A verification library for multibody simulation software

NASA Technical Reports Server (NTRS)

Kim, Sung-Soo; Haug, Edward J.; Frisch, Harold P.

1989-01-01

A multibody dynamics verification library, that maintains and manages test and validation data is proposed, based on RRC Robot arm and CASE backhoe validation and a comparitive study of DADS, DISCOS, and CONTOPS that are existing public domain and commercial multibody dynamic simulation programs. Using simple representative problems, simulation results from each program are cross checked, and the validation results are presented. Functionalities of the verification library are defined, in order to automate validation procedure.

DYNSYL: a general-purpose dynamic simulator for chemical processes

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

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

1978-09-05

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

HYDES: A generalized hybrid computer program for studying turbojet or turbofan engine dynamics

NASA Technical Reports Server (NTRS)

Szuch, J. R.

1974-01-01

This report describes HYDES, a hybrid computer program capable of simulating one-spool turbojet, two-spool turbojet, or two-spool turbofan engine dynamics. HYDES is also capable of simulating two- or three-stream turbofans with or without mixing of the exhaust streams. The program is intended to reduce the time required for implementing dynamic engine simulations. HYDES was developed for running on the Lewis Research Center's Electronic Associates (EAI) 690 Hybrid Computing System and satisfies the 16384-word core-size and hybrid-interface limits of that machine. The program could be modified for running on other computing systems. The use of HYDES to simulate a single-spool turbojet and a two-spool, two-stream turbofan engine is demonstrated. The form of the required input data is shown and samples of output listings (teletype) and transient plots (x-y plotter) are provided. HYDES is shown to be capable of performing both steady-state design and off-design analyses and transient analyses.

A Mathematical Model for Vertical Attitude Takeoff and Landing (VATOL) Aircraft Simulation. Volume 1; Model Description Application

NASA Technical Reports Server (NTRS)

Fortenbaugh, R. L.

1980-01-01

A mathematical model of a high performance airplane capable of vertical attitude takeoff and landing (VATOL) was developed. An off line digital simulation program incorporating this model was developed to provide trim conditions and dynamic check runs for the piloted simulation studies and support dynamic analyses of proposed VATOL configuration and flight control concepts. Development details for the various simulation component models and the application of the off line simulation program, Vertical Attitude Take-Off and Landing Simulation (VATLAS), to develop a baseline control system for the Vought SF-121 VATOL airplane concept are described.

Molecular Dynamics Simulations of Simple Liquids

ERIC Educational Resources Information Center

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

2004-01-01

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

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

DOT National Transportation Integrated Search

2017-07-26

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

Analysis, modeling, and simulation (AMS) testbed development and evaluation to support dynamic mobility applications (DMA) and active transportation and demand management (ATDM) programs — summary report for the Chicago testbed. [supporting datasets - Chicago Testbed

DOT National Transportation Integrated Search

2017-04-01

The datasets in this zip file are in support of Intelligent Transportation Systems Joint Program Office (ITS JPO) report FHWA-JPO-16-385, "Analysis, Modeling, and Simulation (AMS) Testbed Development and Evaluation to Support Dynamic Mobility Applica...

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

DOT National Transportation Integrated Search

2017-07-26

The datasets in this zip file are in support of Intelligent Transportation Systems Joint Program Office (ITS JPO) report FHWA-JPO-16-385, "Analysis, Modeling, and Simulation (AMS) Testbed Development and Evaluation to Support Dynamic Mobility Applica...

Analysis, Modeling, and Simulation (AMS) Testbed Development and Evaluation to Support Dynamic Mobility Applications (DMA) and Active Transportation and Demand Management (ATDM) Programs - San Mateo Testbed Analysis Plan [supporting datasets - San Mateo Testbed

DOT National Transportation Integrated Search

2017-06-26

This zip file contains files of data to support FHWA-JPO-16-370, Analysis, Modeling, and Simulation (AMS) Testbed Development and Evaluation to Support Dynamic Mobility Applications (DMA) and Active Transportation and Demand Management (ATDM) Program...

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).

High frequency dynamic engine simulation. [TF-30 engine

NASA Technical Reports Server (NTRS)

Schuerman, J. A.; Fischer, K. E.; Mclaughlin, P. W.

1977-01-01

A digital computer simulation of a mixed flow, twin spool turbofan engine was assembled to evaluate and improve the dynamic characteristics of the engine simulation to disturbance frequencies of at least 100 Hz. One dimensional forms of the dynamic mass, momentum and energy equations were used to model the engine. A TF30 engine was simulated so that dynamic characteristics could be evaluated against results obtained from testing of the TF30 engine at the NASA Lewis Research Center. Dynamic characteristics of the engine simulation were improved by modifying the compression system model. Modifications to the compression system model were established by investigating the influence of size and number of finite dynamic elements. Based on the results of this program, high frequency engine simulations using finite dynamic elements can be assembled so that the engine dynamic configuration is optimum with respect to dynamic characteristics and computer execution time. Resizing of the compression systems finite elements improved the dynamic characteristics of the engine simulation but showed that additional refinements are required to obtain close agreement simulation and actual engine dynamic characteristics.

Civil (French/US) certification of the Coast Guard's HH-65A Dauphin

NASA Technical Reports Server (NTRS)

Hart, J. C.; Besse, J. M.; Mcelreath, K. W.

1982-01-01

Certification programs with particular emphasis on handling qualities requirements are described. A dynamic simulator was designed and constructed to support and verify the dynamic aspects of the avionics system, particularly the Automatic Flight Control System (AFCS). The role of the Dynamic Simulator is discussed.

Water Quality Assessment Simulation Program (WASP8): Upgrades to the Advanced Toxicant Module for Simulating Dissolved Chemicals, Nanomaterials, and Solids

EPA Science Inventory

The Water Quality Analysis Simulation Program (WASP) is a dynamic, spatially-resolved, differential mass balance fate and transport modeling framework. WASP is used to develop models to simulate concentrations of environmental contaminants in surface waters and sediments. As a mo...

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

DOT National Transportation Integrated Search

2016-06-26

The datasets in this zip file are in support of Intelligent Transportation Systems Joint Program Office (ITS JPO) report FHWA-JPO-16-385, "Analysis, Modeling, and Simulation (AMS) Testbed Development and Evaluation to Support Dynamic Mobility Applica...

Las Palmeras Molecular Dynamics: A flexible and modular molecular dynamics code

NASA Astrophysics Data System (ADS)

Davis, Sergio; Loyola, Claudia; González, Felipe; Peralta, Joaquín

2010-12-01

Las Palmeras Molecular Dynamics (LPMD) is a highly modular and extensible molecular dynamics (MD) code using interatomic potential functions. LPMD is able to perform equilibrium MD simulations of bulk crystalline solids, amorphous solids and liquids, as well as non-equilibrium MD (NEMD) simulations such as shock wave propagation, projectile impacts, cluster collisions, shearing, deformation under load, heat conduction, heterogeneous melting, among others, which involve unusual MD features like non-moving atoms and walls, unstoppable atoms with constant-velocity, and external forces like electric fields. LPMD is written in C++ as a compromise between efficiency and clarity of design, and its architecture is based on separate components or plug-ins, implemented as modules which are loaded on demand at runtime. The advantage of this architecture is the ability to completely link together the desired components involved in the simulation in different ways at runtime, using a user-friendly control file language which describes the simulation work-flow. As an added bonus, the plug-in API (Application Programming Interface) makes it possible to use the LPMD components to analyze data coming from other simulation packages, convert between input file formats, apply different transformations to saved MD atomic trajectories, and visualize dynamical processes either in real-time or as a post-processing step. Individual components, such as a new potential function, a new integrator, a new file format, new properties to calculate, new real-time visualizers, and even a new algorithm for handling neighbor lists can be easily coded, compiled and tested within LPMD by virtue of its object-oriented API, without the need to modify the rest of the code. LPMD includes already several pair potential functions such as Lennard-Jones, Morse, Buckingham, MCY and the harmonic potential, as well as embedded-atom model (EAM) functions such as the Sutton-Chen and Gupta potentials. Integrators to choose include Euler (if only for demonstration purposes), Verlet and Velocity Verlet, Leapfrog and Beeman, among others. Electrostatic forces are treated as another potential function, by default using the plug-in implementing the Ewald summation method. Program summaryProgram title: LPMD Catalogue identifier: AEHG_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEHG_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License version 3 No. of lines in distributed program, including test data, etc.: 509 490 No. of bytes in distributed program, including test data, etc.: 6 814 754 Distribution format: tar.gz Programming language: C++ Computer: 32-bit and 64-bit workstation Operating system: UNIX RAM: Minimum 1024 bytes Classification: 7.7 External routines: zlib, OpenGL Nature of problem: Study of Statistical Mechanics and Thermodynamics of condensed matter systems, as well as kinetics of non-equilibrium processes in the same systems. Solution method: Equilibrium and non-equilibrium molecular dynamics method, Monte Carlo methods. Restrictions: Rigid molecules are not supported. Polarizable atoms and chemical bonds (proteins) either. Unusual features: The program is able to change the temperature of the simulation cell, the pressure, cut regions of the cell, color the atoms by properties, even during the simulation. It is also possible to fix the positions and/or velocity of groups of atoms. Visualization of atoms and some physical properties during the simulation. Additional comments: The program does not only perform molecular dynamics and Monte Carlo simulations, it is also able to filter and manipulate atomic configurations, read and write different file formats, convert between them, evaluate different structural and dynamical properties. Running time: 50 seconds on a 1000-step simulation of 4000 argon atoms, running on a single 2.67 GHz Intel processor.

LIMAO: Cross-platform software for simulating laser-induced alignment and orientation dynamics of linear-, symmetric- and asymmetric tops

NASA Astrophysics Data System (ADS)

Szidarovszky, Tamás; Jono, Maho; Yamanouchi, Kaoru

2018-07-01

A user-friendly and cross-platform software called Laser-Induced Molecular Alignment and Orientation simulator (LIMAO) has been developed. The program can be used to simulate within the rigid rotor approximation the rotational dynamics of gas phase molecules induced by linearly polarized intense laser fields at a given temperature. The software is implemented in the Java and Mathematica programming languages. The primary aim of LIMAO is to aid experimental scientists in predicting and analyzing experimental data representing laser-induced spatial alignment and orientation of molecules.

Exploration of government policy structure which support and block energy transition process in indonesia using system dynamics model

NASA Astrophysics Data System (ADS)

Destyanto, A. R.; Silalahi, T. D.; Hidayatno, A.

2017-11-01

System dynamic modeling is widely used to predict and simulate the energy system in several countries. One of the applications of system dynamics is to evaluate national energy policy alternatives, and energy efficiency analysis. Using system dynamic modeling, this research aims to evaluate the energy transition policy that has been implemented in Indonesia on the past conversion program of kerosene to LPG for household cook fuel consumption, which considered as successful energy transition program implemented since 2007. This research is important since Indonesia considered not yet succeeded to execute another energy transition program on conversion program of oil fuel to gas fuel for transportation that has started since 1989. The aim of this research is to explore which policy intervention that has significant contribution to support or even block the conversion program. Findings in this simulation show that policy intervention to withdraw the kerosene supply and government push to increase production capacity of the support equipment industries (gas stove, regulator, and LPG Cylinder) is the main influence on the success of the program conversion program.

Computer Science Techniques Applied to Parallel Atomistic Simulation

NASA Astrophysics Data System (ADS)

Nakano, Aiichiro

1998-03-01

Recent developments in parallel processing technology and multiresolution numerical algorithms have established large-scale molecular dynamics (MD) simulations as a new research mode for studying materials phenomena such as fracture. However, this requires large system sizes and long simulated times. We have developed: i) Space-time multiresolution schemes; ii) fuzzy-clustering approach to hierarchical dynamics; iii) wavelet-based adaptive curvilinear-coordinate load balancing; iv) multilevel preconditioned conjugate gradient method; and v) spacefilling-curve-based data compression for parallel I/O. Using these techniques, million-atom parallel MD simulations are performed for the oxidation dynamics of nanocrystalline Al. The simulations take into account the effect of dynamic charge transfer between Al and O using the electronegativity equalization scheme. The resulting long-range Coulomb interaction is calculated efficiently with the fast multipole method. Results for temperature and charge distributions, residual stresses, bond lengths and bond angles, and diffusivities of Al and O will be presented. The oxidation of nanocrystalline Al is elucidated through immersive visualization in virtual environments. A unique dual-degree education program at Louisiana State University will also be discussed in which students can obtain a Ph.D. in Physics & Astronomy and a M.S. from the Department of Computer Science in five years. This program fosters interdisciplinary research activities for interfacing High Performance Computing and Communications with large-scale atomistic simulations of advanced materials. This work was supported by NSF (CAREER Program), ARO, PRF, and Louisiana LEQSF.

