationally expensive. In contrast to traditional methods the computational cost of the proposed method, does not depend on the intensity of the magnetic field.
Direct Harmonic Linear Navier-Stokes Methods for Efficient Simulation of Wave Packets

NASA Technical Reports Server (NTRS)

Streett, C. L.

1998-01-01

Wave packets produced by localized disturbances play an important role in transition in three-dimensional boundary layers, such as that on a swept wing. Starting with the receptivity process, we show the effects of wave-space energy distribution on the development of packets and other three-dimensional disturbance patterns. Nonlinearity in the receptivity process is specifically addressed, including demonstration of an effect which can enhance receptivity of traveling crossflow disturbances. An efficient spatial numerical simulation method is allowing most of the simulations presented to be carried out on a workstation.
Computational simulation of laser heat processing of materials

NASA Astrophysics Data System (ADS)

Shankar, Vijaya; Gnanamuthu, Daniel

1987-04-01

A computational model simulating the laser heat treatment of AISI 4140 steel plates with a CW CO2 laser beam has been developed on the basis of the three-dimensional, time-dependent heat equation (subject to the appropriate boundary conditions). The solution method is based on Newton iteration applied to a triple-approximate factorized form of the equation. The method is implicit and time-accurate; the maintenance of time-accuracy in the numerical formulation is noted to be critical for the simulation of finite length workpieces with a finite laser beam dwell time.
Fast estimation of first-order scattering in a medical x-ray computed tomography scanner using a ray-tracing technique.

PubMed

Liu, Xin

2014-01-01

This study describes a deterministic method for simulating the first-order scattering in a medical computed tomography scanner. The method was developed based on a physics model of x-ray photon interactions with matter and a ray tracing technique. The results from simulated scattering were compared to the ones from an actual scattering measurement. Two phantoms with homogeneous and heterogeneous material distributions were used in the scattering simulation and measurement. It was found that the simulated scatter profile was in agreement with the measurement result, with an average difference of 25% or less. Finally, tomographic images with artifacts caused by scatter were corrected based on the simulated scatter profiles. The image quality improved significantly.
An Ellipsoidal Particle-Finite Element Method for Hypervelocity Impact Simulation. Chapter 1

NASA Technical Reports Server (NTRS)

Shivarama, Ravishankar; Fahrenthold, Eric P.

2004-01-01

A number of coupled particle-element and hybrid particle-element methods have been developed for the simulation of hypervelocity impact problems, to avoid certain disadvantages associated with the use of pure continuum based or pure particle based methods. To date these methods have employed spherical particles. In recent work a hybrid formulation has been extended to the ellipsoidal particle case. A model formulation approach based on Lagrange's equations, with particles entropies serving as generalized coordinates, avoids the angular momentum conservation problems which have been reported with ellipsoidal smooth particle hydrodynamics models.
Large-Eddy/Lattice Boltzmann Simulations of Micro-blowing Strategies for Subsonic and Supersonic Drag Control

NASA Technical Reports Server (NTRS)

Menon, Suresh

2003-01-01

This report summarizes the progress made in the first 8 to 9 months of this research. The Lattice Boltzmann Equation (LBE) methodology for Large-eddy Simulations (LES) of microblowing has been validated using a jet-in-crossflow test configuration. In this study, the flow intake is also simulated to allow the interaction to occur naturally. The Lattice Boltzmann Equation Large-eddy Simulations (LBELES) approach is capable of capturing not only the flow features associated with the flow, such as hairpin vortices and recirculation behind the jet, but also is able to show better agreement with experiments when compared to previous RANS predictions. The LBELES is shown to be computationally very efficient and therefore, a viable method for simulating the injection process. Two strategies have been developed to simulate multi-hole injection process as in the experiment. In order to allow natural interaction between the injected fluid and the primary stream, the flow intakes for all the holes have to be simulated. The LBE method is computationally efficient but is still 3D in nature and therefore, there may be some computational penalty. In order to study a large number or holes, a new 1D subgrid model has been developed that will simulate a reduced form of the Navier-Stokes equation in these holes.
Analysis of the impact of simulation model simplifications on the quality of low-energy buildings simulation results

NASA Astrophysics Data System (ADS)

Klimczak, Marcin; Bojarski, Jacek; Ziembicki, Piotr; Kęskiewicz, Piotr

2017-11-01

The requirements concerning energy performance of buildings and their internal installations, particularly HVAC systems, have been growing continuously in Poland and all over the world. The existing, traditional calculation methods following from the static heat exchange model are frequently not sufficient for a reasonable heating design of a building. Both in Poland and elsewhere in the world, methods and software are employed which allow a detailed simulation of the heating and moisture conditions in a building, and also an analysis of the performance of HVAC systems within a building. However, these systems are usually difficult in use and complex. In addition, the development of a simulation model that is sufficiently adequate to the real building requires considerable time involvement of a designer, is time-consuming and laborious. A simplification of the simulation model of a building renders it possible to reduce the costs of computer simulations. The paper analyses in detail the effect of introducing a number of different variants of the simulation model developed in Design Builder on the quality of final results obtained. The objective of this analysis is to find simplifications which allow obtaining simulation results which have an acceptable level of deviations from the detailed model, thus facilitating a quick energy performance analysis of a given building.
Simulation of OSCM Concepts for HQ SACT

DTIC Science & Technology

2007-06-01

effective method for creating understanding, identifying problems and developing solutions. • Simulation of a goal driven organization is a cost...effective method to visualize some aspects of the problem space Toolbox • The team used Extend™, a COTS product from Imagine That!® (http...Nations flow Model OSCM ATARES flow Batching A/C & Pallets Model ISAF Airbridge flow Flying and unbatching A/C Fleet Create resources Calculate flight
Efficiency of reactant site sampling in network-free simulation of rule-based models for biochemical systems

PubMed Central

Yang, Jin; Hlavacek, William S.

2011-01-01

Rule-based models, which are typically formulated to represent cell signaling systems, can now be simulated via various network-free simulation methods. In a network-free method, reaction rates are calculated for rules that characterize molecular interactions, and these rule rates, which each correspond to the cumulative rate of all reactions implied by a rule, are used to perform a stochastic simulation of reaction kinetics. Network-free methods, which can be viewed as generalizations of Gillespie’s method, are so named because these methods do not require that a list of individual reactions implied by a set of rules be explicitly generated, which is a requirement of other methods for simulating rule-based models. This requirement is impractical for rule sets that imply large reaction networks (i.e., long lists of individual reactions), as reaction network generation is expensive. Here, we compare the network-free simulation methods implemented in RuleMonkey and NFsim, general-purpose software tools for simulating rule-based models encoded in the BioNetGen language. The method implemented in NFsim uses rejection sampling to correct overestimates of rule rates, which introduces null events (i.e., time steps that do not change the state of the system being simulated). The method implemented in RuleMonkey uses iterative updates to track rule rates exactly, which avoids null events. To ensure a fair comparison of the two methods, we developed implementations of the rejection and rejection-free methods specific to a particular class of kinetic models for multivalent ligand-receptor interactions. These implementations were written with the intention of making them as much alike as possible, minimizing the contribution of irrelevant coding differences to efficiency differences. Simulation results show that performance of the rejection method is equal to or better than that of the rejection-free method over wide parameter ranges. However, when parameter values are such that ligand-induced aggregation of receptors yields a large connected receptor cluster, the rejection-free method is more efficient. PMID:21832806

Development and application of incrementally complex tools for wind turbine aerodynamics

NASA Astrophysics Data System (ADS)

Gundling, Christopher H.

Advances and availability of computational resources have made wind farm design using simulation tools a reality. Wind farms are battling two issues, affecting the cost of energy, that will make or break many future investments in wind energy. The most significant issue is the power reduction of downstream turbines operating in the wake of upstream turbines. The loss of energy from wind turbine wakes is difficult to predict and the underestimation of energy losses due to wakes has been a common problem throughout the industry. The second issue is a shorter lifetime of blades and past failures of gearboxes due to increased fluctuations in the unsteady loading of waked turbines. The overall goal of this research is to address these problems by developing a platform for a multi-fidelity wind turbine aerodynamic performance and wake prediction tool. Full-scale experiments in the field have dramatically helped researchers understand the unique issues inside a large wind farm, but experimental methods can only be used to a limited extent due to the cost of such field studies and the size of wind farms. The uncertainty of the inflow is another inherent drawback of field experiments. Therefore, computational fluid dynamics (CFD) predictions, strategically validated using carefully performed wind farm field campaigns, are becoming a more standard design practice. The developed CFD models include a blade element model (BEM) code with a free-vortex wake, an actuator disk or line based method with large eddy simulations (LES) and a fully resolved rotor based method with detached eddy simulations (DES) and adaptive mesh refinement (AMR). To create more realistic simulations, performance of a one-way coupling between different mesoscale atmospheric boundary layer (ABL) models and the three microscale CFD solvers is tested. These methods are validated using data from incrementally complex test cases that include the NREL Phase VI wind tunnel test, the Sexbierum wind farm and the Lillgrund offshore wind farm. By cross-comparing the lowest complexity free-vortex method with the higher complexity methods, a fast and accurate simulation tool has been generated that can perform wind farm simulations in a few hours.
Non-destructive identification of unknown minor phases in polycrystalline bulk alloys using three-dimensional X-ray diffraction

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

Yang, Yiming, E-mail: yangyiming1988@outlook.com

Minor phases make considerable contributions to the mechanical and physical properties of metals and alloys. Unfortunately, it is difficult to identify unknown minor phases in a bulk polycrystalline material using conventional metallographic methods. Here, a non-destructive method based on three-dimensional X-ray diffraction (3DXRD) is developed to solve this problem. Simulation results demonstrate that this method is simultaneously able to identify minor phase grains and reveal their positions, orientations and sizes within bulk alloys. According to systematic simulations, the 3DXRD method is practicable for an extensive sample set, including polycrystalline alloys with hexagonal, orthorhombic and cubic minor phases. Experiments were alsomore » conducted to confirm the simulation results. The results for a bulk sample of aluminum alloy AA6061 show that the crystal grains of an unexpected γ-Fe (austenite) phase can be identified, three-dimensionally and nondestructively. Therefore, we conclude that the 3DXRD method is a powerful tool for the identification of unknown minor phases in bulk alloys belonging to a variety of crystal systems. This method also has the potential to be used for in situ observations of the effects of minor phases on the crystallographic behaviors of alloys. - Highlights: •A method based on 3DXRD is developed for identification of unknown minor phase. •Grain position, orientation and size, is simultaneously acquired. •A systematic simulation demonstrated the applicability of the proposed method. •Experimental results on a AA6061 sample confirmed the practicability of the method.« less
Development of groundwater vulnerability zones in a data-scarce eogenetic karst area using Head-Guided Zonation and particle-tracking simulation methods.

PubMed

Klaas, Dua K S Y; Imteaz, Monzur Alam; Arulrajah, Arul

2017-10-01

Delineation of groundwater vulnerability zones based on a valid groundwater model is crucial towards an accurate design of management strategies. However, limited data often restrain the development of a robust groundwater model. This study presents a methodology to develop groundwater vulnerability zones in a data-scarce area. The Head-Guided Zonation (HGZ) method was applied on the recharge area of Oemau Spring in Rote Island, Indonesia, which is under potential risk of contamination from rapid land use changes. In this method the model domain is divided into zones of piecewise constant into which the values of subsurface properties are assigned in the parameterisation step. Using reverse particle-tracking simulation on the calibrated and validated groundwater model, the simulation results (travel time and pathline trajectory) were combined with the potential groundwater contamination risk from human activities (land use type and current practice) to develop three vulnerability zones. The corresponding preventive management strategies were proposed to protect the spring from contamination and to ensure provision of safe and good quality water from the spring. Copyright © 2017 Elsevier Ltd. All rights reserved.
Selecting a dynamic simulation modeling method for health care delivery research-part 2: report of the ISPOR Dynamic Simulation Modeling Emerging Good Practices Task Force.