The investigation of tethered satellite system dynamics

NASA Technical Reports Server (NTRS)

Lorenzini, E.

1985-01-01

A progress report is presented that deals with three major topics related to Tethered Satellite System Dynamics. The SAO rotational dynamics computer code was updated. The program is now suitable to deal with inclined orbits. The output has been also modified in order to show the satellite Euler angles referred to the rotating orbital frame. The three-dimensional high resolution computer program SLACK3 was developed. The code simulates the three-dimensional dynamics of a tether going slack taking into account the effect produced by boom rotations. Preliminary simulations on the three-dimensional dynamics of a recoiling slack tether are shown in this report. A program to evaluate the electric potential around a severed tether is immersed in a plasma. The potential is computed on a three-dimensional grid axially symmetric with respect to the tether longitudinal axis. The electric potential variations due to the plasma are presently under investigation.

Real time digital propulsion system simulation for manned flight simulators

NASA Technical Reports Server (NTRS)

Mihaloew, J. R.; Hart, C. E.

1978-01-01

A real time digital simulation of a STOL propulsion system was developed which generates significant dynamics and internal variables needed to evaluate system performance and aircraft interactions using manned flight simulators. The simulation ran at a real-to-execution time ratio of 8.8. The model was used in a piloted NASA flight simulator program to evaluate the simulation technique and the propulsion system digital control. The simulation is described and results shown. Limited results of the flight simulation program are also presented.

Experimental verification of dynamic simulation

NASA Technical Reports Server (NTRS)

Yae, K. Harold; Hwang, Howyoung; Chern, Su-Tai

1989-01-01

The dynamics model here is a backhoe, which is a four degree of freedom manipulator from the dynamics standpoint. Two types of experiment are chosen that can also be simulated by a multibody dynamics simulation program. In the experiment, recorded were the configuration and force histories; that is, velocity and position, and force output and differential pressure change from the hydraulic cylinder, in the time domain. When the experimental force history is used as driving force in the simulation model, the forward dynamics simulation produces a corresponding configuration history. Then, the experimental configuration history is used in the inverse dynamics analysis to generate a corresponding force history. Therefore, two sets of configuration and force histories--one set from experiment, and the other from the simulation that is driven forward and backward with the experimental data--are compared in the time domain. More comparisons are made in regard to the effects of initial conditions, friction, and viscous damping.

Formalizing Knowledge in Multi-Scale Agent-Based Simulations

PubMed Central

Somogyi, Endre; Sluka, James P.; Glazier, James A.

2017-01-01

Multi-scale, agent-based simulations of cellular and tissue biology are increasingly common. These simulations combine and integrate a range of components from different domains. Simulations continuously create, destroy and reorganize constituent elements causing their interactions to dynamically change. For example, the multi-cellular tissue development process coordinates molecular, cellular and tissue scale objects with biochemical, biomechanical, spatial and behavioral processes to form a dynamic network. Different domain specific languages can describe these components in isolation, but cannot describe their interactions. No current programming language is designed to represent in human readable and reusable form the domain specific knowledge contained in these components and interactions. We present a new hybrid programming language paradigm that naturally expresses the complex multi-scale objects and dynamic interactions in a unified way and allows domain knowledge to be captured, searched, formalized, extracted and reused. PMID:29338063

Formalizing Knowledge in Multi-Scale Agent-Based Simulations.

PubMed

Somogyi, Endre; Sluka, James P; Glazier, James A

2016-10-01

Multi-scale, agent-based simulations of cellular and tissue biology are increasingly common. These simulations combine and integrate a range of components from different domains. Simulations continuously create, destroy and reorganize constituent elements causing their interactions to dynamically change. For example, the multi-cellular tissue development process coordinates molecular, cellular and tissue scale objects with biochemical, biomechanical, spatial and behavioral processes to form a dynamic network. Different domain specific languages can describe these components in isolation, but cannot describe their interactions. No current programming language is designed to represent in human readable and reusable form the domain specific knowledge contained in these components and interactions. We present a new hybrid programming language paradigm that naturally expresses the complex multi-scale objects and dynamic interactions in a unified way and allows domain knowledge to be captured, searched, formalized, extracted and reused.

Simulating Descent and Landing of a Spacecraft

NASA Technical Reports Server (NTRS)

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

2005-01-01

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

An Interactive Simulation Program for Exploring Computational Models of Auto-Associative Memory.

PubMed

Fink, Christian G

2017-01-01

While neuroscience students typically learn about activity-dependent plasticity early in their education, they often struggle to conceptually connect modification at the synaptic scale with network-level neuronal dynamics, not to mention with their own everyday experience of recalling a memory. We have developed an interactive simulation program (based on the Hopfield model of auto-associative memory) that enables the user to visualize the connections generated by any pattern of neural activity, as well as to simulate the network dynamics resulting from such connectivity. An accompanying set of student exercises introduces the concepts of pattern completion, pattern separation, and sparse versus distributed neural representations. Results from a conceptual assessment administered before and after students worked through these exercises indicate that the simulation program is a useful pedagogical tool for illustrating fundamental concepts of computational models of memory.

Dynamic Test Program, Contact Power Collection for High Speed Tracked Vehicles

DOT National Transportation Integrated Search

1973-01-01

A laboratory test program is defined for determining the dynamic characteristics of a contact power collection system for a high speed tracked vehicle. The use of a hybrid computer is conjuntion with hydraulic exciters to simulate the expected dynami...

Tether Dynamics Simulation

NASA Technical Reports Server (NTRS)

1987-01-01

The proceedings of the conference are presented. The objective was to provide a forum for the discussion of the structure and status of existing computer programs which are used to simulate the dynamics of a variety of tether applications in space. A major topic was different simulation models and the process of validating them. Guidance on future work in these areas was obtained from a panel discussion; the panel was composed of resource and technical managers and dynamic analysts in the tether field. The conclusions of this panel are also presented.

ReaDDy - A Software for Particle-Based Reaction-Diffusion Dynamics in Crowded Cellular Environments

PubMed Central

Schöneberg, Johannes; Noé, Frank

2013-01-01

We introduce the software package ReaDDy for simulation of detailed spatiotemporal mechanisms of dynamical processes in the cell, based on reaction-diffusion dynamics with particle resolution. In contrast to other particle-based reaction kinetics programs, ReaDDy supports particle interaction potentials. This permits effects such as space exclusion, molecular crowding and aggregation to be modeled. The biomolecules simulated can be represented as a sphere, or as a more complex geometry such as a domain structure or polymer chain. ReaDDy bridges the gap between small-scale but highly detailed molecular dynamics or Brownian dynamics simulations and large-scale but little-detailed reaction kinetics simulations. ReaDDy has a modular design that enables the exchange of the computing core by efficient platform-specific implementations or dynamical models that are different from Brownian dynamics. PMID:24040218

Inflated speedups in parallel simulations via malloc()

NASA Technical Reports Server (NTRS)

Nicol, David M.

1990-01-01

Discrete-event simulation programs make heavy use of dynamic memory allocation in order to support simulation's very dynamic space requirements. When programming in C one is likely to use the malloc() routine. However, a parallel simulation which uses the standard Unix System V malloc() implementation may achieve an overly optimistic speedup, possibly superlinear. An alternate implementation provided on some (but not all systems) can avoid the speedup anomaly, but at the price of significantly reduced available free space. This is especially severe on most parallel architectures, which tend not to support virtual memory. It is shown how a simply implemented user-constructed interface to malloc() can both avoid artificially inflated speedups, and make efficient use of the dynamic memory space. The interface simply catches blocks on the basis of their size. The problem is demonstrated empirically, and the effectiveness of the solution is shown both empirically and analytically.

Development of massive multilevel molecular dynamics simulation program, Platypus (PLATform for dYnamic Protein Unified Simulation), for the elucidation of protein functions.

PubMed

Takano, Yu; Nakata, Kazuto; Yonezawa, Yasushige; Nakamura, Haruki

2016-05-05

A massively parallel program for quantum mechanical-molecular mechanical (QM/MM) molecular dynamics simulation, called Platypus (PLATform for dYnamic Protein Unified Simulation), was developed to elucidate protein functions. The speedup and the parallelization ratio of Platypus in the QM and QM/MM calculations were assessed for a bacteriochlorophyll dimer in the photosynthetic reaction center (DIMER) on the K computer, a massively parallel computer achieving 10 PetaFLOPs with 705,024 cores. Platypus exhibited the increase in speedup up to 20,000 core processors at the HF/cc-pVDZ and B3LYP/cc-pVDZ, and up to 10,000 core processors by the CASCI(16,16)/6-31G** calculations. We also performed excited QM/MM-MD simulations on the chromophore of Sirius (SIRIUS) in water. Sirius is a pH-insensitive and photo-stable ultramarine fluorescent protein. Platypus accelerated on-the-fly excited-state QM/MM-MD simulations for SIRIUS in water, using over 4000 core processors. In addition, it also succeeded in 50-ps (200,000-step) on-the-fly excited-state QM/MM-MD simulations for the SIRIUS in water. © 2016 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc.

Post-Flight Assessment of Low Density Supersonic Decelerator Flight Dynamics Test 2 Simulation

NASA Technical Reports Server (NTRS)

Dutta, Soumyo; Bowes, Angela L.; White, Joseph P.; Striepe, Scott A.; Queen, Eric M.; O'Farrel, Clara; Ivanov, Mark C.

2016-01-01

NASA's Low Density Supersonic Decelerator (LDSD) project conducted its second Supersonic Flight Dynamics Test (SFDT-2) on June 8, 2015. The Program to Optimize Simulated Trajectories II (POST2) was one of the flight dynamics tools used to simulate and predict the flight performance and was a major tool used in the post-flight assessment of the flight trajectory. This paper compares the simulation predictions with the reconstructed trajectory. Additionally, off-nominal conditions seen during flight are modeled in the simulation to reconcile the predictions with flight data. These analyses are beneficial to characterize the results of the flight test and to improve the simulation and targeting of the subsequent LDSD flights.

Analyses of the dynamic docking test system for advanced mission docking system test programs. [Apollo Soyuz Test Project

NASA Technical Reports Server (NTRS)

Gates, R. M.; Williams, J. E.

1974-01-01

Results are given of analytical studies performed in support of the design, implementation, checkout and use of NASA's dynamic docking test system (DDTS). Included are analyses of simulator components, a list of detailed operational test procedures, a summary of simulator performance, and an analysis and comparison of docking dynamics and loads obtained by test and analysis.

An AD100 implementation of a real-time STOVL aircraft propulsion system

NASA Technical Reports Server (NTRS)

Ouzts, Peter J.; Drummond, Colin K.

1990-01-01

A real-time dynamic model of the propulsion system for a Short Take-Off and Vertical Landing (STOVL) aircraft was developed for the AD100 simulation environment. The dynamic model was adapted from a FORTRAN based simulation using the dynamic programming capabilities of the AD100 ADSIM simulation language. The dynamic model includes an aerothermal representation of a turbofan jet engine, actuator and sensor models, and a multivariable control system. The AD100 model was tested for agreement with the FORTRAN model and real-time execution performance. The propulsion system model was also linked to an airframe dynamic model to provide an overall STOVL aircraft simulation for the purposes of integrated flight and propulsion control studies. An evaluation of the AD100 system for use as an aircraft simulation environment is included.

Flexible rotor dynamics analysis

NASA Technical Reports Server (NTRS)

Shen, F. A.

1973-01-01

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

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

NASA Astrophysics Data System (ADS)

Ceriotti, Michele; More, Joshua; Manolopoulos, David E.

2014-03-01

Recent developments in path integral methodology have significantly reduced the computational expense of including quantum mechanical effects in the nuclear motion in ab initio molecular dynamics simulations. However, the implementation of these developments requires a considerable programming effort, which has hindered their adoption. Here we describe i-PI, an interface written in Python that has been designed to minimise the effort required to bring state-of-the-art path integral techniques to an electronic structure program. While it is best suited to first principles calculations and path integral molecular dynamics, i-PI can also be used to perform classical molecular dynamics simulations, and can just as easily be interfaced with an empirical forcefield code. To give just one example of the many potential applications of the interface, we use it in conjunction with the CP2K electronic structure package to showcase the importance of nuclear quantum effects in high-pressure water. Catalogue identifier: AERN_v1_0 Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AERN_v1_0.html Program obtainable from: CPC Program Library, Queen’s University, Belfast, N. Ireland Licensing provisions: GNU General Public License, version 3 No. of lines in distributed program, including test data, etc.: 138626 No. of bytes in distributed program, including test data, etc.: 3128618 Distribution format: tar.gz Programming language: Python. Computer: Multiple architectures. Operating system: Linux, Mac OSX, Windows. RAM: Less than 256 Mb Classification: 7.7. External routines: NumPy Nature of problem: Bringing the latest developments in the modelling of nuclear quantum effects with path integral molecular dynamics to ab initio electronic structure programs with minimal implementational effort. Solution method: State-of-the-art path integral molecular dynamics techniques are implemented in a Python interface. Any electronic structure code can be patched to receive the atomic coordinates from the Python interface, and to return the forces and energy that are used to integrate the equations of motion. Restrictions: This code only deals with distinguishable particles. It does not include fermonic or bosonic exchanges between equivalent nuclei, which can become important at very low temperatures. Running time: Depends dramatically on the nature of the simulation being performed. A few minutes for short tests with empirical force fields, up to several weeks for production calculations with ab initio forces. The examples provided with the code run in less than an hour.

Supersonic Flight Dynamics Test 1 - Post-Flight Assessment of Simulation Performance

NASA Technical Reports Server (NTRS)

Dutta, Soumyo; Bowes, Angela L.; Striepe, Scott A.; Davis, Jody L.; Queen, Eric M.; Blood, Eric M.; Ivanov, Mark C.

2015-01-01

NASA's Low Density Supersonic Decelerator (LDSD) project conducted its first Supersonic Flight Dynamics Test (SFDT-1) on June 28, 2014. Program to Optimize Simulated Trajectories II (POST2) was one of the flight dynamics codes used to simulate and predict the flight performance and Monte Carlo analysis was used to characterize the potential flight conditions experienced by the test vehicle. This paper compares the simulation predictions with the reconstructed trajectory of SFDT-1. Additionally, off-nominal conditions seen during flight are modeled in post-flight simulations to find the primary contributors that reconcile the simulation with flight data. The results of these analyses are beneficial for the pre-flight simulation and targeting of the follow-on SFDT flights currently scheduled for summer 2015.

The new program OPAL for molecular dynamics simulations and energy refinements of biological macromolecules.

PubMed

Luginbühl, P; Güntert, P; Billeter, M; Wüthrich, K

1996-09-01

A new program for molecular dynamics (MD) simulation and energy refinement of biological macromolecules, OPAL, is introduced. Combined with the supporting program TRAJEC for the analysis of MD trajectories, OPAL affords high efficiency and flexibility for work with different force fields, and offers a user-friendly interface and extensive trajectory analysis capabilities. Salient features are computational speeds of up to 1.5 GFlops on vector supercomputers such as the NEC SX-3, ellipsoidal boundaries to reduce the system size for studies in explicit solvents, and natural treatment of the hydrostatic pressure. Practical applications of OPAL are illustrated with MD simulations of pure water, energy minimization of the NMR structure of the mixed disulfide of a mutant E. coli glutaredoxin with glutathione in different solvent models, and MD simulations of a small protein, pheromone Er-2, using either instantaneous or time-averaged NMR restraints, or no restraints.

Development of High Fidelity Mobility Simulation of an Autonomous Vehicle in an Off-Road Scenario Using Integrated Sensor, Controller, and Multi-Body Dynamics

DTIC Science & Technology

2011-08-04

AND MULTI-BODY DYNAMICS Jayakumar , Smith, Ross, Jategaonkar, Konarzewski 4 August 2011 UNCLASSIFIED: Distribution Statement A. Approved for public...Autonomous Vehicle in an Off-Road Scenario Using Integrated Sensor, Controller, and Multi-Body Dynamics 5a. CONTRACT NUMBER 5b. GRANT NUMBER 5c. PROGRAM...Cannot neglect vehicle dynamics 4 August 2011 3 UNCLASSIFIED Importance of Simulation Fidelity • Performance evaluation requires entire system

Research of TREETOPS Structural Dynamics Controls Simulation Upgrade

NASA Technical Reports Server (NTRS)

Yates, Rose M.

1996-01-01

Under the provisions of contract number NAS8-40194, which was entitled 'TREETOPS Structural Dynamics and Controls Simulation System Upgrade', Oakwood College contracted to produce an upgrade to the existing TREETOPS suite of analysis tools. This suite includes the main simulation program, TREETOPS, two interactive preprocessors, TREESET and TREEFLX, an interactive post processor, TREEPLOT, and an adjunct program, TREESEL. A 'Software Design Document', which provides descriptions of the argument lists and internal variables for each subroutine in the TREETOPS suite, was established. Additionally, installation guides for both DOS and UNIX platforms were developed. Finally, updated User's Manuals, as well as a Theory Manual, were generated.

METAGUI. A VMD interface for analyzing metadynamics and molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Biarnés, Xevi; Pietrucci, Fabio; Marinelli, Fabrizio; Laio, Alessandro

2012-01-01

We present a new computational tool, METAGUI, which extends the VMD program with a graphical user interface that allows constructing a thermodynamic and kinetic model of a given process simulated by large-scale molecular dynamics. The tool is specially designed for analyzing metadynamics based simulations. The huge amount of diverse structures generated during such a simulation is partitioned into a set of microstates (i.e. structures with similar values of the collective variables). Their relative free energies are then computed by a weighted-histogram procedure and the most relevant free energy wells are identified by diagonalization of the rate matrix followed by a commitor analysis. All this procedure leads to a convenient representation of the metastable states and long-time kinetics of the system which can be compared with experimental data. The tool allows to seamlessly switch between a collective variables space representation of microstates and their atomic structure representation, which greatly facilitates the set-up and analysis of molecular dynamics simulations. METAGUI is based on the output format of the PLUMED plugin, making it compatible with a number of different molecular dynamics packages like AMBER, NAMD, GROMACS and several others. The METAGUI source files can be downloaded from the PLUMED web site ( http://www.plumed-code.org). Program summaryProgram title: METAGUI Catalogue identifier: AEKH_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEKH_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License version 3 No. of lines in distributed program, including test data, etc.: 117 545 No. of bytes in distributed program, including test data, etc.: 8 516 203 Distribution format: tar.gz Programming language: TK/TCL, Fortran Computer: Any computer with a VMD installation and capable of running an executable produced by a gfortran compiler Operating system: Linux, Unix OS-es RAM: 1 073 741 824 bytes Classification: 23 External routines: A VMD installation ( http://www.ks.uiuc.edu/Research/vmd/) Nature of problem: Extract thermodynamic data and build a kinetic model of a given process simulated by metadynamics or molecular dynamics simulations, and provide this information on a dual representation that allows navigating and exploring the molecular structures corresponding to each point along the multi-dimensional free energy hypersurface. Solution method: Graphical-user interface linked to VMD that clusterizes the simulation trajectories in the space of a set of collective variables and assigns each frame to a given microstate, determines the free energy of each microstate by a weighted histogram analysis method, and identifies the most relevant free energy wells (kinetic basins) by diagonalization of the rate matrix followed by a commitor analysis. Restrictions: Input format files compatible with PLUMED and all the MD engines supported by PLUMED and VMD. Running time: A few minutes.

DYGABCD: A program for calculating linear A, B, C, and D matrices from a nonlinear dynamic engine simulation

NASA Technical Reports Server (NTRS)

Geyser, L. C.

1978-01-01

A digital computer program, DYGABCD, was developed that generates linearized, dynamic models of simulated turbofan and turbojet engines. DYGABCD is based on an earlier computer program, DYNGEN, that is capable of calculating simulated nonlinear steady-state and transient performance of one- and two-spool turbojet engines or two- and three-spool turbofan engines. Most control design techniques require linear system descriptions. For multiple-input/multiple-output systems such as turbine engines, state space matrix descriptions of the system are often desirable. DYGABCD computes the state space matrices commonly referred to as the A, B, C, and D matrices required for a linear system description. The report discusses the analytical approach and provides a users manual, FORTRAN listings, and a sample case.

Three-dimensional interactive Molecular Dynamics program for the study of defect dynamics in crystals

NASA Astrophysics Data System (ADS)

Patriarca, M.; Kuronen, A.; Robles, M.; Kaski, K.

2007-01-01

The study of crystal defects and the complex processes underlying their formation and time evolution has motivated the development of the program ALINE for interactive molecular dynamics experiments. This program couples a molecular dynamics code to a Graphical User Interface and runs on a UNIX-X11 Window System platform with the MOTIF library, which is contained in many standard Linux releases. ALINE is written in C, thus giving the user the possibility to modify the source code, and, at the same time, provides an effective and user-friendly framework for numerical experiments, in which the main parameters can be interactively varied and the system visualized in various ways. We illustrate the main features of the program through some examples of detection and dynamical tracking of point-defects, linear defects, and planar defects, such as stacking faults in lattice-mismatched heterostructures. Program summaryTitle of program:ALINE Catalogue identifier:ADYJ_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADYJ_v1_0 Program obtainable from: CPC Program Library, Queen University of Belfast, N. Ireland Computer for which the program is designed and others on which it has been tested: Computers:DEC ALPHA 300, Intel i386 compatible computers, G4 Apple Computers Installations:Laboratory of Computational Engineering, Helsinki University of Technology, Helsinki, Finland Operating systems under which the program has been tested:True64 UNIX, Linux-i386, Mac OS X 10.3 and 10.4 Programming language used:Standard C and MOTIF libraries Memory required to execute with typical data:6 Mbytes but may be larger depending on the system size No. of lines in distributed program, including test data, etc.:16 901 No. of bytes in distributed program, including test data, etc.:449 559 Distribution format:tar.gz Nature of physical problem:Some phenomena involving defects take place inside three-dimensional crystals at times which can be hardly predicted. For this reason they are difficult to detect and track even within numerical experiments, especially when one is interested in studying their dynamical properties and time evolution. Furthermore, traditional simulation methods require the storage of a huge amount of data which in turn may imply a long work for their analysis. Method of solution:Simplifications of the simulation work described above strongly depend also on the computer performance. It has now become possible to realize some of such simplifications thanks to the real possibility of using interactive programs. The solution proposed here is based on the development of an interactive graphical simulation program both for avoiding large storage of data and the subsequent elaboration and analysis as well as for visualizing and tracking many phenomena inside three-dimensional samples. However, the full computational power of traditional simulation programs may not be available in general in programs with graphical user interfaces, due to their interactive nature. Nevertheless interactive programs can still be very useful for detecting processes difficult to visualize, restricting the range or making a fine tuning of the parameters, and tailoring the faster programs toward precise targets. Restrictions on the complexity of the problem:The restrictions on the applicability of the program are related to the computer resources available. The graphical interface and interactivity demand computational resources that depend on the particular numerical simulation to be performed. To preserve a balance between speed and resources, the choice of the number of atoms to be simulated is critical. With an average current computer, simulations of systems with more than 10 5 atoms may not be easily feasible on an interactive scheme. Another restriction is related to the fact that the program was originally designed to simulate systems in the solid phase, so that problems in the simulation may occur if some particular physical quantities are computed beyond the melting point. Typical running time:It depends on the machine architecture, system size, and user needs. Unusual features of the program:In the program, besides the window in which the system is represented in real space, an additional graphical window presenting the real time distribution histogram for different physical variables (such as kinetic or potential energy) is included. Such tool is very interesting for making demonstrative numerical experiments for teaching purposes as well as for research, e.g., for detecting and tracking crystal defects. The program includes: an initial condition builder, an interactive display of the simulation, a set of tools which allow the user to filter through different physical quantities the information—either displayed in real time or printed in the output files—and to perform an efficient search of the interesting regions of parameter space.