PubMed

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

2015-03-01

In a previous report, the ISPOR Task Force on Dynamic Simulation Modeling Applications in Health Care Delivery Research Emerging Good Practices introduced the fundamentals of dynamic simulation modeling and identified the types of health care delivery problems for which dynamic simulation modeling can be used more effectively than other modeling methods. The hierarchical relationship between the health care delivery system, providers, patients, and other stakeholders exhibits a level of complexity that ought to be captured using dynamic simulation modeling methods. As a tool to help researchers decide whether dynamic simulation modeling is an appropriate method for modeling the effects of an intervention on a health care system, we presented the System, Interactions, Multilevel, Understanding, Loops, Agents, Time, Emergence (SIMULATE) checklist consisting of eight elements. This report builds on the previous work, systematically comparing each of the three most commonly used dynamic simulation modeling methods-system dynamics, discrete-event simulation, and agent-based modeling. We review criteria for selecting the most suitable method depending on 1) the purpose-type of problem and research questions being investigated, 2) the object-scope of the model, and 3) the method to model the object to achieve the purpose. Finally, we provide guidance for emerging good practices for dynamic simulation modeling in the health sector, covering all aspects, from the engagement of decision makers in the model design through model maintenance and upkeep. We conclude by providing some recommendations about the application of these methods to add value to informed decision making, with an emphasis on stakeholder engagement, starting with the problem definition. Finally, we identify areas in which further methodological development will likely occur given the growing "volume, velocity and variety" and availability of "big data" to provide empirical evidence and techniques such as machine learning for parameter estimation in dynamic simulation models. Upon reviewing this report in addition to using the SIMULATE checklist, the readers should be able to identify whether dynamic simulation modeling methods are appropriate to address the problem at hand and to recognize the differences of these methods from those of other, more traditional modeling approaches such as Markov models and decision trees. This report provides an overview of these modeling methods and examples of health care system problems in which such methods have been useful. The primary aim of the report was to aid decisions as to whether these simulation methods are appropriate to address specific health systems problems. The report directs readers to other resources for further education on these individual modeling methods for system interventions in the emerging field of health care delivery science and implementation. Copyright © 2015. Published by Elsevier Inc.
Kernel PLS Estimation of Single-trial Event-related Potentials

NASA Technical Reports Server (NTRS)

Rosipal, Roman; Trejo, Leonard J.

2004-01-01

Nonlinear kernel partial least squaes (KPLS) regressior, is a novel smoothing approach to nonparametric regression curve fitting. We have developed a KPLS approach to the estimation of single-trial event related potentials (ERPs). For improved accuracy of estimation, we also developed a local KPLS method for situations in which there exists prior knowledge about the approximate latency of individual ERP components. To assess the utility of the KPLS approach, we compared non-local KPLS and local KPLS smoothing with other nonparametric signal processing and smoothing methods. In particular, we examined wavelet denoising, smoothing splines, and localized smoothing splines. We applied these methods to the estimation of simulated mixtures of human ERPs and ongoing electroencephalogram (EEG) activity using a dipole simulator (BESA). In this scenario we considered ongoing EEG to represent spatially and temporally correlated noise added to the ERPs. This simulation provided a reasonable but simplified model of real-world ERP measurements. For estimation of the simulated single-trial ERPs, local KPLS provided a level of accuracy that was comparable with or better than the other methods. We also applied the local KPLS method to the estimation of human ERPs recorded in an experiment on co,onitive fatigue. For these data, the local KPLS method provided a clear improvement in visualization of single-trial ERPs as well as their averages. The local KPLS method may serve as a new alternative to the estimation of single-trial ERPs and improvement of ERP averages.
Examining Reuse in LaSRS++-Based Projects

NASA Technical Reports Server (NTRS)

Madden, Michael M.

2001-01-01

NASA Langley Research Center (LaRC) developed the Langley Standard Real-Time Simulation in C++ (LaSRS++) to consolidate all software development for its simulation facilities under one common framework. A common framework promised a decrease in the total development effort for a new simulation by encouraging software reuse. To judge the success of LaSRS++ in this regard, reuse metrics were extracted from 11 aircraft models. Three methods that employ static analysis of the code were used to identify the reusable components. For the method that provides the best estimate, reuse levels fall between 66% and 95% indicating a high degree of reuse. Additional metrics provide insight into the extent of the foundation that LaSRS++ provides to new simulation projects. When creating variants of an aircraft, LaRC developers use object-oriented design to manage the aircraft as a reusable resource. Variants modify the aircraft for a research project or embody an alternate configuration of the aircraft. The variants inherit from the aircraft model. The variants use polymorphism to extend or redefine aircraft behaviors to meet the research requirements or to match the alternate configuration. Reuse level metrics were extracted from 10 variants. Reuse levels of aircraft by variants were 60% - 99%.
A new ChainMail approach for real-time soft tissue simulation.

PubMed

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

2016-07-03

This paper presents a new ChainMail method for real-time soft tissue simulation. This method enables the use of different material properties for chain elements to accommodate various materials. Based on the ChainMail bounding region, a new time-saving scheme is developed to improve computational efficiency for isotropic materials. The proposed method also conserves volume and strain energy. Experimental results demonstrate that the proposed ChainMail method can not only accommodate isotropic, anisotropic and heterogeneous materials but also model incompressibility and relaxation behaviors of soft tissues. Further, the proposed method can achieve real-time computational performance.
Implementation of virtual models from sheet metal forming simulation into physical 3D colour models using 3D printing

NASA Astrophysics Data System (ADS)

Junk, S.

2016-08-01

Today the methods of numerical simulation of sheet metal forming offer a great diversity of possibilities for optimization in product development and in process design. However, the results from simulation are only available as virtual models. Because there are any forming tools available during the early stages of product development, physical models that could serve to represent the virtual results are therefore lacking. Physical 3D-models can be created using 3D-printing and serve as an illustration and present a better understanding of the simulation results. In this way, the results from the simulation can be made more “comprehensible” within a development team. This paper presents the possibilities of 3D-colour printing with particular consideration of the requirements regarding the implementation of sheet metal forming simulation. Using concrete examples of sheet metal forming, the manufacturing of 3D colour models will be expounded upon on the basis of simulation results.
A Locally Modal B-Spline Based Full-Vector Finite-Element Method with PML for Nonlinear and Lossy Plasmonic Waveguide

NASA Astrophysics Data System (ADS)

Karimi, Hossein; Nikmehr, Saeid; Khodapanah, Ehsan

2016-09-01

In this paper, we develop a B-spline finite-element method (FEM) based on a locally modal wave propagation with anisotropic perfectly matched layers (PMLs), for the first time, to simulate nonlinear and lossy plasmonic waveguides. Conventional approaches like beam propagation method, inherently omit the wave spectrum and do not provide physical insight into nonlinear modes especially in the plasmonic applications, where nonlinear modes are constructed by linear modes with very close propagation constant quantities. Our locally modal B-spline finite element method (LMBS-FEM) does not suffer from the weakness of the conventional approaches. To validate our method, first, propagation of wave for various kinds of linear, nonlinear, lossless and lossy materials of metal-insulator plasmonic structures are simulated using LMBS-FEM in MATLAB and the comparisons are made with FEM-BPM module of COMSOL Multiphysics simulator and B-spline finite-element finite-difference wide angle beam propagation method (BSFEFD-WABPM). The comparisons show that not only our developed numerical approach is computationally more accurate and efficient than conventional approaches but also it provides physical insight into the nonlinear nature of the propagation modes.
RuleMonkey: software for stochastic simulation of rule-based models

PubMed Central

2010-01-01

Background The system-level dynamics of many molecular interactions, particularly protein-protein interactions, can be conveniently represented using reaction rules, which can be specified using model-specification languages, such as the BioNetGen language (BNGL). A set of rules implicitly defines a (bio)chemical reaction network. The reaction network implied by a set of rules is often very large, and as a result, generation of the network implied by rules tends to be computationally expensive. Moreover, the cost of many commonly used methods for simulating network dynamics is a function of network size. Together these factors have limited application of the rule-based modeling approach. Recently, several methods for simulating rule-based models have been developed that avoid the expensive step of network generation. The cost of these "network-free" simulation methods is independent of the number of reactions implied by rules. Software implementing such methods is now needed for the simulation and analysis of rule-based models of biochemical systems. Results Here, we present a software tool called RuleMonkey, which implements a network-free method for simulation of rule-based models that is similar to Gillespie's method. The method is suitable for rule-based models that can be encoded in BNGL, including models with rules that have global application conditions, such as rules for intramolecular association reactions. In addition, the method is rejection free, unlike other network-free methods that introduce null events, i.e., steps in the simulation procedure that do not change the state of the reaction system being simulated. We verify that RuleMonkey produces correct simulation results, and we compare its performance against DYNSTOC, another BNGL-compliant tool for network-free simulation of rule-based models. We also compare RuleMonkey against problem-specific codes implementing network-free simulation methods. Conclusions RuleMonkey enables the simulation of rule-based models for which the underlying reaction networks are large. It is typically faster than DYNSTOC for benchmark problems that we have examined. RuleMonkey is freely available as a stand-alone application http://public.tgen.org/rulemonkey. It is also available as a simulation engine within GetBonNie, a web-based environment for building, analyzing and sharing rule-based models. PMID:20673321
Genetic Simulation Tools for Post-Genome Wide Association Studies of Complex Diseases

PubMed Central

Amos, Christopher I.; Bafna, Vineet; Hauser, Elizabeth R.; Hernandez, Ryan D.; Li, Chun; Liberles, David A.; McAllister, Kimberly; Moore, Jason H.; Paltoo, Dina N.; Papanicolaou, George J.; Peng, Bo; Ritchie, Marylyn D.; Rosenfeld, Gabriel; Witte, John S.

2014-01-01

Genetic simulation programs are used to model data under specified assumptions to facilitate the understanding and study of complex genetic systems. Standardized data sets generated using genetic simulation are essential for the development and application of novel analytical tools in genetic epidemiology studies. With continuing advances in high-throughput genomic technologies and generation and analysis of larger, more complex data sets, there is a need for updating current approaches in genetic simulation modeling. To provide a forum to address current and emerging challenges in this area, the National Cancer Institute (NCI) sponsored a workshop, entitled “Genetic Simulation Tools for Post-Genome Wide Association Studies of Complex Diseases” at the National Institutes of Health (NIH) in Bethesda, Maryland on March 11-12, 2014. The goals of the workshop were to: (i) identify opportunities, challenges and resource needs for the development and application of genetic simulation models; (ii) improve the integration of tools for modeling and analysis of simulated data; and (iii) foster collaborations to facilitate development and applications of genetic simulation. During the course of the meeting the group identified challenges and opportunities for the science of simulation, software and methods development, and collaboration. This paper summarizes key discussions at the meeting, and highlights important challenges and opportunities to advance the field of genetic simulation. PMID:25371374
Simulation of Powder Layer Deposition in Additive Manufacturing Processes Using the Discrete Element Method

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

Herbold, E. B.; Walton, O.; Homel, M. A.

2015-10-26

This document serves as a final report to a small effort where several improvements were added to a LLNL code GEODYN-L to develop Discrete Element Method (DEM) algorithms coupled to Lagrangian Finite Element (FE) solvers to investigate powder-bed formation problems for additive manufacturing. The results from these simulations will be assessed for inclusion as the initial conditions for Direct Metal Laser Sintering (DMLS) simulations performed with ALE3D. The algorithms were written and performed on parallel computing platforms at LLNL. The total funding level was 3-4 weeks of an FTE split amongst two staff scientists and one post-doc. The DEM simulationsmore » emulated, as much as was feasible, the physical process of depositing a new layer of powder over a bed of existing powder. The DEM simulations utilized truncated size distributions spanning realistic size ranges with a size distribution profile consistent with realistic sample set. A minimum simulation sample size on the order of 40-particles square by 10-particles deep was utilized in these scoping studies in order to evaluate the potential effects of size segregation variation with distance displaced in front of a screed blade. A reasonable method for evaluating the problem was developed and validated. Several simulations were performed to show the viability of the approach. Future investigations will focus on running various simulations investigating powder particle sizing and screen geometries.« less
Simulation of Plasma Jet Merger and Liner Formation within the PLX- α Project

NASA Astrophysics Data System (ADS)

Samulyak, Roman; Chen, Hsin-Chiang; Shih, Wen; Hsu, Scott

2015-11-01

Detailed numerical studies of the propagation and merger of high Mach number argon plasma jets and the formation of plasma liners have been performed using the newly developed method of Lagrangian particles (LP). The LP method significantly improves accuracy and mathematical rigor of common particle-based numerical methods such as smooth particle hydrodynamics while preserving their main advantages compared to grid-based methods. A brief overview of the LP method will be presented. The Lagrangian particle code implements main relevant physics models such as an equation of state for argon undergoing atomic physics transformation, radiation losses in thin optical limit, and heat conduction. Simulations of the merger of two plasma jets are compared with experimental data from past PLX experiments. Simulations quantify the effect of oblique shock waves, ionization, and radiation processes on the jet merger process. Results of preliminary simulations of future PLX- alpha experiments involving the ~ π / 2 -solid-angle plasma-liner configuration with 9 guns will also be presented. Partially supported by ARPA-E's ALPHA program.
spMC: an R-package for 3D lithological reconstructions based on spatial Markov chains

NASA Astrophysics Data System (ADS)

Sartore, Luca; Fabbri, Paolo; Gaetan, Carlo

2016-09-01

The paper presents the spatial Markov Chains (spMC) R-package and a case study of subsoil simulation/prediction located in a plain site of Northeastern Italy. spMC is a quite complete collection of advanced methods for data inspection, besides spMC implements Markov Chain models to estimate experimental transition probabilities of categorical lithological data. Furthermore, simulation methods based on most known prediction methods (as indicator Kriging and CoKriging) were implemented in spMC package. Moreover, other more advanced methods are available for simulations, e.g. path methods and Bayesian procedures, that exploit the maximum entropy. Since the spMC package was developed for intensive geostatistical computations, part of the code is implemented for parallel computations via the OpenMP constructs. A final analysis of this computational efficiency compares the simulation/prediction algorithms by using different numbers of CPU cores, and considering the example data set of the case study included in the package.
Simulation of two-phase flow in horizontal fracture networks with numerical manifold method

NASA Astrophysics Data System (ADS)

Ma, G. W.; Wang, H. D.; Fan, L. F.; Wang, B.