A high performance system for molecular dynamics simulation of biomolecules using a special-purpose computer.

PubMed

Komeiji, Y; Yokoyama, H; Uebayasi, M; Taiji, M; Fukushige, T; Sugimoto, D; Takata, R; Shimizu, A; Itsukashi, K

1996-01-01

GRAPE (GRavity PipE) processors are special purpose computers for simulation of classical particles. The performance of MD-GRAPE, one of the GRAPEs developed for molecular dynamics, was investigated. The effective speed of MD-GRAPE was equivalent to approximately 6 Gflops. The precision of MD-GRAPE was good judging from the acceptable fluctuation of the total energy. Then a software named PEACH (Program for Energetic Analysis of bioCHemical molecules) was developed for molecular dynamics of biomolecules in combination with MD-GRAPE. Molecular dynamics simulation was performed for several protein-solvent systems with different sizes. Simulation of the largest system investigated (27,000 atoms) took only 5 sec/step. Thus, the PEACH-GRAPE system is expected to be useful in accurate and reliable simulation of large biomolecules.

Hyper-X Stage Separation Trajectory Validation Studies

NASA Technical Reports Server (NTRS)

Tartabini, Paul V.; Bose, David M.; McMinn, John D.; Martin, John G.; Strovers, Brian K.

2003-01-01

An independent twelve degree-of-freedom simulation of the X-43A separation trajectory was created with the Program to Optimize Simulated trajectories (POST II). This simulation modeled the multi-body dynamics of the X-43A and its booster and included the effect of two pyrotechnically actuated pistons used to push the vehicles apart as well as aerodynamic interaction forces and moments between the two vehicles. The simulation was developed to validate trajectory studies conducted with a 14 degree-of-freedom simulation created early in the program using the Automatic Dynamic Analysis of Mechanics Systems (ADAMS) simulation software. The POST simulation was less detailed than the official ADAMS-based simulation used by the Project, but was simpler, more concise and ran faster, while providing similar results. The increase in speed provided by the POST simulation provided the Project with an alternate analysis tool. This tool was ideal for performing separation control logic trade studies that required the running of numerous Monte Carlo trajectories.

Analysis, Modeling, and Simulation (AMS) Testbed Development and Evaluation to Support Dynamic Mobility Applications (DMA) and Active Transportation and Demand Management (ATDM) Programs - AMS Testbed Detailed Requirements

DOT National Transportation Integrated Search

2016-04-20

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

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

DOT National Transportation Integrated Search

2016-10-01

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

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

DOT National Transportation Integrated Search

2016-07-13

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

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

DOT National Transportation Integrated Search

2016-10-01

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

Analysis, modeling, and simulation (AMS) testbed development and evaluation to support dynamic mobility applications (DMA) and active transportation and demand management (ATDM) programs : summary report for the Chicago testbed.

DOT National Transportation Integrated Search

2017-04-01

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

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

DOT National Transportation Integrated Search

2017-04-01

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

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

DOT National Transportation Integrated Search

2016-10-01

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

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

DOT National Transportation Integrated Search

2016-06-30

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

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

DOT National Transportation Integrated Search

2016-10-01

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

Analysis, Modeling, and Simulation (AMS) Testbed Development and Evaluation to Support Dynamic Mobility Applications (DMA) and Active Transportation and Demand Management (ATDM) Programs - AMS Testbed Selection Criteria

DOT National Transportation Integrated Search

2016-06-16

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

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

DOT National Transportation Integrated Search

2016-06-16

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

LAMMPS framework for dynamic bonding and an application modeling DNA

NASA Astrophysics Data System (ADS)

Svaneborg, Carsten

2012-08-01

We have extended the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) to support directional bonds and dynamic bonding. The framework supports stochastic formation of new bonds, breakage of existing bonds, and conversion between bond types. Bond formation can be controlled to limit the maximal functionality of a bead with respect to various bond types. Concomitant with the bond dynamics, angular and dihedral interactions are dynamically introduced between newly connected triplets and quartets of beads, where the interaction type is determined from the local pattern of bead and bond types. When breaking bonds, all angular and dihedral interactions involving broken bonds are removed. The framework allows chemical reactions to be modeled, and use it to simulate a simplistic, coarse-grained DNA model. The resulting DNA dynamics illustrates the power of the present framework. Catalogue identifier: AEME_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEME_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public Licence No. of lines in distributed program, including test data, etc.: 2 243 491 No. of bytes in distributed program, including test data, etc.: 771 Distribution format: tar.gz Programming language: C++ Computer: Single and multiple core servers Operating system: Linux/Unix/Windows Has the code been vectorized or parallelized?: Yes. The code has been parallelized by the use of MPI directives. RAM: 1 Gb Classification: 16.11, 16.12 Nature of problem: Simulating coarse-grain models capable of chemistry e.g. DNA hybridization dynamics. Solution method: Extending LAMMPS to handle dynamic bonding and directional bonds. Unusual features: Allows bonds to be created and broken while angular and dihedral interactions are kept consistent. Additional comments: The distribution file for this program is approximately 36 Mbytes and therefore is not delivered directly when download or E-mail is requested. Instead an html file giving details of how the program can be obtained is sent. Running time: Hours to days. The examples provided in the distribution take just seconds to run.

Modeling fire-induced smoke spread and carbon monoxide transportation in a long channel: Fire Dynamics Simulator comparisons with measured data.

PubMed

Hu, L H; Fong, N K; Yang, L Z; Chow, W K; Li, Y Z; Huo, R

2007-02-09

Smoke and toxic gases, such as carbon monoxide, are the most fatal factors in fires. This paper models fire-induced smoke spread and carbon monoxide transportation in an 88m long channel by Fire Dynamics Simulator (FDS) with large eddy simulation (LES). FDS is now a well-founded fire dynamics computational fluid dynamic (CFD) program, which was developed by National Institute of Standards and Technology (NIST). Two full scale experiments with fire sizes of 0.75 and 1.6MW were conducted in this channel to validate the program. The spread of the fire-induced smoke flow together with the smoke temperature distribution along the channel, and the carbon monoxide concentration at an assigned position were measured. The FDS simulation results were compared with experimental data with fairly good agreement demonstrated. The validation work is then extended to numerically study the carbon monoxide concentration distribution, both vertically and longitudinally, in this long channel. Results showed that carbon monoxide concentration increase linearly with the height above the floor and decreases exponentially with the distance away from the fire source.

MPI implementation of PHOENICS: A general purpose computational fluid dynamics code

NASA Astrophysics Data System (ADS)

Simunovic, S.; Zacharia, T.; Baltas, N.; Spalding, D. B.

1995-03-01

PHOENICS is a suite of computational analysis programs that are used for simulation of fluid flow, heat transfer, and dynamical reaction processes. The parallel version of the solver EARTH for the Computational Fluid Dynamics (CFD) program PHOENICS has been implemented using Message Passing Interface (MPI) standard. Implementation of MPI version of PHOENICS makes this computational tool portable to a wide range of parallel machines and enables the use of high performance computing for large scale computational simulations. MPI libraries are available on several parallel architectures making the program usable across different architectures as well as on heterogeneous computer networks. The Intel Paragon NX and MPI versions of the program have been developed and tested on massively parallel supercomputers Intel Paragon XP/S 5, XP/S 35, and Kendall Square Research, and on the multiprocessor SGI Onyx computer at Oak Ridge National Laboratory. The preliminary testing results of the developed program have shown scalable performance for reasonably sized computational domains.

MPI implementation of PHOENICS: A general purpose computational fluid dynamics code

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

Simunovic, S.; Zacharia, T.; Baltas, N.

1995-04-01

PHOENICS is a suite of computational analysis programs that are used for simulation of fluid flow, heat transfer, and dynamical reaction processes. The parallel version of the solver EARTH for the Computational Fluid Dynamics (CFD) program PHOENICS has been implemented using Message Passing Interface (MPI) standard. Implementation of MPI version of PHOENICS makes this computational tool portable to a wide range of parallel machines and enables the use of high performance computing for large scale computational simulations. MPI libraries are available on several parallel architectures making the program usable across different architectures as well as on heterogeneous computer networks. Themore » Intel Paragon NX and MPI versions of the program have been developed and tested on massively parallel supercomputers Intel Paragon XP/S 5, XP/S 35, and Kendall Square Research, and on the multiprocessor SGI Onyx computer at Oak Ridge National Laboratory. The preliminary testing results of the developed program have shown scalable performance for reasonably sized computational domains.« less

A real-time digital computer program for the simulation of automatic spacecraft reentries

NASA Technical Reports Server (NTRS)

Kaylor, J. T.; Powell, L. F.; Powell, R. W.

1977-01-01

The automatic reentry flight dynamics simulator, a nonlinear, six-degree-of-freedom simulation, digital computer program, has been developed. The program includes a rotating, oblate earth model for accurate navigation calculations and contains adjustable gains on the aerodynamic stability and control parameters. This program uses a real-time simulation system and is designed to examine entries of vehicles which have constant mass properties whose attitudes are controlled by both aerodynamic surfaces and reaction control thrusters, and which have automatic guidance and control systems. The program has been used to study the space shuttle orbiter entry. This report includes descriptions of the equations of motion used, the control and guidance schemes that were implemented, the program flow and operation, and the hardware involved.

Emergency Airway Response Team Simulation Training: A Nursing Perspective.

PubMed

Crimlisk, Janet T; Krisciunas, Gintas P; Grillone, Gregory A; Gonzalez, R Mauricio; Winter, Michael R; Griever, Susan C; Fernandes, Eduarda; Medzon, Ron; Blansfield, Joseph S; Blumenthal, Adam

Simulation-based education is an important tool in the training of professionals in the medical field, especially for low-frequency, high-risk events. An interprofessional simulation-based training program was developed to enhance Emergency Airway Response Team (EART) knowledge, team dynamics, and personnel confidence. This quality improvement study evaluated the EART simulation training results of nurse participants. Twenty-four simulation-based classes of 4-hour sessions were conducted during a 12-week period. Sixty-three nurses from the emergency department (ED) and the intensive care units (ICUs) completed the simulation. Participants were evaluated before and after the simulation program with a knowledge-based test and a team dynamics and confidence questionnaire. Additional comparisons were made between ED and ICU nurses and between nurses with previous EART experience and those without previous EART experience. Comparison of presimulation (presim) and postsimulation (postsim) results indicated a statistically significant gain in both team dynamics and confidence and Knowledge Test scores (P < .01). There were no differences in scores between ED and ICU groups in presim or postsim scores; nurses with previous EART experience demonstrated significantly higher presim scores than nurses without EART experience, but there were no differences between these nurse groups at postsim. This project supports the use of simulation training to increase nurses' knowledge, confidence, and team dynamics in an EART response. Importantly, nurses with no previous experience achieved outcome scores similar to nurses who had experience, suggesting that emergency airway simulation is an effective way to train both new and experienced nurses.

Simulation of cooperating robot manipulators on a mobile platform

NASA Technical Reports Server (NTRS)

Murphy, Steve H.; Wen, John T.; Saridis, George N.

1990-01-01

The dynamic equations of motion for two manipulators holding a common object on a freely moving mobile platform are developed. The full dynamic interactions from arms to platform and arm-tip to arm-tip are included in the formulation. The development of the closed chain dynamics allows for the use of any solution for the open topological tree of base and manipulator links. In particular, because the system has 18 degrees of freedom, recursive solutions for the dynamic simulation become more promising for efficient calculations of the motion. Simulation of the system is accomplished through a MATLAB program, and the response is visualized graphically using the SILMA Cimstation.

Investigation of glucose binding sites on insulin.

PubMed

Zoete, Vincent; Meuwly, Markus; Karplus, Martin

2004-05-15

Possible insulin binding sites for D-glucose have been investigated theoretically by docking and molecular dynamics (MD) simulations. Two different docking programs for small molecules were used; Multiple Copy Simultaneous Search (MCSS) and Solvation Energy for Exhaustive Docking (SEED) programs. The configurations resulting from the MCSS search were evaluated with a scoring function developed to estimate the binding free energy. SEED calculations were performed using various values for the dielectric constant of the solute. It is found that scores emphasizing non-polar interactions gave a preferential binding site in agreement with that inferred from recent fluorescence and NMR NOESY experiments. The calculated binding affinity of -1.4 to -3.5 kcal/mol is within the measured range of -2.0 +/- 0.5 kcal/mol. The validity of the binding site is suggested by the dynamical stability of the bound glucose when examined with MD simulations with explicit solvent. Alternative binding sites were found in the simulations and their relative stabilities were estimated. The motions of the bound glucose during molecular dynamics simulations are correlated with the motions of the insulin side chains that are in contact with it and with larger scale insulin motions. These results raise the question of whether glucose binding to insulin could play a role in its activity. The results establish the complementarity of molecular dynamics simulations and normal mode analyses with the search for binding sites proposed with small molecule docking programs. Copyright 2004 Wiley-Liss, Inc.

Simulation of wetlands forest vegetation dynamics

USGS Publications Warehouse

Phipps, R.L.

1979-01-01

A computer program, SWAMP, was designed to simulate the effects of flood frequency and depth to water table on southern wetlands forest vegetation dynamics. By incorporating these hydrologic characteristics into the model, forest vegetation and vegetation dynamics can be simulated. The model, based on data from the White River National Wildlife Refuge near De Witt, Arkansas, "grows" individual trees on a 20 x 20-m plot taking into account effects on the tree growth of flooding, depth to water table, shade tolerance, overtopping and crowding, and probability of death and reproduction. A potential application of the model is illustrated with simulations of tree fruit production following flood-control implementation and lumbering. ?? 1979.

High performance computing in biology: multimillion atom simulations of nanoscale systems

PubMed Central

Sanbonmatsu, K. Y.; Tung, C.-S.

2007-01-01

Computational methods have been used in biology for sequence analysis (bioinformatics), all-atom simulation (molecular dynamics and quantum calculations), and more recently for modeling biological networks (systems biology). Of these three techniques, all-atom simulation is currently the most computationally demanding, in terms of compute load, communication speed, and memory load. Breakthroughs in electrostatic force calculation and dynamic load balancing have enabled molecular dynamics simulations of large biomolecular complexes. Here, we report simulation results for the ribosome, using approximately 2.64 million atoms, the largest all-atom biomolecular simulation published to date. Several other nanoscale systems with different numbers of atoms were studied to measure the performance of the NAMD molecular dynamics simulation program on the Los Alamos National Laboratory Q Machine. We demonstrate that multimillion atom systems represent a 'sweet spot' for the NAMD code on large supercomputers. NAMD displays an unprecedented 85% parallel scaling efficiency for the ribosome system on 1024 CPUs. We also review recent targeted molecular dynamics simulations of the ribosome that prove useful for studying conformational changes of this large biomolecular complex in atomic detail. PMID:17187988

Turbulence simulation mechanization for Space Shuttle Orbiter dynamics and control studies

NASA Technical Reports Server (NTRS)

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

1977-01-01

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

The VENUS/NWChem software package. Tight coupling between chemical dynamics simulations and electronic structure theory

NASA Astrophysics Data System (ADS)

Lourderaj, Upakarasamy; Sun, Rui; Kohale, Swapnil C.; Barnes, George L.; de Jong, Wibe A.; Windus, Theresa L.; Hase, William L.

2014-03-01

The interface for VENUS and NWChem, and the resulting software package for direct dynamics simulations are described. The coupling of the two codes is considered to be a tight coupling since the two codes are compiled and linked together and act as one executable with data being passed between the two codes through routine calls. The advantages of this type of coupling are discussed. The interface has been designed to have as little interference as possible with the core codes of both VENUS and NWChem. VENUS is the code that propagates the direct dynamics trajectories and, therefore, is the program that drives the overall execution of VENUS/NWChem. VENUS has remained an essentially sequential code, which uses the highly parallel structure of NWChem. Subroutines of the interface that accomplish the data transmission and communication between the two computer programs are described. Recent examples of the use of VENUS/NWChem for direct dynamics simulations are summarized.

Software for Engineering Simulations of a Spacecraft

NASA Technical Reports Server (NTRS)

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

2005-01-01

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

Analysis of the Assignment Scheduling Capability for Unmanned Aerial Vehicles (ASC-U) Simulation Tool

DTIC Science & Technology

2006-06-01

dynamic programming approach known as a “rolling horizon” approach. This method accounts for state transitions within the simulation rather than modeling ... model is based on the framework developed for Dynamic Allocation of Fires and Sensors used to evaluate factors associated with networking assets in the...of UAVs required by all types of maneuver and support brigades. (Witsken, 2004) The Modeling , Virtual Environments, and Simulations Institute

Analysis, Modeling, and Simulation (AMS) Testbed Development and Evaluation to Support Dynamic Mobility Applications (DMA) and Active Transportation and Demand Management (ATDM) Programs — Calibration Report for San Mateo Testbed.

DOT National Transportation Integrated Search

2016-08-22

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

Analysis, modeling, and simulation (AMS) testbed development and evaluation to support dynamic mobility applications (DMA) and active transportation and demand management (ATDM) programs - calibration report for Dallas testbed : final report.

DOT National Transportation Integrated Search

2016-10-01

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

Analysis, modeling, and simulation (AMS) testbed development and evaluation to support dynamic mobility applications (DMA) and active transportation and demand management (ATDM) programs — gaps, challenges and future research.

DOT National Transportation Integrated Search

2017-05-01

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

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

DOT National Transportation Integrated Search

2017-07-01

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

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

DOT National Transportation Integrated Search

2017-07-01

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

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

DOT National Transportation Integrated Search

2016-10-01

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

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

DOT National Transportation Integrated Search

2017-08-01

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

Analysis, modeling, and simulation (AMS) testbed development and evaluation to support dynamic applications (DMA) and active transportation and demand management (ATDM) programs — leveraging AMS testbed outputs for ATDM analysis – a primer.

DOT National Transportation Integrated Search

2017-08-01

The primary objective of AMS Testbed project is to develop multiple simulation Testbeds/transportation models to evaluate the impacts of DMA connected vehicle applications and the active and dynamic transportation management (ATDM) strategies. Throug...

MSTV Mini-Symposium Preview

DTIC Science & Technology

2009-08-12

Man-In- The-Loop Simulation Integration & Demonstrators FTTS JLTV Future Force MRAP Thermal / CFD Crew Safety Structures/Durability Blast Dynamics ...Scott Stilson – General Dynamics Land Systems Chief Engineer, Stryker Modernization (S-Mod) Program The Application of Modeling and Simulation to the S...Military Ground Vehicles Nammalwar Purushothaman, Paramsothy Jayakumar & James Critchley – BAE Systems Sandip Datta & Venkat Pisipati – TAC World Wide

Analysis, Modeling, and Simulation (AMS) Testbed Development and Evaluation to Support Dynamic Mobility Applications (DMA) and Active Transportation and Demand Management (ATDM) Programs - San Mateo Testbed Analysis Plan : Final Report.

DOT National Transportation Integrated Search

2016-06-29

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

An algorithm for emulsion stability simulations: account of flocculation, coalescence, surfactant adsorption and the process of Ostwald ripening.

PubMed

Urbina-Villalba, German

2009-03-01

The first algorithm for Emulsion Stability Simulations (ESS) was presented at the V Conferencia Iberoamericana sobre Equilibrio de Fases y Diseño de Procesos [Luis, J.; García-Sucre, M.; Urbina-Villalba, G. Brownian Dynamics Simulation of Emulsion Stability In: Equifase 99. Libro de Actas, 1(st) Ed., Tojo J., Arce, A., Eds.; Solucion's: Vigo, Spain, 1999; Volume 2, pp. 364-369]. The former version of the program consisted on a minor modification of the Brownian Dynamics algorithm to account for the coalescence of drops. The present version of the program contains elaborate routines for time-dependent surfactant adsorption, average diffusion constants, and Ostwald ripening.

An Evaluative Review of Simulated Dynamic Smart 3d Objects

NASA Astrophysics Data System (ADS)

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

2012-07-01

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

mm_par2.0: An object-oriented molecular dynamics simulation program parallelized using a hierarchical scheme with MPI and OPENMP

NASA Astrophysics Data System (ADS)

Oh, Kwang Jin; Kang, Ji Hoon; Myung, Hun Joo

2012-02-01

We have revised a general purpose parallel molecular dynamics simulation program mm_par using the object-oriented programming. We parallelized the revised version using a hierarchical scheme in order to utilize more processors for a given system size. The benchmark result will be presented here. New version program summaryProgram title: mm_par2.0 Catalogue identifier: ADXP_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADXP_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC license, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 2 390 858 No. of bytes in distributed program, including test data, etc.: 25 068 310 Distribution format: tar.gz Programming language: C++ Computer: Any system operated by Linux or Unix Operating system: Linux Classification: 7.7 External routines: We provide wrappers for FFTW [1], Intel MKL library [2] FFT routine, and Numerical recipes [3] FFT, random number generator, and eigenvalue solver routines, SPRNG [4] random number generator, Mersenne Twister [5] random number generator, space filling curve routine. Catalogue identifier of previous version: ADXP_v1_0 Journal reference of previous version: Comput. Phys. Comm. 174 (2006) 560 Does the new version supersede the previous version?: Yes Nature of problem: Structural, thermodynamic, and dynamical properties of fluids and solids from microscopic scales to mesoscopic scales. Solution method: Molecular dynamics simulation in NVE, NVT, and NPT ensemble, Langevin dynamics simulation, dissipative particle dynamics simulation. Reasons for new version: First, object-oriented programming has been used, which is known to be open for extension and closed for modification. It is also known to be better for maintenance. Second, version 1.0 was based on atom decomposition and domain decomposition scheme [6] for parallelization. However, atom decomposition is not popular due to its poor scalability. On the other hand, domain decomposition scheme is better for scalability. It still has a limitation in utilizing a large number of cores on recent petascale computers due to the requirement that the domain size is larger than the potential cutoff distance. To go beyond such a limitation, a hierarchical parallelization scheme has been adopted in this new version and implemented using MPI [7] and OPENMP [8]. Summary of revisions: (1) Object-oriented programming has been used. (2) A hierarchical parallelization scheme has been adopted. (3) SPME routine has been fully parallelized with parallel 3D FFT using volumetric decomposition scheme [9]. K.J.O. thanks Mr. Seung Min Lee for useful discussion on programming and debugging. Running time: Running time depends on system size and methods used. For test system containing a protein (PDB id: 5DHFR) with CHARMM22 force field [10] and 7023 TIP3P [11] waters in simulation box having dimension 62.23 Å×62.23 Å×62.23 Å, the benchmark results are given in Fig. 1. Here the potential cutoff distance was set to 12 Å and the switching function was applied from 10 Å for the force calculation in real space. For the SPME [12] calculation, K, K, and K were set to 64 and the interpolation order was set to 4. To do the fast Fourier transform, we used Intel MKL library. All bonds including hydrogen atoms were constrained using SHAKE/RATTLE algorithms [13,14]. The code was compiled using Intel compiler version 11.1 and mvapich2 version 1.5. Fig. 2 shows performance gains from using CUDA-enabled version [15] of mm_par for 5DHFR simulation in water on Intel Core2Quad 2.83 GHz and GeForce GTX 580. Even though mm_par2.0 is not ported yet for GPU, its performance data would be useful to expect mm_par2.0 performance on GPU. Timing results for 1000 MD steps. 1, 2, 4, and 8 in the figure mean the number of OPENMP threads. Timing results for 1000 MD steps from double precision simulation on CPU, single precision simulation on GPU, and double precision simulation on GPU.