2017-10-01

The paper presents simulation of two-phase flow in discrete fracture networks with numerical manifold method (NMM). Each phase of fluids is considered to be confined within the assumed discrete interfaces in the present method. The homogeneous model is modified to approach the mixed fluids. A new mathematical cover formation for fracture intersection is proposed to satisfy the mass conservation. NMM simulations of two-phase flow in a single fracture, intersection, and fracture network are illustrated graphically and validated by the analytical method or the finite element method. Results show that the motion status of discrete interface significantly depends on the ratio of mobility of two fluids rather than the value of the mobility. The variation of fluid velocity in each fracture segment and the driven fluid content are also influenced by the ratio of mobility. The advantages of NMM in the simulation of two-phase flow in a fracture network are demonstrated in the present study, which can be further developed for practical engineering applications.
Monte Carlo simulation for kinetic chemotaxis model: An application to the traveling population wave

NASA Astrophysics Data System (ADS)

Yasuda, Shugo

2017-02-01

A Monte Carlo simulation of chemotactic bacteria is developed on the basis of the kinetic model and is applied to a one-dimensional traveling population wave in a microchannel. In this simulation, the Monte Carlo method, which calculates the run-and-tumble motions of bacteria, is coupled with a finite volume method to calculate the macroscopic transport of the chemical cues in the environment. The simulation method can successfully reproduce the traveling population wave of bacteria that was observed experimentally and reveal the microscopic dynamics of bacterium coupled with the macroscopic transports of the chemical cues and bacteria population density. The results obtained by the Monte Carlo method are also compared with the asymptotic solution derived from the kinetic chemotaxis equation in the continuum limit, where the Knudsen number, which is defined by the ratio of the mean free path of bacterium to the characteristic length of the system, vanishes. The validity of the Monte Carlo method in the asymptotic behaviors for small Knudsen numbers is numerically verified.
Conversion from Engineering Units to Telemetry Counts on Dryden Flight Simulators

NASA Technical Reports Server (NTRS)

Fantini, Jay A.

1998-01-01

Dryden real-time flight simulators encompass the simulation of pulse code modulation (PCM) telemetry signals. This paper presents a new method whereby the calibration polynomial (from first to sixth order), representing the conversion from counts to engineering units (EU), is numerically inverted in real time. The result is less than one-count error for valid EU inputs. The Newton-Raphson method is used to numerically invert the polynomial. A reverse linear interpolation between the EU limits is used to obtain an initial value for the desired telemetry count. The method presented here is not new. What is new is how classical numerical techniques are optimized to take advantage of modem computer power to perform the desired calculations in real time. This technique makes the method simple to understand and implement. There are no interpolation tables to store in memory as in traditional methods. The NASA F-15 simulation converts and transmits over 1000 parameters at 80 times/sec. This paper presents algorithm development, FORTRAN code, and performance results.
A Prediction Method of Binding Free Energy of Protein and Ligand

NASA Astrophysics Data System (ADS)

Yang, Kun; Wang, Xicheng

2010-05-01

Predicting the binding free energy is an important problem in bimolecular simulation. Such prediction would be great benefit in understanding protein functions, and may be useful for computational prediction of ligand binding strengths, e.g., in discovering pharmaceutical drugs. Free energy perturbation (FEP)/thermodynamics integration (TI) is a classical method to explicitly predict free energy. However, this method need plenty of time to collect datum, and that attempts to deal with some simple systems and small changes of molecular structures. Another one for estimating ligand binding affinities is linear interaction energy (LIE) method. This method employs averages of interaction potential energy terms from molecular dynamics simulations or other thermal conformational sampling techniques. Incorporation of systematic deviations from electrostatic linear response, derived from free energy perturbation studies, into the absolute binding free energy expression significantly enhances the accuracy of the approach. However, it also is time-consuming work. In this paper, a new prediction method based on steered molecular dynamics (SMD) with direction optimization is developed to compute binding free energy. Jarzynski's equality is used to derive the PMF or free-energy. The results for two numerical examples are presented, showing that the method has good accuracy and efficiency. The novel method can also simulate whole binding proceeding and give some important structural information about development of new drugs.
A Proposal of Monitoring and Forecasting Method for Crustal Activity in and around Japan with 3-dimensional Heterogeneous Medium Using a Large-scale High-fidelity Finite Element Simulation

NASA Astrophysics Data System (ADS)

Hori, T.; Agata, R.; Ichimura, T.; Fujita, K.; Yamaguchi, T.; Takahashi, N.

2017-12-01

Recently, we can obtain continuous dense surface deformation data on land and partly on the sea floor, the obtained data are not fully utilized for monitoring and forecasting of crustal activity, such as spatio-temporal variation in slip velocity on the plate interface including earthquakes, seismic wave propagation, and crustal deformation. For construct a system for monitoring and forecasting, it is necessary to develop a physics-based data analysis system including (1) a structural model with the 3D geometry of the plate inter-face and the material property such as elasticity and viscosity, (2) calculation code for crustal deformation and seismic wave propagation using (1), (3) inverse analysis or data assimilation code both for structure and fault slip using (1) & (2). To accomplish this, it is at least necessary to develop highly reliable large-scale simulation code to calculate crustal deformation and seismic wave propagation for 3D heterogeneous structure. Unstructured FE non-linear seismic wave simulation code has been developed. This achieved physics-based urban earthquake simulation enhanced by 1.08 T DOF x 6.6 K time-step. A high fidelity FEM simulation code with mesh generator has also been developed to calculate crustal deformation in and around Japan with complicated surface topography and subducting plate geometry for 1km mesh. This code has been improved the code for crustal deformation and achieved 2.05 T-DOF with 45m resolution on the plate interface. This high-resolution analysis enables computation of change of stress acting on the plate interface. Further, for inverse analyses, waveform inversion code for modeling 3D crustal structure has been developed, and the high-fidelity FEM code has been improved to apply an adjoint method for estimating fault slip and asthenosphere viscosity. Hence, we have large-scale simulation and analysis tools for monitoring. We are developing the methods for forecasting the slip velocity variation on the plate interface. Although the prototype is for elastic half space model, we are applying it for 3D heterogeneous structure with the high-fidelity FE model. Furthermore, large-scale simulation codes for monitoring are being implemented on the GPU clusters and analysis tools are developing to include other functions such as examination in model errors.
Advances in the Application of High-order Techniques in Simulation of Multi-disciplinary Phenomena

NASA Astrophysics Data System (ADS)

Gaitonde, D. V.; Visbal, M. R.

2003-03-01

This paper describes the development of a comprehensive high-fidelity algorithmic framework to simulate the three-dimensional fields associated with multi-disciplinary physics. A wide range of phenomena is considered, from aero-acoustics and turbulence to electromagnetics, non-linear fluid-structure interactions, and magnetogasdynamics. The scheme depends primarily on "spectral-like," up to sixth-order accurate compact-differencing and up to tenth-order filtering techniques. The tightly coupled procedure suppresses numerical instabilities commonly encountered with high-order methods on non-uniform meshes, near computational boundaries or in the simulation of nonlinear dynamics. Particular emphasis is placed on developing the proper metric evaluation procedures for three-dimensional moving and curvilinear meshes so that the advantages of higher-order schemes are retained in practical calculations. A domain-decomposition strategy based on finite-sized overlap regions and interface boundary treatments enables the development of highly scalable solvers. The utility of the method to simulate problems governed by widely disparate governing equations is demonstrated with several examples encompassing vortex dynamics, wave scattering, electro-fluid plasma interactions, and panel flutter.

Enhanced conformational sampling of nucleic acids by a new Hamiltonian replica exchange molecular dynamics approach.

PubMed

Curuksu, Jeremy; Zacharias, Martin

2009-03-14

Although molecular dynamics (MD) simulations have been applied frequently to study flexible molecules, the sampling of conformational states separated by barriers is limited due to currently possible simulation time scales. Replica-exchange (Rex)MD simulations that allow for exchanges between simulations performed at different temperatures (T-RexMD) can achieve improved conformational sampling. However, in the case of T-RexMD the computational demand grows rapidly with system size. A Hamiltonian RexMD method that specifically enhances coupled dihedral angle transitions has been developed. The method employs added biasing potentials as replica parameters that destabilize available dihedral substates and was applied to study coupled dihedral transitions in nucleic acid molecules. The biasing potentials can be either fixed at the beginning of the simulation or optimized during an equilibration phase. The method was extensively tested and compared to conventional MD simulations and T-RexMD simulations on an adenine dinucleotide system and on a DNA abasic site. The biasing potential RexMD method showed improved sampling of conformational substates compared to conventional MD simulations similar to T-RexMD simulations but at a fraction of the computational demand. It is well suited to study systematically the fine structure and dynamics of large nucleic acids under realistic conditions including explicit solvent and ions and can be easily extended to other types of molecules.
Modelling and scale-up of chemical flooding

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

Pope, G.A.; Lake, L.W.; Sepehrnoori, K.

1990-03-01

The objective of this research is to develop, validate, and apply a comprehensive chemical flooding simulator for chemical recovery processes involving surfactants, polymers, and alkaline chemicals in various combinations. This integrated program includes components of laboratory experiments, physical property modelling, scale-up theory, and numerical analysis as necessary and integral components of the simulation activity. We have continued to develop, test, and apply our chemical flooding simulator (UTCHEM) to a wide variety of laboratory and reservoir problems involving tracers, polymers, polymer gels, surfactants, and alkaline agents. Part I is an update on the Application of Higher-Order Methods in Chemical Flooding Simulation.more » This update focuses on the comparison of grid orientation effects for four different numerical methods implemented in UTCHEM. Part II is on Simulation Design Studies and is a continuation of Saad's Big Muddy surfactant pilot simulation study reported last year. Part III reports on the Simulation of Gravity Effects under conditions similar to those of some of the oil reservoirs in the North Sea. Part IV is on Determining Oil Saturation from Interwell Tracers UTCHEM is used for large-scale interwell tracer tests. A systematic procedure for estimating oil saturation from interwell tracer data is developed and a specific example based on the actual field data provided by Sun E P Co. is given. Part V reports on the Application of Vectorization and Microtasking for Reservoir Simulation. Part VI reports on Alkaline Simulation. The alkaline/surfactant/polymer flood compositional simulator (UTCHEM) reported last year is further extended to include reactions involving chemical species containing magnesium, aluminium and silicon as constituent elements. Part VII reports on permeability and trapping of microemulsion.« less
Simulation of spatially evolving turbulence and the applicability of Taylor's hypothesis in compressible flow

NASA Technical Reports Server (NTRS)

Lee, Sangsan; Lele, Sanjiva K.; Moin, Parviz

1992-01-01

For the numerical simulation of inhomogeneous turbulent flows, a method is developed for generating stochastic inflow boundary conditions with a prescribed power spectrum. Turbulence statistics from spatial simulations using this method with a low fluctuation Mach number are in excellent agreement with the experimental data, which validates the procedure. Turbulence statistics from spatial simulations are also compared to those from temporal simulations using Taylor's hypothesis. Statistics such as turbulence intensity, vorticity, and velocity derivative skewness compare favorably with the temporal simulation. However, the statistics of dilatation show a significant departure from those obtained in the temporal simulation. To directly check the applicability of Taylor's hypothesis, space-time correlations of fluctuations in velocity, vorticity, and dilatation are investigated. Convection velocities based on vorticity and velocity fluctuations are computed as functions of the spatial and temporal separations. The profile of the space-time correlation of dilatation fluctuations is explained via a wave propagation model.
Development and Validation of a Monte Carlo Simulation Tool for Multi-Pinhole SPECT

PubMed Central

Mok, Greta S. P.; Du, Yong; Wang, Yuchuan; Frey, Eric C.; Tsui, Benjamin M. W.