Liquid Water from First Principles: Validation of Different Sampling Approaches

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

Mundy, C J; Kuo, W; Siepmann, J

2004-05-20

A series of first principles molecular dynamics and Monte Carlo simulations were carried out for liquid water to assess the validity and reproducibility of different sampling approaches. These simulations include Car-Parrinello molecular dynamics simulations using the program CPMD with different values of the fictitious electron mass in the microcanonical and canonical ensembles, Born-Oppenheimer molecular dynamics using the programs CPMD and CP2K in the microcanonical ensemble, and Metropolis Monte Carlo using CP2K in the canonical ensemble. With the exception of one simulation for 128 water molecules, all other simulations were carried out for systems consisting of 64 molecules. It is foundmore » that the structural and thermodynamic properties of these simulations are in excellent agreement with each other as long as adiabatic sampling is maintained in the Car-Parrinello molecular dynamics simulations either by choosing a sufficiently small fictitious mass in the microcanonical ensemble or by Nos{acute e}-Hoover thermostats in the canonical ensemble. Using the Becke-Lee-Yang-Parr exchange and correlation energy functionals and norm-conserving Troullier-Martins or Goedecker-Teter-Hutter pseudopotentials, simulations at a fixed density of 1.0 g/cm{sup 3} and a temperature close to 315 K yield a height of the first peak in the oxygen-oxygen radial distribution function of about 3.0, a classical constant-volume heat capacity of about 70 J K{sup -1} mol{sup -1}, and a self-diffusion constant of about 0.1 Angstroms{sup 2}/ps.« less

Spaceflight dynamics 1993; AAS/NASA International Symposium, 8th, Greenbelt, MD, Apr. 26-30, 1993, Parts 1 & 2

NASA Technical Reports Server (NTRS)

Teles, Jerome (Editor); Samii, Mina V. (Editor)

1993-01-01

A conference on spaceflight dynamics produced papers in the areas of orbit determination, spacecraft tracking, autonomous navigation, the Deep Space Program Science Experiment Mission (DSPSE), the Global Positioning System, attitude control, geostationary satellites, interplanetary missions and trajectories, applications of estimation theory, flight dynamics systems, low-Earth orbit missions, orbital mechanics, mission experience in attitude dynamics, mission experience in sensor studies, attitude dynamics theory and simulations, and orbit-related experience. These papaers covered NASA, European, Russian, Japanese, Chinese, and Brazilian space programs and hardware.

Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset.

PubMed

Shirts, Michael R; Klein, Christoph; Swails, Jason M; Yin, Jian; Gilson, Michael K; Mobley, David L; Case, David A; Zhong, Ellen D

2017-01-01

We describe our efforts to prepare common starting structures and models for the SAMPL5 blind prediction challenge. We generated the starting input files and single configuration potential energies for the host-guest in the SAMPL5 blind prediction challenge for the GROMACS, AMBER, LAMMPS, DESMOND and CHARMM molecular simulation programs. All conversions were fully automated from the originally prepared AMBER input files using a combination of the ParmEd and InterMol conversion programs. We find that the energy calculations for all molecular dynamics engines for this molecular set agree to better than 0.1 % relative absolute energy for all energy components, and in most cases an order of magnitude better, when reasonable choices are made for different cutoff parameters. However, there are some surprising sources of statistically significant differences. Most importantly, different choices of Coulomb's constant between programs are one of the largest sources of discrepancies in energies. We discuss the measures required to get good agreement in the energies for equivalent starting configurations between the simulation programs, and the energy differences that occur when simulations are run with program-specific default simulation parameter values. Finally, we discuss what was required to automate this conversion and comparison.

Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset

PubMed Central

Shirts, Michael R.; Klein, Christoph; Swails, Jason M.; Yin, Jian; Gilson, Michael K.; Mobley, David L.; Case, David A.; Zhong, Ellen D.

2017-01-01

We describe our efforts to prepare common starting structures and models for the SAMPL5 blind prediction challenge. We generated the starting input files and single configuration potential energies for the host-guest in the SAMPL5 blind prediction challenge for the GROMACS, AMBER, LAMMPS, DESMOND and CHARMM molecular simulation programs. All conversions were fully automated from the originally prepared AMBER input files using a combination of the ParmEd and InterMol conversion programs. We find that the energy calculations for all molecular dynamics engines for this molecular set agree to a better than 0.1% relative absolute energy for all energy components, and in most cases an order of magnitude better, when reasonable choices are made for different cutoff parameters. However, there are some surprising sources of statistically significant differences. Most importantly, different choices of Coulomb’s constant between programs are one of the largest sources of discrepancies in energies. We discuss the measures required to get good agreement in the energies for equivalent starting configurations between the simulation programs, and the energy differences that occur when simulations are run with program-specific default simulation parameter values. Finally, we discuss what was required to automate this conversion and comparison. PMID:27787702

Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset

NASA Astrophysics Data System (ADS)

Shirts, Michael R.; Klein, Christoph; Swails, Jason M.; Yin, Jian; Gilson, Michael K.; Mobley, David L.; Case, David A.; Zhong, Ellen D.

2017-01-01

We describe our efforts to prepare common starting structures and models for the SAMPL5 blind prediction challenge. We generated the starting input files and single configuration potential energies for the host-guest in the SAMPL5 blind prediction challenge for the GROMACS, AMBER, LAMMPS, DESMOND and CHARMM molecular simulation programs. All conversions were fully automated from the originally prepared AMBER input files using a combination of the ParmEd and InterMol conversion programs. We find that the energy calculations for all molecular dynamics engines for this molecular set agree to better than 0.1 % relative absolute energy for all energy components, and in most cases an order of magnitude better, when reasonable choices are made for different cutoff parameters. However, there are some surprising sources of statistically significant differences. Most importantly, different choices of Coulomb's constant between programs are one of the largest sources of discrepancies in energies. We discuss the measures required to get good agreement in the energies for equivalent starting configurations between the simulation programs, and the energy differences that occur when simulations are run with program-specific default simulation parameter values. Finally, we discuss what was required to automate this conversion and comparison.

Dynamics of flexible bodies in tree topology - A computer oriented approach

NASA Technical Reports Server (NTRS)

Singh, R. P.; Vandervoort, R. J.; Likins, P. W.

1984-01-01

An approach suited for automatic generation of the equations of motion for large mechanical systems (i.e., large space structures, mechanisms, robots, etc.) is presented. The system topology is restricted to a tree configuration. The tree is defined as an arbitrary set of rigid and flexible bodies connected by hinges characterizing relative translations and rotations of two adjoining bodies. The equations of motion are derived via Kane's method. The resulting equation set is of minimum dimension. Dynamical equations are imbedded in a computer program called TREETOPS. Extensive control simulation capability is built in the TREETOPS program. The simulation is driven by an interactive set-up program resulting in an easy to use analysis tool.

HEMP 3D: A finite difference program for calculating elastic-plastic flow, appendix B

NASA Astrophysics Data System (ADS)

Wilkins, Mark L.

1993-05-01

The HEMP 3D program can be used to solve problems in solid mechanics involving dynamic plasticity and time dependent material behavior and problems in gas dynamics. The equations of motion, the conservation equations, and the constitutive relations listed below are solved by finite difference methods following the format of the HEMP computer simulation program formulated in two space dimensions and time.

Pyrite: A blender plugin for visualizing molecular dynamics simulations using industry-standard rendering techniques.

PubMed

Rajendiran, Nivedita; Durrant, Jacob D

2018-05-05

Molecular dynamics (MD) simulations provide critical insights into many biological mechanisms. Programs such as VMD, Chimera, and PyMOL can produce impressive simulation visualizations, but they lack many advanced rendering algorithms common in the film and video-game industries. In contrast, the modeling program Blender includes such algorithms but cannot import MD-simulation data. MD trajectories often require many gigabytes of memory/disk space, complicating Blender import. We present Pyrite, a Blender plugin that overcomes these limitations. Pyrite allows researchers to visualize MD simulations within Blender, with full access to Blender's cutting-edge rendering techniques. We expect Pyrite-generated images to appeal to students and non-specialists alike. A copy of the plugin is available at http://durrantlab.com/pyrite/, released under the terms of the GNU General Public License Version 3. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Molecular Dynamics Simulations of Chemical Reactions for Use in Education

ERIC Educational Resources Information Center

Qian Xie; Tinker, Robert

2006-01-01

One of the simulation engines of an open-source program called the Molecular Workbench, which can simulate thermodynamics of chemical reactions, is described. This type of real-time, interactive simulation and visualization of chemical reactions at the atomic scale could help students understand the connections between chemical reaction equations…

Time Warp Operating System, Version 2.5.1

NASA Technical Reports Server (NTRS)

Bellenot, Steven F.; Gieselman, John S.; Hawley, Lawrence R.; Peterson, Judy; Presley, Matthew T.; Reiher, Peter L.; Springer, Paul L.; Tupman, John R.; Wedel, John J., Jr.; Wieland, Frederick P.;

Analysis of vehicle dynamics under sadden cross wind

NASA Astrophysics Data System (ADS)

Walczak, S.

2016-09-01

In this paper, the way of calculating aerodynamic forces acting on a vehicle passing in the region of sadden cross wind was presented. The CarDyn, a vehicle dynamics simulation program, developed by the author was used. The effects of the cross wind were studied with a fixed steering wheel simulation. On the base of computer simulations the car cross wind sensitivity were determined, and vehicle responses such as lateral offset, side acceleration and yaw angular velocity are presented.

Three pillars for achieving quantum mechanical molecular dynamics simulations of huge systems: Divide-and-conquer, density-functional tight-binding, and massively parallel computation.

PubMed

Nishizawa, Hiroaki; Nishimura, Yoshifumi; Kobayashi, Masato; Irle, Stephan; Nakai, Hiromi

2016-08-05

The linear-scaling divide-and-conquer (DC) quantum chemical methodology is applied to the density-functional tight-binding (DFTB) theory to develop a massively parallel program that achieves on-the-fly molecular reaction dynamics simulations of huge systems from scratch. The functions to perform large scale geometry optimization and molecular dynamics with DC-DFTB potential energy surface are implemented to the program called DC-DFTB-K. A novel interpolation-based algorithm is developed for parallelizing the determination of the Fermi level in the DC method. The performance of the DC-DFTB-K program is assessed using a laboratory computer and the K computer. Numerical tests show the high efficiency of the DC-DFTB-K program, a single-point energy gradient calculation of a one-million-atom system is completed within 60 s using 7290 nodes of the K computer. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

Jdpd: an open java simulation kernel for molecular fragment dissipative particle dynamics.

PubMed

van den Broek, Karina; Kuhn, Hubert; Zielesny, Achim

2018-05-21

Jdpd is an open Java simulation kernel for Molecular Fragment Dissipative Particle Dynamics with parallelizable force calculation, efficient caching options and fast property calculations. It is characterized by an interface and factory-pattern driven design for simple code changes and may help to avoid problems of polyglot programming. Detailed input/output communication, parallelization and process control as well as internal logging capabilities for debugging purposes are supported. The new kernel may be utilized in different simulation environments ranging from flexible scripting solutions up to fully integrated "all-in-one" simulation systems.

DEAN: A program for dynamic engine analysis

NASA Technical Reports Server (NTRS)

Sadler, G. G.; Melcher, K. J.

1985-01-01

The Dynamic Engine Analysis program, DEAN, is a FORTRAN code implemented on the IBM/370 mainframe at NASA Lewis Research Center for digital simulation of turbofan engine dynamics. DEAN is an interactive program which allows the user to simulate engine subsystems as well as a full engine systems with relative ease. The nonlinear first order ordinary differential equations which define the engine model may be solved by one of four integration schemes, a second order Runge-Kutta, a fourth order Runge-Kutta, an Adams Predictor-Corrector, or Gear's method for still systems. The numerical data generated by the model equations are displayed at specified intervals between which the user may choose to modify various parameters affecting the model equations and transient execution. Following the transient run, versatile graphics capabilities allow close examination of the data. DEAN's modeling procedure and capabilities are demonstrated by generating a model of simple compressor rig.