2011-01-01

Purpose In this work, we developed and validated a Monte Carlo simulation (MCS) tool for investigation and evaluation of multi-pinhole (MPH) SPECT imaging. Procedures This tool was based on a combination of the SimSET and MCNP codes. Photon attenuation and scatter in the object, as well as penetration and scatter through the collimator detector, are modeled in this tool. It allows accurate and efficient simulation of MPH SPECT with focused pinhole apertures and user-specified photon energy, aperture material, and imaging geometry. The MCS method was validated by comparing the point response function (PRF), detection efficiency (DE), and image profiles obtained from point sources and phantom experiments. A prototype single-pinhole collimator and focused four- and five-pinhole collimators fitted on a small animal imager were used for the experimental validations. We have also compared computational speed among various simulation tools for MPH SPECT, including SimSET-MCNP, MCNP, SimSET-GATE, and GATE for simulating projections of a hot sphere phantom. Results We found good agreement between the MCS and experimental results for PRF, DE, and image profiles, indicating the validity of the simulation method. The relative computational speeds for SimSET-MCNP, MCNP, SimSET-GATE, and GATE are 1: 2.73: 3.54: 7.34, respectively, for 120-view simulations. We also demonstrated the application of this MCS tool in small animal imaging by generating a set of low-noise MPH projection data of a 3D digital mouse whole body phantom. Conclusions The new method is useful for studying MPH collimator designs, data acquisition protocols, image reconstructions, and compensation techniques. It also has great potential to be applied for modeling the collimator-detector response with penetration and scatter effects for MPH in the quantitative reconstruction method. PMID:19779896
Quantum simulator review

NASA Astrophysics Data System (ADS)

Bednar, Earl; Drager, Steven L.

2007-04-01

Quantum information processing's objective is to utilize revolutionary computing capability based on harnessing the paradigm shift offered by quantum computing to solve classically hard and computationally challenging problems. Some of our computationally challenging problems of interest include: the capability for rapid image processing, rapid optimization of logistics, protecting information, secure distributed simulation, and massively parallel computation. Currently, one important problem with quantum information processing is that the implementation of quantum computers is difficult to realize due to poor scalability and great presence of errors. Therefore, we have supported the development of Quantum eXpress and QuIDD Pro, two quantum computer simulators running on classical computers for the development and testing of new quantum algorithms and processes. This paper examines the different methods used by these two quantum computing simulators. It reviews both simulators, highlighting each simulators background, interface, and special features. It also demonstrates the implementation of current quantum algorithms on each simulator. It concludes with summary comments on both simulators.
USING SIMULATION FOR POLLUTION PREVENTION

EPA Science Inventory

The ability to design or modify chemical processes in a way that minimizes the formation of unwanted by-products is an ongoing goal for process engineers. Two simulation and design methods are discussed here: Process Integration (PI) developed by El-Halwagi and Manousiouthakis a...
Analysis of the Characteristics of a Rotary Stepper Micromotor

NASA Astrophysics Data System (ADS)

Sone, Junji; Mizuma, Toshinari; Masunaga, Masakazu; Mochizuki, Shunsuke; Sarajic, Edin; Yamahata, Christophe; Fujita, Hiroyuki

A 3-phase electrostatic stepper micromotor was developed. To improve its performance for actual use, we have conducted numerical simulation to optimize the design. An improved simulation method is needed for calculation of various cases. To conduct circuit simulation of this micromotor, its structure is simplified, and a function for computing the force excited by the electrostatic field is added to the circuit simulator. We achieved a reasonably accurate simulation. We also considered an optimal drive waveform to achieve low-voltage operation.
THE MARK I BUSINESS SYSTEM SIMULATION MODEL

DTIC Science & Technology

of a large-scale business simulation model as a vehicle for doing research in management controls. The major results of the program were the...development of the Mark I business simulation model and the Simulation Package (SIMPAC). SIMPAC is a method and set of programs facilitating the construction...of large simulation models. The object of this document is to describe the Mark I Corporation model, state why parts of the business were modeled as they were, and indicate the research applications of the model. (Author)
A Quantitative Investigation of Entrainment and Detrainment in Numerically Simulated Convective Clouds. Pt. 1; Model Development

NASA Technical Reports Server (NTRS)

Cohen, Charles

1998-01-01

A method is developed which uses numerical tracers to make accurate diagnoses of entraimnent and detrainment rates and of the properties of the entrained and detrained air in numerically simulated clouds. The numerical advection scheme is modified to make it nondispersive, as required by the use of the tracers. Tests of the new method are made, and an appropriate definition of clouds is selected. Distributions of mixing fractions in the model consistently show maximums at the end points, for nearly undilute environmental air or nearly undilute cloud air, with a uniform distribution between. The cumulonimbus clouds simulated here entrain air that had been substantially changed by the clouds, and detrained air that is not necessarily representative of the cloud air at the same level.
GPU-based efficient realistic techniques for bleeding and smoke generation in surgical simulators.

PubMed

Halic, Tansel; Sankaranarayanan, Ganesh; De, Suvranu

2010-12-01

In actual surgery, smoke and bleeding due to cauterization processes provide important visual cues to the surgeon, which have been proposed as factors in surgical skill assessment. While several virtual reality (VR)-based surgical simulators have incorporated the effects of bleeding and smoke generation, they are not realistic due to the requirement of real-time performance. To be interactive, visual update must be performed at at least 30 Hz and haptic (touch) information must be refreshed at 1 kHz. Simulation of smoke and bleeding is, therefore, either ignored or simulated using highly simplified techniques, since other computationally intensive processes compete for the available Central Processing Unit (CPU) resources. In this study we developed a novel low-cost method to generate realistic bleeding and smoke in VR-based surgical simulators, which outsources the computations to the graphical processing unit (GPU), thus freeing up the CPU for other time-critical tasks. This method is independent of the complexity of the organ models in the virtual environment. User studies were performed using 20 subjects to determine the visual quality of the simulations compared to real surgical videos. The smoke and bleeding simulation were implemented as part of a laparoscopic adjustable gastric banding (LAGB) simulator. For the bleeding simulation, the original implementation using the shader did not incur noticeable overhead. However, for smoke generation, an input/output (I/O) bottleneck was observed and two different methods were developed to overcome this limitation. Based on our benchmark results, a buffered approach performed better than a pipelined approach and could support up to 15 video streams in real time. Human subject studies showed that the visual realism of the simulations were as good as in real surgery (median rating of 4 on a 5-point Likert scale). Based on the performance results and subject study, both bleeding and smoke simulations were concluded to be efficient, highly realistic and well suited to VR-based surgical simulators. Copyright © 2010 John Wiley & Sons, Ltd.
Emulation of rocket trajectory based on a six degree of freedom model

NASA Astrophysics Data System (ADS)

Zhang, Wenpeng; Li, Fan; Wu, Zhong; Li, Rong

2008-10-01

In this paper, a 6-DOF motion mathematical model is discussed. It is consisted of body dynamics and kinematics block, aero dynamics block and atmosphere block. Based on Simulink, the whole rocket trajectory mathematical model is developed. In this model, dynamic system simulation becomes easy and visual. The method of modularization design gives more convenience to transplant. At last, relevant data is given to be validated by Monte Carlo means. Simulation results show that the flight trajectory of the rocket can be simulated preferably by means of this model, and it also supplies a necessary simulating tool for the development of control system.
Improving Control System Cyber-State Awareness using Known Secure Sensor Measurements

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

Ondrej Linda; Milos Manic; Miles McQueen

Abstract—This paper presents design and simulation of a low cost and low false alarm rate method for improved cyber-state awareness of critical control systems - the Known Secure Sensor Measurements (KSSM) method. The KSSM concept relies on physical measurements to detect malicious falsification of the control systems state. The KSSM method can be incrementally integrated with already installed control systems for enhanced resilience. This paper reviews the previously developed theoretical KSSM concept and then describes a simulation of the KSSM system. A simulated control system network is integrated with the KSSM components. The effectiveness of detection of various intrusion scenariosmore » is demonstrated on several control system network topologies.« less
The SENSEI Generic In Situ Interface

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

Ayachit, Utkarsh; Whitlock, Brad; Wolf, Matthew

The SENSEI generic in situ interface is an API that promotes code portability and reusability. From the simulation view, a developer can instrument their code with the SENSEI API and then make make use of any number of in situ infrastructures. From the method view, a developer can write an in situ method using the SENSEI API, then expect it to run in any number of in situ infrastructures, or be invoked directly from a simulation code, with little or no modification. This paper presents the design principles underlying the SENSEI generic interface, along with some simplified coding examples.
LES, DNS and RANS for the analysis of high-speed turbulent reacting flows

NASA Technical Reports Server (NTRS)

Adumitroaie, V.; Colucci, P. J.; Taulbee, D. B.; Givi, P.

1995-01-01

The purpose of this research is to continue our efforts in advancing the state of knowledge in large eddy simulation (LES), direct numerical simulation (DNS), and Reynolds averaged Navier Stokes (RANS) methods for the computational analysis of high-speed reacting turbulent flows. In the second phase of this work, covering the period 1 Aug. 1994 - 31 Jul. 1995, we have focused our efforts on two programs: (1) developments of explicit algebraic moment closures for statistical descriptions of compressible reacting flows and (2) development of Monte Carlo numerical methods for LES of chemically reacting flows.
Using Active Learning for Speeding up Calibration in Simulation Models.

PubMed

Cevik, Mucahit; Ergun, Mehmet Ali; Stout, Natasha K; Trentham-Dietz, Amy; Craven, Mark; Alagoz, Oguzhan

2016-07-01

Most cancer simulation models include unobservable parameters that determine disease onset and tumor growth. These parameters play an important role in matching key outcomes such as cancer incidence and mortality, and their values are typically estimated via a lengthy calibration procedure, which involves evaluating a large number of combinations of parameter values via simulation. The objective of this study is to demonstrate how machine learning approaches can be used to accelerate the calibration process by reducing the number of parameter combinations that are actually evaluated. Active learning is a popular machine learning method that enables a learning algorithm such as artificial neural networks to interactively choose which parameter combinations to evaluate. We developed an active learning algorithm to expedite the calibration process. Our algorithm determines the parameter combinations that are more likely to produce desired outputs and therefore reduces the number of simulation runs performed during calibration. We demonstrate our method using the previously developed University of Wisconsin breast cancer simulation model (UWBCS). In a recent study, calibration of the UWBCS required the evaluation of 378 000 input parameter combinations to build a race-specific model, and only 69 of these combinations produced results that closely matched observed data. By using the active learning algorithm in conjunction with standard calibration methods, we identify all 69 parameter combinations by evaluating only 5620 of the 378 000 combinations. Machine learning methods hold potential in guiding model developers in the selection of more promising parameter combinations and hence speeding up the calibration process. Applying our machine learning algorithm to one model shows that evaluating only 1.49% of all parameter combinations would be sufficient for the calibration. © The Author(s) 2015.
Using the mind as a simulator: a randomized controlled trial of mental training.

PubMed

Eldred-Evans, David; Grange, Philippe; Cheang, Adrian; Yamamoto, Hidekazu; Ayis, Salma; Mulla, Mubashir; Immenroth, Marc; Sharma, Davendra; Reedy, Gabriel

2013-01-01

Laparoscopic simulators have been introduced as safe and effective methods of developing basic skills. Mental training is a novel training method likened to using the mind as a simulator to mentally rehearse the movements of a task or operation. It is widely used by professional athletes and musicians and has been suggested as a technique that could be used by surgical trainees. The purpose of this study was to assess the use of mental training in developing basic laparoscopic skills in novices. Sixty-four medical students without laparoscopic experience were randomized into 4 groups. The first 3 groups were trained to cut a circle on a box trainer. Group 1 received no additional training (BT), Group 2 received additional virtual reality training (BT + VRS), and Group 3 received additional mental training (BT + MT). The fourth group was trained on a virtual reality simulator with additional mental training (box-free). The following 4 assessment criterias: time, accuracy, precision and overall performance were measured on both the box-trainer and virtual simulator. The mental training group (BT + MT) demonstrated improved laparoscopic skills over both assessments. The improvement in skills in the VRS group (BT + VRS) was limited to VRS assessment and not observed in the box assessment. The fourth group (box-free) had the worst performance on both methods of assessment. The addition of mental training led to improved laparoscopic skills development. It is a flexible technique and has the potential to challenge VRS as a more cost-effective training method associated with lower capital investment. Given the benefits of mental training with further research, it could be considered for inclusion in training curricula. Copyright © 2013 Association of Program Directors in Surgery. Published by Elsevier Inc. All rights reserved.
Development of a Physiologically Based Pharmacokinetic Model for Sinogliatin, a First-in-Class Glucokinase Activator, by Integrating Allometric Scaling, In Vitro to In Vivo Exploration and Steady-State Concentration-Mean Residence Time Methods: Mechanistic Understanding of its Pharmacokinetics.

PubMed

Song, Ling; Zhang, Yi; Jiang, Ji; Ren, Shuang; Chen, Li; Liu, Dongyang; Chen, Xijing; Hu, Pei

2018-04-06

The objective of this study was to develop a physiologically based pharmacokinetic (PBPK) model for sinogliatin (HMS-5552, dorzagliatin) by integrating allometric scaling (AS), in vitro to in vivo exploration (IVIVE), and steady-state concentration-mean residence time (C ss -MRT) methods and to provide mechanistic insight into its pharmacokinetic properties in humans. Human major pharmacokinetic parameters were analyzed using AS, IVIVE, and C ss -MRT methods with available preclinical in vitro and in vivo data to understand sinogliatin drug metabolism and pharmacokinetic (DMPK) characteristics and underlying mechanisms. On this basis, an initial mechanistic PBPK model of sinogliatin was developed. The initial PBPK model was verified using observed data from a single ascending dose (SAD) study and further optimized with various strategies. The final model was validated by simulating sinogliatin pharmacokinetics under a fed condition. The validated model was applied to support a clinical drug-drug interaction (DDI) study design and to evaluate the effects of intrinsic (hepatic cirrhosis, genetic) factors on drug exposure. The two-species scaling method using rat and dog data (TS- rat,dog ) was the best AS method in predicting human systemic clearance in the central compartment (CL). The IVIVE method confirmed that sinogliatin was predominantly metabolized by cytochrome P450 (CYP) 3A4. The C ss -MRT method suggested dog pharmacokinetic profiles were more similar to human pharmacokinetic profiles. The estimated CL using the AS and IVIVE approaches was within 1.5-fold of that observed. The C ss -MRT method in dogs also provided acceptable prediction of human pharmacokinetic characteristics. For the PBPK approach, the 90% confidence intervals (CIs) of the simulated maximum concentration (C max ), CL, and area under the plasma concentration-time curve (AUC) of sinogliatin were within those observed and the 90% CI of simulated time to C max (t max ) was closed to that observed for a dose range of 5-50 mg in the SAD study. The final PBPK model was validated by simulating sinogliatin pharmacokinetics with food. The 90% CIs of the simulated C max , CL, and AUC values for sinogliatin were within those observed and the 90% CI of the simulated t max was partially within that observed for the dose range of 25-200 mg in the multiple ascending dose (MAD) study. This PBPK model selected a final clinical DDI study design with itraconazole from four potential designs and also evaluated the effects of intrinsic (hepatic cirrhosis, genetic) factors on drug exposure. Sinogliatin pharmacokinetic properties were mechanistically understood by integrating all four methods and a mechanistic PBPK model was successfully developed and validated using clinical data. This PBPK model was applied to support the development of sinogliatin.
A high-order multi-zone cut-stencil method for numerical simulations of high-speed flows over complex geometries

NASA Astrophysics Data System (ADS)

Greene, Patrick T.; Eldredge, Jeff D.; Zhong, Xiaolin; Kim, John

2016-07-01

In this paper, we present a method for performing uniformly high-order direct numerical simulations of high-speed flows over arbitrary geometries. The method was developed with the goal of simulating and studying the effects of complex isolated roughness elements on the stability of hypersonic boundary layers. The simulations are carried out on Cartesian grids with the geometries imposed by a third-order cut-stencil method. A fifth-order hybrid weighted essentially non-oscillatory scheme was implemented to capture any steep gradients in the flow created by the geometries and a third-order Runge-Kutta method is used for time advancement. A multi-zone refinement method was also utilized to provide extra resolution at locations with expected complex physics. The combination results in a globally fourth-order scheme in space and third order in time. Results confirming the method's high order of convergence are shown. Two-dimensional and three-dimensional test cases are presented and show good agreement with previous results. A simulation of Mach 3 flow over the logo of the Ubuntu Linux distribution is shown to demonstrate the method's capabilities for handling complex geometries. Results for Mach 6 wall-bounded flow over a three-dimensional cylindrical roughness element are also presented. The results demonstrate that the method is a promising tool for the study of hypersonic roughness-induced transition.
Transient simulation of hydropower station with consideration of three-dimensional unsteady flow in turbine

NASA Astrophysics Data System (ADS)

Huang, W. D.; Fan, H. G.; Chen, N. X.

2012-11-01

To study the interaction between the transient flow in pipe and the unsteady turbulent flow in turbine, a coupled model of the transient flow in the pipe and three-dimensional unsteady flow in the turbine is developed based on the method of characteristics and the fluid governing equation in the accelerated rotational relative coordinate. The load-rejection process under the closing of guide vanes of the hydraulic power plant is simulated by the coupled method, the traditional transient simulation method and traditional three-dimensional unsteady flow calculation method respectively and the results are compared. The pressure, unit flux and rotation speed calculated by three methods show a similar change trend. However, because the elastic water hammer in the pipe and the pressure fluctuation in the turbine have been considered in the coupled method, the increase of pressure at spiral inlet is higher and the pressure fluctuation in turbine is stronger.
Strategic Mobility 21: Modeling, Simulation, and Analysis

DTIC Science & Technology

2010-04-14

using AnyLogic , which is a Java programmed, multi-method simulation modeling tool developed by XJ Technologies. The last section examines the academic... simulation model from an Arena platform to an AnyLogic based Web Service. MATLAB is useful for small problems with few nodes, but GAMS/CPLEX is better... Transportation Modeling Studio TM . The SCASN modeling and simulation program was designed to be generic in nature to allow for use by both commercial and

Workshop on Production and Uses of Simulated Lunar Materials

NASA Technical Reports Server (NTRS)

1991-01-01

A workshop entitled, Production and Uses of Simulated Lunar Materials, was convened to define the need for simulated lunar materials and examine related issues in support of extended space exploration and development. Lunar samples are a national treasure and cannot be sacrificed in sufficient quantity to test lunar resource utilization process adequately. Hence, the workshop focused on a detailed examination of the variety of potential simulants and the methods for their production.
Optimal sensor placement for control of a supersonic mixed-compression inlet with variable geometry

NASA Astrophysics Data System (ADS)

Moore, Kenneth Thomas

A method of using fluid dynamics models for the generation of models that are useable for control design and analysis is investigated. The problem considered is the control of the normal shock location in the VDC inlet, which is a mixed-compression, supersonic, variable-geometry inlet of a jet engine. A quasi-one-dimensional set of fluid equations incorporating bleed and moving walls is developed. An object-oriented environment is developed for simulation of flow systems under closed-loop control. A public interface between the controller and fluid classes is defined. A linear model representing the dynamics of the VDC inlet is developed from the finite difference equations, and its eigenstructure is analyzed. The order of this model is reduced using the square root balanced model reduction method to produce a reduced-order linear model that is suitable for control design and analysis tasks. A modification to this method that improves the accuracy of the reduced-order linear model for the purpose of sensor placement is presented and analyzed. The reduced-order linear model is used to develop a sensor placement method that quantifies as a function of the sensor location the ability of a sensor to provide information on the variable of interest for control. This method is used to develop a sensor placement metric for the VDC inlet. The reduced-order linear model is also used to design a closed loop control system to control the shock position in the VDC inlet. The object-oriented simulation code is used to simulate the nonlinear fluid equations under closed-loop control.
Molecular dynamics simulations of thermally activated edge dislocation unpinning from voids in α -Fe

NASA Astrophysics Data System (ADS)

Byggmästar, J.; Granberg, F.; Nordlund, K.

2017-10-01

In this study, thermal unpinning of edge dislocations from voids in α -Fe is investigated by means of molecular dynamics simulations. The activation energy as a function of shear stress and temperature is systematically determined. Simulations with a constant applied stress are compared with dynamic simulations with a constant strain rate. We found that a constant applied stress results in a temperature-dependent activation energy. The temperature dependence is attributed to the elastic softening of iron. If the stress is normalized with the softening of the specific shear modulus, the activation energy is shown to be temperature-independent. From the dynamic simulations, the activation energy as a function of critical shear stress was determined using previously developed methods. The results from the dynamic simulations are in good agreement with the constant stress simulations, after the normalization. This indicates that the computationally more efficient dynamic method can be used to obtain the activation energy as a function of stress and temperature. The obtained relation between stress, temperature, and activation energy can be used to introduce a stochastic unpinning event in larger-scale simulation methods, such as discrete dislocation dynamics.
RELAP-7 Level 2 Milestone Report: Demonstration of a Steady State Single Phase PWR Simulation with RELAP-7

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

David Andrs; Ray Berry; Derek Gaston

The document contains the simulation results of a steady state model PWR problem with the RELAP-7 code. The RELAP-7 code is the next generation nuclear reactor system safety analysis code being developed at Idaho National Laboratory (INL). The code is based on INL's modern scientific software development framework - MOOSE (Multi-Physics Object-Oriented Simulation Environment). This report summarizes the initial results of simulating a model steady-state single phase PWR problem using the current version of the RELAP-7 code. The major purpose of this demonstration simulation is to show that RELAP-7 code can be rapidly developed to simulate single-phase reactor problems. RELAP-7more » is a new project started on October 1st, 2011. It will become the main reactor systems simulation toolkit for RISMC (Risk Informed Safety Margin Characterization) and the next generation tool in the RELAP reactor safety/systems analysis application series (the replacement for RELAP5). The key to the success of RELAP-7 is the simultaneous advancement of physical models, numerical methods, and software design while maintaining a solid user perspective. Physical models include both PDEs (Partial Differential Equations) and ODEs (Ordinary Differential Equations) and experimental based closure models. RELAP-7 will eventually utilize well posed governing equations for multiphase flow, which can be strictly verified. Closure models used in RELAP5 and newly developed models will be reviewed and selected to reflect the progress made during the past three decades. RELAP-7 uses modern numerical methods, which allow implicit time integration, higher order schemes in both time and space, and strongly coupled multi-physics simulations. RELAP-7 is written with object oriented programming language C++. Its development follows modern software design paradigms. The code is easy to read, develop, maintain, and couple with other codes. Most importantly, the modern software design allows the RELAP-7 code to evolve with time. RELAP-7 is a MOOSE-based application. MOOSE (Multiphysics Object-Oriented Simulation Environment) is a framework for solving computational engineering problems in a well-planned, managed, and coordinated way. By leveraging millions of lines of open source software packages, such as PETSC (a nonlinear solver developed at Argonne National Laboratory) and LibMesh (a Finite Element Analysis package developed at University of Texas), MOOSE significantly reduces the expense and time required to develop new applications. Numerical integration methods and mesh management for parallel computation are provided by MOOSE. Therefore RELAP-7 code developers only need to focus on physics and user experiences. By using the MOOSE development environment, RELAP-7 code is developed by following the same modern software design paradigms used for other MOOSE development efforts. There are currently over 20 different MOOSE based applications ranging from 3-D transient neutron transport, detailed 3-D transient fuel performance analysis, to long-term material aging. Multi-physics and multiple dimensional analyses capabilities can be obtained by coupling RELAP-7 and other MOOSE based applications and by leveraging with capabilities developed by other DOE programs. This allows restricting the focus of RELAP-7 to systems analysis-type simulations and gives priority to retain and significantly extend RELAP5's capabilities.« less
AGR-1 Thermocouple Data Analysis