Optimal blood glucose level control using dynamic programming based on minimal Bergman model

NASA Astrophysics Data System (ADS)

Rettian Anggita Sari, Maria; Hartono

2018-03-01

The purpose of this article is to simulate the glucose dynamic and the insulin kinetic of diabetic patient. The model used in this research is a non-linear Minimal Bergman model. Optimal control theory is then applied to formulate the problem in order to determine the optimal dose of insulin in the treatment of diabetes mellitus such that the glucose level is in the normal range for some specific time range. The optimization problem is solved using dynamic programming. The result shows that dynamic programming is quite reliable to represent the interaction between glucose and insulin levels in diabetes mellitus patient.

Global Scale Atmospheric Processes Research Program Review

NASA Technical Reports Server (NTRS)

Worley, B. A. (Editor); Peslen, C. A. (Editor)

1984-01-01

Global modeling; satellite data assimilation and initialization; simulation of future observing systems; model and observed energetics; dynamics of planetary waves; First Global Atmospheric Research Program Global Experiment (FGGE) diagnosis studies; and National Research Council Research Associateship Program are discussed.

Reflections from a Computer Simulations Program on Cell Division in Selected Kenyan Secondary Schools

ERIC Educational Resources Information Center

Ndirangu, Mwangi; Kiboss, Joel K.; Wekesa, Eric W.

2005-01-01

The application of computer technology in education is a relatively new approach that is trying to justify inclusion in the Kenyan school curriculum. Being abstract, with a dynamic nature that does not manifest itself visibly, the process of cell division has posed difficulties for teachers. Consequently, a computer simulation program, using…

A new algorithm for modeling friction in dynamic mechanical systems

NASA Technical Reports Server (NTRS)

Hill, R. E.

1988-01-01

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

BIOACCUMULATION AND AQUATIC SYSTEM SIMULATOR (BASS) USER'S MANUAL BETA TEST VERSION 2.1

EPA Science Inventory

BASS (Bioaccumulation and Aquatic System Simulator) is a Fortran 95 simulation program that predicts the population and bioaccumulation dynamics of age-structured fish assemblages that are exposed to hydrophobic organic pollutants and class B and borderline metals that complex wi...

Transfer of training from a Full-Flight Simulator vs. a high level flight training device with a dynamic seat

DOT National Transportation Integrated Search

2010-08-02

This paper summarizes the most recent study conducted by the Federal Administration Administration/Volpe Center Flight Simulator Fidelity Requirements Program. For many smaller airlines, access to qualified simulators is limited due to the availabili...

Simulating Vibrations in a Complex Loaded Structure

NASA Technical Reports Server (NTRS)

Cao, Tim T.

2005-01-01

The Dynamic Response Computation (DIRECT) computer program simulates vibrations induced in a complex structure by applied dynamic loads. Developed to enable rapid analysis of launch- and landing- induced vibrations and stresses in a space shuttle, DIRECT also can be used to analyze dynamic responses of other structures - for example, the response of a building to an earthquake, or the response of an oil-drilling platform and attached tanks to large ocean waves. For a space-shuttle simulation, the required input to DIRECT includes mathematical models of the space shuttle and its payloads, and a set of forcing functions that simulates launch and landing loads. DIRECT can accommodate multiple levels of payload attachment and substructure as well as nonlinear dynamic responses of structural interfaces. DIRECT combines the shuttle and payload models into a single structural model, to which the forcing functions are then applied. The resulting equations of motion are reduced to an optimum set and decoupled into a unique format for simulating dynamics. During the simulation, maximum vibrations, loads, and stresses are monitored and recorded for subsequent analysis to identify structural deficiencies in the shuttle and/or payloads.

Comparison of human driver dynamics in simulators with complex and simple visual displays and in an automobile on the road

NASA Technical Reports Server (NTRS)

Mcruer, D. T.; Klein, R. H.

1975-01-01

As part of a comprehensive program exploring driver/vehicle system response in lateral steering tasks, driver/vehicle system describing functions and other dynamic data have been gathered in several milieu. These include a simple fixed base simulator with an elementary roadway delineation only display; a fixed base statically operating automobile with a terrain model based, wide angle projection system display; and a full scale moving base automobile operating on the road. Dynamic data with the two fixed base simulators compared favorably, implying that the impoverished visual scene, lack of engine noise, and simplified steering wheel feel characteristics in the simple simulator did not induce significant driver dynamic behavior variations. The fixed base vs. moving base comparisons showed substantially greater crossover frequencies and phase margins on the road course.

Computer program system for dynamic simulation and stability analysis of passive and actively controlled spacecraft. Volume 1. Theory

NASA Technical Reports Server (NTRS)

Bodley, C. S.; Devers, D. A.; Park, C. A.

1975-01-01

A theoretical development and associated digital computer program system is presented. The dynamic system (spacecraft) is modeled as an assembly of rigid and/or flexible bodies not necessarily in a topological tree configuration. The computer program system may be used to investigate total system dynamic characteristics including interaction effects between rigid and/or flexible bodies, control systems, and a wide range of environmental loadings. Additionally, the program system may be used for design of attitude control systems and for evaluation of total dynamic system performance including time domain response and frequency domain stability analyses. Volume 1 presents the theoretical developments including a description of the physical system, the equations of dynamic equilibrium, discussion of kinematics and system topology, a complete treatment of momentum wheel coupling, and a discussion of gravity gradient and environmental effects. Volume 2, is a program users' guide and includes a description of the overall digital program code, individual subroutines and a description of required program input and generated program output. Volume 3 presents the results of selected demonstration problems that illustrate all program system capabilities.

Evaluation Program for Secondary Spacecraft Cells: Initial Evaluation Tests of General Electric Company 6.0 Ampere Hour Nickel Cadmium Spacecraft Cells for the Dynamic Explorer Satellite Program

NASA Technical Reports Server (NTRS)

Harkness, J. D.

1980-01-01

Evaluation tests of 10 nickel cadmium cells are described. Although pressures were greater than what normally was exhibited by General Electric cells in the past, it is recommended that these cells be placed on life test simulating the predicted Dynamic Explorer flight profiles.

Dynameomics: design of a computational lab workflow and scientific data repository for protein simulations.

PubMed

Simms, Andrew M; Toofanny, Rudesh D; Kehl, Catherine; Benson, Noah C; Daggett, Valerie

2008-06-01

Dynameomics is a project to investigate and catalog the native-state dynamics and thermal unfolding pathways of representatives of all protein folds using solvated molecular dynamics simulations, as described in the preceding paper. Here we introduce the design of the molecular dynamics data warehouse, a scalable, reliable repository that houses simulation data that vastly simplifies management and access. In the succeeding paper, we describe the development of a complementary multidimensional database. A single protein unfolding or native-state simulation can take weeks to months to complete, and produces gigabytes of coordinate and analysis data. Mining information from over 3000 completed simulations is complicated and time-consuming. Even the simplest queries involve writing intricate programs that must be built from low-level file system access primitives and include significant logic to correctly locate and parse data of interest. As a result, programs to answer questions that require data from hundreds of simulations are very difficult to write. Thus, organization and access to simulation data have been major obstacles to the discovery of new knowledge in the Dynameomics project. This repository is used internally and is the foundation of the Dynameomics portal site http://www.dynameomics.org. By organizing simulation data into a scalable, manageable and accessible form, we can begin to address substantial questions that move us closer to solving biomedical and bioengineering problems.

Dynamic modelling and simulation of linear Fresnel solar field model based on molten salt heat transfer fluid

NASA Astrophysics Data System (ADS)

Hakkarainen, Elina; Tähtinen, Matti

2016-05-01

Demonstrations of direct steam generation (DSG) in linear Fresnel collectors (LFC) have given promising results related to higher steam parameters compared to the current state-of-the-art parabolic trough collector (PTC) technology using oil as heat transfer fluid (HTF). However, DSG technology lacks feasible solution for long-term thermal energy storage (TES) system. This option is important for CSP technology in order to offer dispatchable power. Recently, molten salts have been proposed to be used as HTF and directly as storage medium in both line-focusing solar fields, offering storage capacity of several hours. This direct molten salt (DMS) storage concept has already gained operational experience in solar tower power plant, and it is under demonstration phase both in the case of LFC and PTC systems. Dynamic simulation programs offer a valuable effort for design and optimization of solar power plants. In this work, APROS dynamic simulation program is used to model a DMS linear Fresnel solar field with two-tank TES system, and example simulation results are presented in order to verify the functionality of the model and capability of APROS for CSP modelling and simulation.

Huntington II Simulation Program - RATS. Student Workbook, Teacher's Guide, and Resource Handbook.

ERIC Educational Resources Information Center

Frishman, Austin

Presented are instructions for the use of "RATS," a model simulating the dynamics of a rat population in either a city or an apartment house. The student controls the conditions of growth and sets the points at which the computer program prints reports. The rat population is controlled by variables including garbage levels selected for the site,…

A Study of Longitudinal Control Problems at Low and Negative Damping and Stability with Emphasis on Effects of Motion Cues

NASA Technical Reports Server (NTRS)

Sadoff, Melvin; McFadden, Norman M.; Heinle, Donovan R.

1961-01-01

As part of a general investigation to determine the effects of simulator motions on pilot opinion and task performance over a wide range of vehicle longitudinal dynamics, a cooperative NASA-AMAL program was conducted on the centrifuge at Johnsville, Pennsylvania. The test parameters and measurements for this program duplicated those of earlier studies made at Ames Research Center with a variable-stability airplane and with a pitch-roll chair flight simulator. Particular emphasis was placed on the minimum basic damping and stability the pilots would accept and on the minimum dynamics they considered controllable in the event of stability-augmentation system failure. Results of the centrifuge-simulator program indicated that small positive damping was required by the pilots over most of the frequency range covered for configurations rated acceptable for emergency conditions only (e.g., failure of a pitch damper). It was shown that the pilot's tolerance for unstable dynamics was dependent primarily on the value of damping. For configurations rated acceptable for emergency operation only, the allowable instability and damping corresponded to a divergence time to double amplitude of about 1 second. Comparisons were made of centrifuge, pitch-chair and fixed-cockpit simulator tests with flight tests. Pilot ratings indicated that the effects of incomplete or spurious motion cues provided by these three modes of simulation were important only for high-frequency, lightly damped dynamics or unstable, moderately damped dynamics. The pitch- chair simulation, which provided accurate angular-acceleration cues to the pilot, compared most favorably with flight. For the centrifuge simulation, which furnished accurate normal accelerations but spurious pitching and longitudinal accelerations, there was a deterioration of pilots' opinion relative to flight results. Results of simulator studies with an analog pilot replacing the human pilot illustrated the adaptive capability of human pilots in coping with the wide range of vehicle dynamics and the control problems covered in this study. It was shown that pilot-response characteristics, deduced by the analog-pilot method, could be related to pilot opinion. Possible application of these results for predicting flight-control problems was illustrated by means of an example control-problem analysis. The results of a brief evaluation of a pencil-type side-arm controller in the centrifuge showed a considerable improvement in the pilots' ability to cope with high-frequency, low-damping dynamics, compared to results obtained with the center stick. This improvement with the pencil controller was attributed primarily to a marked reduction in the adverse effects of large and exaggerated pitching and longitudinal accelerations on pilot control precision.

Optimal blood glucose control in diabetes mellitus treatment using dynamic programming based on Ackerman’s linear model

NASA Astrophysics Data System (ADS)

Pradanti, Paskalia; Hartono

2018-03-01

Determination of insulin injection dose in diabetes mellitus treatment can be considered as an optimal control problem. This article is aimed to simulate optimal blood glucose control for patient with diabetes mellitus. The blood glucose regulation of diabetic patient is represented by Ackerman’s Linear Model. This problem is then solved using dynamic programming method. The desired blood glucose level is obtained by minimizing the performance index in Lagrange form. The results show that dynamic programming based on Ackerman’s Linear Model is quite good to solve the problem.