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

Jeff Einerson

2012-05-01

This report documents an effort to analyze measured and simulated data obtained in the Advanced Gas Reactor (AGR) fuel irradiation test program conducted in the INL's Advanced Test Reactor (ATR) to support the Next Generation Nuclear Plant (NGNP) R&D program. The work follows up on a previous study (Pham and Einerson, 2010), in which statistical analysis methods were applied for AGR-1 thermocouple data qualification. The present work exercises the idea that, while recognizing uncertainties inherent in physics and thermal simulations of the AGR-1 test, results of the numerical simulations can be used in combination with the statistical analysis methods tomore » further improve qualification of measured data. Additionally, the combined analysis of measured and simulation data can generate insights about simulation model uncertainty that can be useful for model improvement. This report also describes an experimental control procedure to maintain fuel target temperature in the future AGR tests using regression relationships that include simulation results. The report is organized into four chapters. Chapter 1 introduces the AGR Fuel Development and Qualification program, AGR-1 test configuration and test procedure, overview of AGR-1 measured data, and overview of physics and thermal simulation, including modeling assumptions and uncertainties. A brief summary of statistical analysis methods developed in (Pham and Einerson 2010) for AGR-1 measured data qualification within NGNP Data Management and Analysis System (NDMAS) is also included for completeness. Chapters 2-3 describe and discuss cases, in which the combined use of experimental and simulation data is realized. A set of issues associated with measurement and modeling uncertainties resulted from the combined analysis are identified. This includes demonstration that such a combined analysis led to important insights for reducing uncertainty in presentation of AGR-1 measured data (Chapter 2) and interpretation of simulation results (Chapter 3). The statistics-based simulation-aided experimental control procedure described for the future AGR tests is developed and demonstrated in Chapter 4. The procedure for controlling the target fuel temperature (capsule peak or average) is based on regression functions of thermocouple readings and other relevant parameters and accounting for possible changes in both physical and thermal conditions and in instrument performance.« less
Coupling of kinetic Monte Carlo simulations of surface reactions to transport in a fluid for heterogeneous catalytic reactor modeling.

PubMed

Schaefer, C; Jansen, A P J

2013-02-07

We have developed a method to couple kinetic Monte Carlo simulations of surface reactions at a molecular scale to transport equations at a macroscopic scale. This method is applicable to steady state reactors. We use a finite difference upwinding scheme and a gap-tooth scheme to efficiently use a limited amount of kinetic Monte Carlo simulations. In general the stochastic kinetic Monte Carlo results do not obey mass conservation so that unphysical accumulation of mass could occur in the reactor. We have developed a method to perform mass balance corrections that is based on a stoichiometry matrix and a least-squares problem that is reduced to a non-singular set of linear equations that is applicable to any surface catalyzed reaction. The implementation of these methods is validated by comparing numerical results of a reactor simulation with a unimolecular reaction to an analytical solution. Furthermore, the method is applied to two reaction mechanisms. The first is the ZGB model for CO oxidation in which inevitable poisoning of the catalyst limits the performance of the reactor. The second is a model for the oxidation of NO on a Pt(111) surface, which becomes active due to lateral interaction at high coverages of oxygen. This reaction model is based on ab initio density functional theory calculations from literature.
Research on hyperspectral dynamic scene and image sequence simulation

NASA Astrophysics Data System (ADS)

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

2016-10-01

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

PubMed

Gim, Yeonghyeon; Ko, Han Seo

2016-04-15

In this Letter, a three-dimensional (3D) optical correction method, which was verified by simulation, was developed to reconstruct droplet-based flow fields. In the simulation, a synthetic phantom was reconstructed using a simultaneous multiplicative algebraic reconstruction technique with three detectors positioned at the synthetic object (represented by the phantom), with offset angles of 30° relative to each other. Additionally, a projection matrix was developed using the ray tracing method. If the phantom is in liquid, the image of the phantom can be distorted since the light passes through a convex liquid-vapor interface. Because of the optical distortion effect, the projection matrix used to reconstruct a 3D field should be supplemented by the revision ray, instead of the original projection ray. The revision ray can be obtained from the refraction ray occurring on the surface of the liquid. As a result, the error on the reconstruction field of the phantom could be reduced using the developed optical correction method. In addition, the developed optical method was applied to a Taylor cone which was caused by the high voltage between the droplet and the substrate.
Hybrid thermal link-wise artificial compressibility method

NASA Astrophysics Data System (ADS)

Obrecht, Christian; Kuznik, Frédéric

2015-10-01

Thermal flow prediction is a subject of interest from a scientific and engineering points of view. Our motivation is to develop an accurate, easy to implement and highly scalable method for convective flows simulation. To this end, we present an extension to the link-wise artificial compressibility method (LW-ACM) for thermal simulation of weakly compressible flows. The novel hybrid formulation uses second-order finite difference operators of the energy equation based on the same stencils as the LW-ACM. For validation purposes, the differentially heated cubic cavity was simulated. The simulations remained stable for Rayleigh numbers up to Ra =108. The Nusselt numbers at isothermal walls and dynamics quantities are in good agreement with reference values from the literature. Our results show that the hybrid thermal LW-ACM is an effective and easy-to-use solution to solve convective flows.
Simulation of short-term electric load using an artificial neural network

NASA Astrophysics Data System (ADS)

Ivanin, O. A.

2018-01-01

While solving the task of optimizing operation modes and equipment composition of small energy complexes or other tasks connected with energy planning, it is necessary to have data on energy loads of a consumer. Usually, there is a problem with obtaining real load charts and detailed information about the consumer, because a method of load-charts simulation on the basis of minimal information should be developed. The analysis of work devoted to short-term loads prediction allows choosing artificial neural networks as a most suitable mathematical instrument for solving this problem. The article provides an overview of applied short-term load simulation methods; it describes the advantages of artificial neural networks and offers a neural network structure for electric loads of residential buildings simulation. The results of modeling loads with proposed method and the estimation of its error are presented.
DOE Office of Scientific and Technical Information (OSTI.GOV)

Lai, Jih-Sheng

This paper introduces control system design based softwares, SIMNON and MATLAB/SIMULINK, for power electronics system simulation. A complete power electronics system typically consists of a rectifier bridge along with its smoothing capacitor, an inverter, and a motor. The system components, featuring discrete or continuous, linear or nonlinear, are modeled in mathematical equations. Inverter control methods,such as pulse-width-modulation and hysteresis current control, are expressed in either computer algorithms or digital circuits. After describing component models and control methods, computer programs are then developed for complete systems simulation. Simulation results are mainly used for studying system performances, such as input and outputmore » current harmonics, torque ripples, and speed responses. Key computer programs and simulation results are demonstrated for educational purposes.« less
Three-dimensional microstructure simulation of Ni-based superalloy investment castings

NASA Astrophysics Data System (ADS)

Pan, Dong; Xu, Qingyan; Liu, Baicheng

2011-05-01

An integrated macro and micro multi-scale model for the three-dimensional microstructure simulation of Ni-based superalloy investment castings was developed, and applied to industrial castings to investigate grain evolution during solidification. A ray tracing method was used to deal with the complex heat radiation transfer. The microstructure evolution was simulated based on the Modified Cellular Automaton method, which was coupled with three-dimensional nested macro and micro grids. Experiments for Ni-based superalloy turbine wheel investment casting were carried out, which showed a good correspondence with the simulated results. It is indicated that the proposed model is able to predict the microstructure of the casting precisely, which provides a tool for the optimizing process.
Comprehensive photonics-electronics convergent simulation and its application to high-speed electronic circuit integration on a Si/Ge photonic chip

NASA Astrophysics Data System (ADS)

Takeda, Kotaro; Honda, Kentaro; Takeya, Tsutomu; Okazaki, Kota; Hiraki, Tatsurou; Tsuchizawa, Tai; Nishi, Hidetaka; Kou, Rai; Fukuda, Hiroshi; Usui, Mitsuo; Nosaka, Hideyuki; Yamamoto, Tsuyoshi; Yamada, Koji

2015-01-01

We developed a design technique for a photonics-electronics convergence system by using an equivalent circuit of optical devices in an electrical circuit simulator. We used the transfer matrix method to calculate the response of an optical device. This method used physical parameters and dimensions of optical devices as calculation parameters to design a device in the electrical circuit simulator. It also used an intermediate frequency to express the wavelength dependence of optical devices. By using both techniques, we simulated bit error rates and eye diagrams of optical and electrical integrated circuits and calculated influences of device structure change and wavelength shift penalty.
In silico concurrent multisite pH titration in proteins.

PubMed

Hu, Hao; Shen, Lin

2014-07-30

The concurrent proton binding at multiple sites in macromolecules such as proteins and nucleic acids is an important yet challenging problem in biochemistry. We develop an efficient generalized Hamiltonian approach to attack this issue. Based on the previously developed generalized-ensemble methods, an effective potential energy is constructed which combines the contributions of all (relevant) protonation states of the molecule. The effective potential preserves important phase regions of all states and, thus, allows efficient sampling of these regions in one simulation. The need for intermediate states in alchemical free energy simulations is greatly reduced. Free energy differences between different protonation states can be determined accurately and enable one to construct the grand canonical partition function. Therefore, the complicated concurrent multisite proton titration process of protein molecules can be satisfactorily simulated. Application of this method to the simulation of the pKa of Glu49, Asp50, and C-terminus of bovine pancreatic trypsin inhibitor shows reasonably good agreement with published experimental work. This method provides an unprecedented vivid picture of how different protonation states change their relative population upon pH titration. We believe that the method will be very useful in deciphering the molecular mechanism of pH-dependent biomolecular processes in terms of a detailed atomistic description. Copyright © 2014 Wiley Periodicals, Inc.
Review on applications of artificial intelligence methods for dam and reservoir-hydro-environment models.

PubMed

Allawi, Mohammed Falah; Jaafar, Othman; Mohamad Hamzah, Firdaus; Abdullah, Sharifah Mastura Syed; El-Shafie, Ahmed

2018-05-01

Efficacious operation for dam and reservoir system could guarantee not only a defenselessness policy against natural hazard but also identify rule to meet the water demand. Successful operation of dam and reservoir systems to ensure optimal use of water resources could be unattainable without accurate and reliable simulation models. According to the highly stochastic nature of hydrologic parameters, developing accurate predictive model that efficiently mimic such a complex pattern is an increasing domain of research. During the last two decades, artificial intelligence (AI) techniques have been significantly utilized for attaining a robust modeling to handle different stochastic hydrological parameters. AI techniques have also shown considerable progress in finding optimal rules for reservoir operation. This review research explores the history of developing AI in reservoir inflow forecasting and prediction of evaporation from a reservoir as the major components of the reservoir simulation. In addition, critical assessment of the advantages and disadvantages of integrated AI simulation methods with optimization methods has been reported. Future research on the potential of utilizing new innovative methods based AI techniques for reservoir simulation and optimization models have also been discussed. Finally, proposal for the new mathematical procedure to accomplish the realistic evaluation of the whole optimization model performance (reliability, resilience, and vulnerability indices) has been recommended.
Modeling and simulation of the deposition/relaxation processes of polycrystalline diatomic structures of metallic nitride films

NASA Astrophysics Data System (ADS)

García, M. F.; Restrepo-Parra, E.; Riaño-Rojas, J. C.

2015-05-01

This work develops a model that mimics the growth of diatomic, polycrystalline thin films by artificially splitting the growth into deposition and relaxation processes including two stages: (1) a grain-based stochastic method (grains orientation randomly chosen) is considered and by means of the Kinetic Monte Carlo method employing a non-standard version, known as Constant Time Stepping, the deposition is simulated. The adsorption of adatoms is accepted or rejected depending on the neighborhood conditions; furthermore, the desorption process is not included in the simulation and (2) the Monte Carlo method combined with the metropolis algorithm is used to simulate the diffusion. The model was developed by accounting for parameters that determine the morphology of the film, such as the growth temperature, the interacting atomic species, the binding energy and the material crystal structure. The modeled samples exhibited an FCC structure with grain formation with orientations in the family planes of < 111 >, < 200 > and < 220 >. The grain size and film roughness were analyzed. By construction, the grain size decreased, and the roughness increased, as the growth temperature increased. Although, during the growth process of real materials, the deposition and relaxation occurs simultaneously, this method may perhaps be valid to build realistic polycrystalline samples.
A Large-Particle Monte Carlo Code for Simulating Non-Linear High-Energy Processes Near Compact Objects

NASA Technical Reports Server (NTRS)

Stern, Boris E.; Svensson, Roland; Begelman, Mitchell C.; Sikora, Marek

1995-01-01

High-energy radiation processes in compact cosmic objects are often expected to have a strongly non-linear behavior. Such behavior is shown, for example, by electron-positron pair cascades and the time evolution of relativistic proton distributions in dense radiation fields. Three independent techniques have been developed to simulate these non-linear problems: the kinetic equation approach; the phase-space density (PSD) Monte Carlo method; and the large-particle (LP) Monte Carlo method. In this paper, we present the latest version of the LP method and compare it with the other methods. The efficiency of the method in treating geometrically complex problems is illustrated by showing results of simulations of 1D, 2D and 3D systems. The method is shown to be powerful enough to treat non-spherical geometries, including such effects as bulk motion of the background plasma, reflection of radiation from cold matter, and anisotropic distributions of radiating particles. It can therefore be applied to simulate high-energy processes in such astrophysical systems as accretion discs with coronae, relativistic jets, pulsar magnetospheres and gamma-ray bursts.
Hybrid particle-field molecular dynamics simulation for polyelectrolyte systems.

PubMed

Zhu, You-Liang; Lu, Zhong-Yuan; Milano, Giuseppe; Shi, An-Chang; Sun, Zhao-Yan

2016-04-14

To achieve simulations on large spatial and temporal scales with high molecular chemical specificity, a hybrid particle-field method was proposed recently. This method is developed by combining molecular dynamics and self-consistent field theory (MD-SCF). The MD-SCF method has been validated by successfully predicting the experimentally observable properties of several systems. Here we propose an efficient scheme for the inclusion of electrostatic interactions in the MD-SCF framework. In this scheme, charged molecules are interacting with the external fields that are self-consistently determined from the charge densities. This method is validated by comparing the structural properties of polyelectrolytes in solution obtained from the MD-SCF and particle-based simulations. Moreover, taking PMMA-b-PEO and LiCF3SO3 as examples, the enhancement of immiscibility between the ion-dissolving block and the inert block by doping lithium salts into the copolymer is examined by using the MD-SCF method. By employing GPU-acceleration, the high performance of the MD-SCF method with explicit treatment of electrostatics facilitates the simulation study of many problems involving polyelectrolytes.
Piloted Flight Simulator Developed for Icing Effects Training

NASA Technical Reports Server (NTRS)

Ratvasky, Thomas P.

2005-01-01

In an effort to expand pilot training methods to avoid icing-related accidents, the NASA Glenn Research Center and Bihrle Applied Research Inc. have developed the Ice Contamination Effects Flight Training Device (ICEFTD). ICEFTD simulates the flight characteristics of the NASA Twin Otter Icing Research Aircraft in a no-ice baseline and in two ice configurations simulating ice-protection-system failures. Key features of the training device are the force feedback in the yoke, the instrument panel and out-the-window graphics, the instructor s workstation, and the portability of the unit.
Scattering Models and Basic Experiments in the Microwave Regime

NASA Technical Reports Server (NTRS)

Fung, A. K.; Blanchard, A. J. (Principal Investigator)

1985-01-01

The objectives of research over the next three years are: (1) to develop a randomly rough surface scattering model which is applicable over the entire frequency band; (2) to develop a computer simulation method and algorithm to simulate scattering from known randomly rough surfaces, Z(x,y); (3) to design and perform laboratory experiments to study geometric and physical target parameters of an inhomogeneous layer; (4) to develop scattering models for an inhomogeneous layer which accounts for near field interaction and multiple scattering in both the coherent and the incoherent scattering components; and (5) a comparison between theoretical models and measurements or numerical simulation.

The Bravyi-Kitaev transformation for quantum computation of electronic structure

NASA Astrophysics Data System (ADS)

Seeley, Jacob T.; Richard, Martin J.; Love, Peter J.

2012-12-01

Quantum simulation is an important application of future quantum computers with applications in quantum chemistry, condensed matter, and beyond. Quantum simulation of fermionic systems presents a specific challenge. The Jordan-Wigner transformation allows for representation of a fermionic operator by O(n) qubit operations. Here, we develop an alternative method of simulating fermions with qubits, first proposed by Bravyi and Kitaev [Ann. Phys. 298, 210 (2002), 10.1006/aphy.2002.6254; e-print arXiv:quant-ph/0003137v2], that reduces the simulation cost to O(log n) qubit operations for one fermionic operation. We apply this new Bravyi-Kitaev transformation to the task of simulating quantum chemical Hamiltonians, and give a detailed example for the simplest possible case of molecular hydrogen in a minimal basis. We show that the quantum circuit for simulating a single Trotter time step of the Bravyi-Kitaev derived Hamiltonian for H2 requires fewer gate applications than the equivalent circuit derived from the Jordan-Wigner transformation. Since the scaling of the Bravyi-Kitaev method is asymptotically better than the Jordan-Wigner method, this result for molecular hydrogen in a minimal basis demonstrates the superior efficiency of the Bravyi-Kitaev method for all quantum computations of electronic structure.
The Probe Profile and Lateral Resolution of Scanning Transmission Electron Microscopy of Thick Specimens

PubMed Central

Demers, Hendrix; Ramachandra, Ranjan; Drouin, Dominique; de Jonge, Niels

2012-01-01

Lateral profiles of the electron probe of scanning transmission electron microscopy (STEM) were simulated at different vertical positions in a micrometers-thick carbon sample. The simulations were carried out using the Monte Carlo method in the CASINO software. A model was developed to fit the probe profiles. The model consisted of the sum of a Gaussian function describing the central peak of the profile, and two exponential decay functions describing the tail of the profile. Calculations were performed to investigate the fraction of unscattered electrons as function of the vertical position of the probe in the sample. Line scans were also simulated over gold nanoparticles at the bottom of a carbon film to calculate the achievable resolution as function of the sample thickness and the number of electrons. The resolution was shown to be noise limited for film thicknesses less than 1 μm. Probe broadening limited the resolution for thicker films. The validity of the simulation method was verified by comparing simulated data with experimental data. The simulation method can be used as quantitative method to predict STEM performance or to interpret STEM images of thick specimens. PMID:22564444
Quantifying and mapping spatial variability in simulated forest plots

Treesearch

Gavin R. Corral; Harold E. Burkhart

2016-01-01

We used computer simulations to test the efficacy of multivariate statistical methods to detect,Â quantify, and map spatial variability of forest stands. Simulated stands were developed of regularly-spacedÂ plantations of loblolly pine (Pinus taeda L.). We assumed no affects of competition or mortality, but randomÂ variability was added to individual tree characteristics...
Particle-in-cell code library for numerical simulation of the ECR source plasma

NASA Astrophysics Data System (ADS)

Shirkov, G.; Alexandrov, V.; Preisendorf, V.; Shevtsov, V.; Filippov, A.; Komissarov, R.; Mironov, V.; Shirkova, E.; Strekalovsky, O.; Tokareva, N.; Tuzikov, A.; Vatulin, V.; Vasina, E.; Fomin, V.; Anisimov, A.; Veselov, R.; Golubev, A.; Grushin, S.; Povyshev, V.; Sadovoi, A.; Donskoi, E.; Nakagawa, T.; Yano, Y.

2003-05-01

The project ;Numerical simulation and optimization of ion accumulation and production in multicharged ion sources; is funded by the International Science and Technology Center (ISTC). A summary of recent project development and the first version of a computer code library for simulation of electron-cyclotron resonance (ECR) source plasmas based on the particle-in-cell method are presented.
A users evaluation of SAMIS. [Solar Array Manufacturing Industry Simulation

NASA Technical Reports Server (NTRS)

Grenon, L. A.; Coleman, M. G.

1981-01-01

SAMIS, the Solar Array Manufacturing Industry Simulation computer program was developed by Jet Propulsion Laboratories (JPL) to provide a method whereby manufacturers or potential manufacturers of photovoltaics could simulate a solar industry using their own particular approach. This paper analyzes the usefulness of SAMIS to a growing photovoltaic industry and clearly illustrates its limitations as viewed by an industrial user.
Towards Large Eddy Simulation of gas turbine compressors

NASA Astrophysics Data System (ADS)

McMullan, W. A.; Page, G. J.

2012-07-01

With increasing computing power, Large Eddy Simulation could be a useful simulation tool for gas turbine axial compressor design. This paper outlines a series of simulations performed on compressor geometries, ranging from a Controlled Diffusion Cascade stator blade to the periodic sector of a stage in a 3.5 stage axial compressor. The simulation results show that LES may offer advantages over traditional RANS methods when off-design conditions are considered - flow regimes where RANS models often fail to converge. The time-dependent nature of LES permits the resolution of transient flow structures, and can elucidate new mechanisms of vorticity generation on blade surfaces. It is shown that accurate LES is heavily reliant on both the near-wall mesh fidelity and the ability of the imposed inflow condition to recreate the conditions found in the reference experiment. For components embedded in a compressor this requires the generation of turbulence fluctuations at the inlet plane. A recycling method is developed that improves the quality of the flow in a single stage calculation of an axial compressor, and indicates that future developments in both the recycling technique and computing power will bring simulations of axial compressors within reach of industry in the coming years.
Simulating the x-ray image contrast to setup techniques with desired flaw detectability

NASA Astrophysics Data System (ADS)

Koshti, Ajay M.

2015-04-01

The paper provides simulation data of previous work by the author in developing a model for estimating detectability of crack-like flaws in radiography. The methodology is developed to help in implementation of NASA Special x-ray radiography qualification, but is generically applicable to radiography. The paper describes a method for characterizing the detector resolution. Applicability of ASTM E 2737 resolution requirements to the model are also discussed. The paper describes a model for simulating the detector resolution. A computer calculator application, discussed here, also performs predicted contrast and signal-to-noise ratio calculations. Results of various simulation runs in calculating x-ray flaw size parameter and image contrast for varying input parameters such as crack depth, crack width, part thickness, x-ray angle, part-to-detector distance, part-to-source distance, source sizes, and detector sensitivity and resolution are given as 3D surfaces. These results demonstrate effect of the input parameters on the flaw size parameter and the simulated image contrast of the crack. These simulations demonstrate utility of the flaw size parameter model in setting up x-ray techniques that provide desired flaw detectability in radiography. The method is applicable to film radiography, computed radiography, and digital radiography.
Quantum chemical calculations of interatomic potentials for computer simulation of solids

NASA Technical Reports Server (NTRS)

1977-01-01

A comprehensive mathematical model by which the collective behavior of a very large number of atoms within a metal or alloy can accurately be simulated was developed. Work was done in order to predict and modify the strength of materials to suit our technological needs. The method developed is useful in studying atomic interactions related to dislocation motion and crack extension.
Simulation of a Geiger-Mode Imaging LADAR System for Performance Assessment

PubMed Central

Kim, Seongjoon; Lee, Impyeong; Kwon, Yong Joon

2013-01-01

As LADAR systems applications gradually become more diverse, new types of systems are being developed. When developing new systems, simulation studies are an essential prerequisite. A simulator enables performance predictions and optimal system parameters at the design level, as well as providing sample data for developing and validating application algorithms. The purpose of the study is to propose a method for simulating a Geiger-mode imaging LADAR system. We develop simulation software to assess system performance and generate sample data for the applications. The simulation is based on three aspects of modeling—the geometry, radiometry and detection. The geometric model computes the ranges to the reflection points of the laser pulses. The radiometric model generates the return signals, including the noises. The detection model determines the flight times of the laser pulses based on the nature of the Geiger-mode detector. We generated sample data using the simulator with the system parameters and analyzed the detection performance by comparing the simulated points to the reference points. The proportion of the outliers in the simulated points reached 25.53%, indicating the need for efficient outlier elimination algorithms. In addition, the false alarm rate and dropout rate of the designed system were computed as 1.76% and 1.06%, respectively. PMID:23823970
Path Integral Monte Carlo Simulations of Warm Dense Matter and Plasmas

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

Militzer, Burkhard

2018-01-13

New path integral Monte Carlo simulation (PIMC) techniques will be developed and applied to derive the equation of state (EOS) for the regime of warm dense matter and dense plasmas where existing first-principles methods cannot be applied. While standard density functional theory has been used to accurately predict the structure of many solids and liquids up to temperatures on the order of 10,000 K, this method is not applicable at much higher temperature where electronic excitations become important because the number of partially occupied electronic orbitals reaches intractably large numbers and, more importantly, the use of zero-temperature exchange-correlation functionals introducesmore » an uncontrolled approximation. Here we focus on PIMC methods that become more and more efficient with increasing temperatures and still include all electronic correlation effects. In this approach, electronic excitations increase the efficiency rather than reduce it. While it has commonly been assumed such methods can only be applied to elements without core electrons like hydrogen and helium, we recently showed how to extend PIMC to heavier elements by performing the first PIMC simulations of carbon and water plasmas [Driver, Militzer, Phys. Rev. Lett. 108 (2012) 115502]. Here we propose to continue this important development to extend the reach of PIMC simulations to yet heavier elements and also lower temperatures. The goal is to provide a robust first-principles simulation method that can accurately and efficiently study materials with excited electrons at solid-state densities in order to access parts of the phase diagram such the regime of warm dense matter and plasmas where so far only more approximate, semi-analytical methods could be applied.« less
The development of a simulation model of primary prevention strategies for coronary heart disease.

PubMed

Babad, Hannah; Sanderson, Colin; Naidoo, Bhash; White, Ian; Wang, Duolao

2002-11-01

This paper describes the present state of development of a discrete-event micro-simulation model for coronary heart disease prevention. The model is intended to support health policy makers in assessing the impacts on health care resources of different primary prevention strategies. For each person, a set of times to disease events, conditional on the individual's risk factor profile, is sampled from a set of probability distributions that are derived from a new analysis of the Framingham cohort study on coronary heart disease. Methods used to model changes in behavioural and physiological risk factors are discussed and a description of the simulation logic is given. The model incorporates POST (Patient Oriented Simulation Technique) simulation routines.
Simulation of Rutherford backscattering spectrometry from arbitrary atom structures

DOE PAGES

Zhang, S.; Univ. of Helsinki; Nordlund, Kai; ...

2016-10-25

Rutherford backscattering spectrometry in a channeling direction (RBS/C) is a powerful tool for analysis of the fraction of atoms displaced from their lattice positions. However, it is in many cases not straightforward to analyze what is the actual defect structure underlying the RBS/C signal. To reveal insights of RBS/C signals from arbitrarily complex defective atomic structures, we develop in this paper a method for simulating the RBS/C spectrum from a set of arbitrary read-in atom coordinates (obtained, e.g., from molecular dynamics simulations). We apply the developed method to simulate the RBS/C signals from Ni crystal structures containing randomly displaced atoms,more » Frenkel point defects, and extended defects, respectively. The RBS/C simulations show that, even for the same number of atoms in defects, the RBS/C signal is much stronger for the extended defects. Finally, comparison with experimental results shows that the disorder profile obtained from RBS/C signals in ion-irradiated Ni is due to a small fraction of extended defects rather than a large number of individual random atoms.« less
Gamma-Ray Simulated Spectrum Deconvolution of a LaBr₃ 1-in. x 1-in. Scintillator for Nondestructive ATR Fuel Burnup On-Site Predictions

DOE PAGES

Navarro, Jorge; Ring, Terry A.; Nigg, David W.

2015-03-01

A deconvolution method for a LaBr₃ 1"x1" detector for nondestructive Advanced Test Reactor (ATR) fuel burnup applications was developed. The method consisted of obtaining the detector response function, applying a deconvolution algorithm to 1”x1” LaBr₃ simulated, data along with evaluating the effects that deconvolution have on nondestructively determining ATR fuel burnup. The simulated response function of the detector was obtained using MCNPX as well with experimental data. The Maximum-Likelihood Expectation Maximization (MLEM) deconvolution algorithm was selected to enhance one-isotope source-simulated and fuel- simulated spectra. The final evaluation of the study consisted of measuring the performance of the fuel burnup calibrationmore » curve for the convoluted and deconvoluted cases. The methodology was developed in order to help design a reliable, high resolution, rugged and robust detection system for the ATR fuel canal capable of collecting high performance data for model validation, along with a system that can calculate burnup and using experimental scintillator detector data.« less
Modeling and Simulation of Nanoindentation

NASA Astrophysics Data System (ADS)

Huang, Sixie; Zhou, Caizhi

2017-11-01

Nanoindentation is a hardness test method applied to small volumes of material which can provide some unique effects and spark many related research activities. To fully understand the phenomena observed during nanoindentation tests, modeling and simulation methods have been developed to predict the mechanical response of materials during nanoindentation. However, challenges remain with those computational approaches, because of their length scale, predictive capability, and accuracy. This article reviews recent progress and challenges for modeling and simulation of nanoindentation, including an overview of molecular dynamics, the quasicontinuum method, discrete dislocation dynamics, and the crystal plasticity finite element method, and discusses how to integrate multiscale modeling approaches seamlessly with experimental studies to understand the length-scale effects and microstructure evolution during nanoindentation tests, creating a unique opportunity to establish new calibration procedures for the nanoindentation technique.
Discrete stochastic simulation methods for chemically reacting systems.

PubMed

Cao, Yang; Samuels, David C

2009-01-01

Discrete stochastic chemical kinetics describe the time evolution of a chemically reacting system by taking into account the fact that, in reality, chemical species are present with integer populations and exhibit some degree of randomness in their dynamical behavior. In recent years, with the development of new techniques to study biochemistry dynamics in a single cell, there are increasing studies using this approach to chemical kinetics in cellular systems, where the small copy number of some reactant species in the cell may lead to deviations from the predictions of the deterministic differential equations of classical chemical kinetics. This chapter reviews the fundamental theory related to stochastic chemical kinetics and several simulation methods based on that theory. We focus on nonstiff biochemical systems and the two most important discrete stochastic simulation methods: Gillespie's stochastic simulation algorithm (SSA) and the tau-leaping method. Different implementation strategies of these two methods are discussed. Then we recommend a relatively simple and efficient strategy that combines the strengths of the two methods: the hybrid SSA/tau-leaping method. The implementation details of the hybrid strategy are given here and a related software package is introduced. Finally, the hybrid method is applied to simple biochemical systems as a demonstration of its application.
Development of Aeroservoelastic Analytical Models and Gust Load Alleviation Control Laws of a SensorCraft Wind-Tunnel Model Using Measured Data

NASA Technical Reports Server (NTRS)

Silva, Walter A.; Vartio, Eric; Shimko, Anthony; Kvaternik, Raymond G.; Eure, Kenneth W.; Scott,Robert C.

2007-01-01

Aeroservoelastic (ASE) analytical models of a SensorCraft wind-tunnel model are generated using measured data. The data was acquired during the ASE wind-tunnel test of the HiLDA (High Lift-to-Drag Active) Wing model, tested in the NASA Langley Transonic Dynamics Tunnel (TDT) in late 2004. Two time-domain system identification techniques are applied to the development of the ASE analytical models: impulse response (IR) method and the Generalized Predictive Control (GPC) method. Using measured control surface inputs (frequency sweeps) and associated sensor responses, the IR method is used to extract corresponding input/output impulse response pairs. These impulse responses are then transformed into state-space models for use in ASE analyses. Similarly, the GPC method transforms measured random control surface inputs and associated sensor responses into an AutoRegressive with eXogenous input (ARX) model. The ARX model is then used to develop the gust load alleviation (GLA) control law. For the IR method, comparison of measured with simulated responses are presented to investigate the accuracy of the ASE analytical models developed. For the GPC method, comparison of simulated open-loop and closed-loop (GLA) time histories are presented.
Development of Aeroservoelastic Analytical Models and Gust Load Alleviation Control Laws of a SensorCraft Wind-Tunnel Model Using Measured Data

NASA Technical Reports Server (NTRS)

Silva, Walter A.; Shimko, Anthony; Kvaternik, Raymond G.; Eure, Kenneth W.; Scott, Robert C.

2006-01-01

Aeroservoelastic (ASE) analytical models of a SensorCraft wind-tunnel model are generated using measured data. The data was acquired during the ASE wind-tunnel test of the HiLDA (High Lift-to-Drag Active) Wing model, tested in the NASA Langley Transonic Dynamics Tunnel (TDT) in late 2004. Two time-domain system identification techniques are applied to the development of the ASE analytical models: impulse response (IR) method and the Generalized Predictive Control (GPC) method. Using measured control surface inputs (frequency sweeps) and associated sensor responses, the IR method is used to extract corresponding input/output impulse response pairs. These impulse responses are then transformed into state-space models for use in ASE analyses. Similarly, the GPC method transforms measured random control surface inputs and associated sensor responses into an AutoRegressive with eXogenous input (ARX) model. The ARX model is then used to develop the gust load alleviation (GLA) control law. For the IR method, comparison of measured with simulated responses are presented to investigate the accuracy of the ASE analytical models developed. For the GPC method, comparison of simulated open-loop and closed-loop (GLA) time histories are presented.
Development of a PC-based diabetes simulator in collaboration with teenagers with type 1 diabetes.

PubMed

Nordfeldt, S; Hanberger, L; Malm, F; Ludvigsson, J

2007-02-01

The main aim of this study was to develop and test in a pilot study a PC-based interactive diabetes simulator prototype as a part of future Internet-based support systems for young teenagers and their families. A second aim was to gain experience in user-centered design (UCD) methods applied to such subjects. Using UCD methods, a computer scientist participated in iterative user group sessions involving teenagers with Type 1 diabetes 13-17 years old and parents. Input was transformed into a requirements specification by the computer scientist and advisors. This was followed by gradual prototype development based on a previously developed mathematical core. Individual test sessions were followed by a pilot study with five subjects testing a prototype. The process was evaluated by registration of flow and content of input and opinions from expert advisors. It was initially difficult to motivate teenagers to participate. User group discussion topics ranged from concrete to more academic matters. The issue of a simulator created active discussions among parents and teenagers. A large amount of input was generated from discussions among the teenagers. Individual test runs generated useful input. A pilot study suggested that the gradually elaborated software was functional. A PC-based diabetes simulator may create substantial interest among teenagers and parents, and the prototype seems worthy of further development and studies. UCD methods may generate significant input for computer support system design work and contribute to a functional design. Teenager involvement in design work may require time, patience, and flexibility.
Real-time, haptics-enabled simulator for probing ex vivo liver tissue.

PubMed

Lister, Kevin; Gao, Zhan; Desai, Jaydev P

2009-01-01

The advent of complex surgical procedures has driven the need for realistic surgical training simulators. Comprehensive simulators that provide realistic visual and haptic feedback during surgical tasks are required to familiarize surgeons with the procedures they are to perform. Complex organ geometry inherent to biological tissues and intricate material properties drive the need for finite element methods to assure accurate tissue displacement and force calculations. Advances in real-time finite element methods have not reached the state where they are applicable to soft tissue surgical simulation. Therefore a real-time, haptics-enabled simulator for probing of soft tissue has been developed which utilizes preprocessed finite element data (derived from accurate constitutive model of the soft-tissue obtained from carefully collected experimental data) to accurately replicate the probing task in real-time.
DYNECHARM++: a toolkit to simulate coherent interactions of high-energy charged particles in complex structures

NASA Astrophysics Data System (ADS)

Bagli, Enrico; Guidi, Vincenzo

2013-08-01

A toolkit for the simulation of coherent interactions between high-energy charged particles and complex crystal structures, called DYNECHARM++ has been developed. The code has been written in C++ language taking advantage of this object-oriented programing method. The code is capable to evaluating the electrical characteristics of complex atomic structures and to simulate and track the particle trajectory within them. Calculation method of electrical characteristics based on their expansion in Fourier series has been adopted. Two different approaches to simulate the interaction have been adopted, relying on the full integration of particle trajectories under the continuum potential approximation and on the definition of cross-sections of coherent processes. Finally, the code has proved to reproduce experimental results and to simulate interaction of charged particles with complex structures.

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