Technology development program for an advanced microsheet glass concentrator

NASA Technical Reports Server (NTRS)

Richter, Scott W.; Lacy, Dovie E.

1990-01-01

Solar Dynamic Space Power Systems are candidate electrical power generating systems for future NASA missions. One of the key components in a solar dynamic power system is the concentrator which collects the sun's energy and focuses it into a receiver. In 1985, the NASA Lewis Research Center initiated the Advanced Solar Dynamic Concentrator Program with funding from NASA's Office of Aeronautics and Space Technology (OAST). The objectives of the Advanced Concentrator Program is to develop the technology that will lead to lightweight, highly reflective, accurate, scaleable, and long lived (7 to 10 years) space solar dynamic concentrators. The Advanced Concentrator Program encompasses new and innovative concepts, fabrication techniques, materials selection, and simulated space environmental testing. The Advanced Microsheet Glass Concentrator Program, a reflector concept, that is currently being investigated both in-house and under contract is discussed.

Collaborative Research Program on Advanced Metals and Ceramics for Armor and Anti-Armor Applications Dynamic Behavior of Non-Crystalline and Crystalline Metallic Systems

DTIC Science & Technology

2006-09-01

compression, including real-time cinematography of failure under dynamic compression, was evaluated. The results (figure 10) clearly show that the failure... art of simulations of dynamic failure and damage mechanisms. An explicit dynamic parallel code has been developed to track damage mechanisms in the

A Computer Simulation of the Trophic Dynamics of an Aquatic System.

ERIC Educational Resources Information Center

Bowker, D. W.; Randerson, P. F.

1989-01-01

Described is a computer program, AQUASIM, which simulates interaction between environmental factors, phytoplankton, zooplankton, and fish in an aquatic ecosystem. The conceptual flow, equations, variables, rate processes, and parameter manipulations are discussed. (CW)

Early Experiences Porting the NAMD and VMD Molecular Simulation and Analysis Software to GPU-Accelerated OpenPOWER Platforms

PubMed Central

Stone, John E.; Hynninen, Antti-Pekka; Phillips, James C.; Schulten, Klaus

2017-01-01

All-atom molecular dynamics simulations of biomolecules provide a powerful tool for exploring the structure and dynamics of large protein complexes within realistic cellular environments. Unfortunately, such simulations are extremely demanding in terms of their computational requirements, and they present many challenges in terms of preparation, simulation methodology, and analysis and visualization of results. We describe our early experiences porting the popular molecular dynamics simulation program NAMD and the simulation preparation, analysis, and visualization tool VMD to GPU-accelerated OpenPOWER hardware platforms. We report our experiences with compiler-provided autovectorization and compare with hand-coded vector intrinsics for the POWER8 CPU. We explore the performance benefits obtained from unique POWER8 architectural features such as 8-way SMT and its value for particular molecular modeling tasks. Finally, we evaluate the performance of several GPU-accelerated molecular modeling kernels and relate them to other hardware platforms. PMID:29202130

ORAC: a molecular dynamics simulation program to explore free energy surfaces in biomolecular systems at the atomistic level.

PubMed

Marsili, Simone; Signorini, Giorgio Federico; Chelli, Riccardo; Marchi, Massimo; Procacci, Piero

2010-04-15

We present the new release of the ORAC engine (Procacci et al., Comput Chem 1997, 18, 1834), a FORTRAN suite to simulate complex biosystems at the atomistic level. The previous release of the ORAC code included multiple time steps integration, smooth particle mesh Ewald method, constant pressure and constant temperature simulations. The present release has been supplemented with the most advanced techniques for enhanced sampling in atomistic systems including replica exchange with solute tempering, metadynamics and steered molecular dynamics. All these computational technologies have been implemented for parallel architectures using the standard MPI communication protocol. ORAC is an open-source program distributed free of charge under the GNU general public license (GPL) at http://www.chim.unifi.it/orac. 2009 Wiley Periodicals, Inc.

i-SVOC -- A simulation program for indoor SVOCs (Version 1.0)

EPA Science Inventory

Program i-SVOC estimates the emissions, transport, and sorption of semivolatile organic compounds (SVOCs) in the indoor environment as functions of time when a series of initial conditions is given. This program implements a framework for dynamic modeling of indoor SVOCs develope...

BioVEC: a program for biomolecule visualization with ellipsoidal coarse-graining.

PubMed

Abrahamsson, Erik; Plotkin, Steven S

2009-09-01

Biomolecule Visualization with Ellipsoidal Coarse-graining (BioVEC) is a tool for visualizing molecular dynamics simulation data while allowing coarse-grained residues to be rendered as ellipsoids. BioVEC reads in configuration files, which may be output from molecular dynamics simulations that include orientation output in either quaternion or ANISOU format, and can render frames of the trajectory in several common image formats for subsequent concatenation into a movie file. The BioVEC program is written in C++, uses the OpenGL API for rendering, and is open source. It is lightweight, allows for user-defined settings for and texture, and runs on either Windows or Linux platforms.

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

Lovelace, III, Henry H.

In accelerator physics, models of a given machine are used to predict the behaviors of the beam, magnets, and radiofrequency cavities. The use of the computational model has become wide spread to ease the development period of the accelerator lattice. There are various programs that are used to create lattices and run simulations of both transverse and longitudinal beam dynamics. The programs include Methodical Accelerator Design(MAD) MAD8, MADX, Zgoubi, Polymorphic Tracking Code (PTC), and many others. In this discussion the BMAD (Baby Methodical Accelerator Design) is presented as an additional tool in creating and simulating accelerator lattices for the studymore » of beam dynamics in the Relativistic Heavy Ion Collider (RHIC).« less

USAF/SCEEE Summer Faculty Research Program (1982). Management Report.

DTIC Science & Technology

1982-10-01

Patrick J. Sweeney, Ph.D., P.E. Mary Doddy, M.S. ABSTRACT This dynamic simulation computer model demonstrates the affects of C-forces upon the eyeball...Assistant Professor Specialty: Numerical Modeling and University of Lowell Computer Simulation of Mathematics Department Geophysical Problems Lowell...Problems And Promises 25 Modeling And Tracking Saccadic Dr. John D. Enderle Eye Movements 26 Dynamic Response Of Doubly Curved Dr. Fernando E. Fagundo

How to formulate and solve "optimal stand density over time" problems for even-aged stands using dynamic programming.

Treesearch

Chung M. Chen; Dietmar W. Rose; Rolfe A. Leary

1980-01-01

Describes how dynamic programming can be used to solve optimal stand density problems when yields are given by prior simulation or by a new stand growth equation that is a function of the decision variable. Formulations of the latter type allow use of a calculus-based search procedure; they determine exact optimal residual density at each stage.

JGromacs: a Java package for analyzing protein simulations.

PubMed

Münz, Márton; Biggin, Philip C

2012-01-23

In this paper, we introduce JGromacs, a Java API (Application Programming Interface) that facilitates the development of cross-platform data analysis applications for Molecular Dynamics (MD) simulations. The API supports parsing and writing file formats applied by GROMACS (GROningen MAchine for Chemical Simulations), one of the most widely used MD simulation packages. JGromacs builds on the strengths of object-oriented programming in Java by providing a multilevel object-oriented representation of simulation data to integrate and interconvert sequence, structure, and dynamics information. The easy-to-learn, easy-to-use, and easy-to-extend framework is intended to simplify and accelerate the implementation and development of complex data analysis algorithms. Furthermore, a basic analysis toolkit is included in the package. The programmer is also provided with simple tools (e.g., XML-based configuration) to create applications with a user interface resembling the command-line interface of GROMACS applications. JGromacs and detailed documentation is freely available from http://sbcb.bioch.ox.ac.uk/jgromacs under a GPLv3 license .

JGromacs: A Java Package for Analyzing Protein Simulations

PubMed Central

2011-01-01

In this paper, we introduce JGromacs, a Java API (Application Programming Interface) that facilitates the development of cross-platform data analysis applications for Molecular Dynamics (MD) simulations. The API supports parsing and writing file formats applied by GROMACS (GROningen MAchine for Chemical Simulations), one of the most widely used MD simulation packages. JGromacs builds on the strengths of object-oriented programming in Java by providing a multilevel object-oriented representation of simulation data to integrate and interconvert sequence, structure, and dynamics information. The easy-to-learn, easy-to-use, and easy-to-extend framework is intended to simplify and accelerate the implementation and development of complex data analysis algorithms. Furthermore, a basic analysis toolkit is included in the package. The programmer is also provided with simple tools (e.g., XML-based configuration) to create applications with a user interface resembling the command-line interface of GROMACS applications. Availability: JGromacs and detailed documentation is freely available from http://sbcb.bioch.ox.ac.uk/jgromacs under a GPLv3 license. PMID:22191855

Microcomputer Simulation of Real Gases--Part 1.

ERIC Educational Resources Information Center

Sperandeo-Mineo, R. M.; Tripi, G.

1987-01-01

Describes some simple computer programs designed to simulate the molecular dynamics of two-dimensional systems with a Lennard-Jones interaction potential. Discusses the use of the software in introductory physics courses at the high school and college level. (TW)

Teaching Ionic Solvation Structure with a Monte Carlo Liquid Simulation Program

ERIC Educational Resources Information Center

Serrano, Agostinho; Santos, Flavia M. T.; Greca, Ileana M.

2004-01-01

The use of molecular dynamics and Monte Carlo methods has provided efficient means to stimulate the behavior of molecular liquids and solutions. A Monte Carlo simulation program is used to compute the structure of liquid water and of water as a solvent to Na(super +), Cl(super -), and Ar on a personal computer to show that it is easily feasible to…

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

DOT National Transportation Integrated Search

2017-07-26

This zip file contains POSTDATA.ATT (.ATT); Print to File (.PRN); Portable Document Format (.PDF); and document (.DOCX) files of data to support FHWA-JPO-16-385, Analysis, modeling, and simulation (AMS) testbed development and evaluation to support d...

Overview of the solar dynamic ground test demonstration program

NASA Technical Reports Server (NTRS)

Shaltens, Richard K.; Boyle, Robert V.

1993-01-01

The Solar Dynamic (SD) Ground Test Demonstration (GTD) program demonstrates the availability of SD technologies in a simulated space environment at the NASA Lewis Research Center (LeRC) vacuum facility. An aerospace industry/ government team is working together to design, fabricate, build, and test a complete SD system. This paper reviews the goals and status of the SD GTD program. A description of the SD system includes key design features of the system, subsystems, and components as reported at the Critical Design Review (CDR).

GRODY - GAMMA RAY OBSERVATORY DYNAMICS SIMULATOR IN ADA

NASA Technical Reports Server (NTRS)

Stark, M.

1994-01-01

Analysts use a dynamics simulator to test the attitude control system algorithms used by a satellite. The simulator must simulate the hardware, dynamics, and environment of the particular spacecraft and provide user services which enable the analyst to conduct experiments. Researchers at Goddard's Flight Dynamics Division developed GRODY alongside GROSS (GSC-13147), a FORTRAN simulator which performs the same functions, in a case study to assess the feasibility and effectiveness of the Ada programming language for flight dynamics software development. They used popular object-oriented design techniques to link the simulator's design with its function. GRODY is designed for analysts familiar with spacecraft attitude analysis. The program supports maneuver planning as well as analytical testing and evaluation of the attitude determination and control system used on board the Gamma Ray Observatory (GRO) satellite. GRODY simulates the GRO on-board computer and Control Processor Electronics. The analyst/user sets up and controls the simulation. GRODY allows the analyst to check and update parameter values and ground commands, obtain simulation status displays, interrupt the simulation, analyze previous runs, and obtain printed output of simulation runs. The video terminal screen display allows visibility of command sequences, full-screen display and modification of parameters using input fields, and verification of all input data. Data input available for modification includes alignment and performance parameters for all attitude hardware, simulation control parameters which determine simulation scheduling and simulator output, initial conditions, and on-board computer commands. GRODY generates eight types of output: simulation results data set, analysis report, parameter report, simulation report, status display, plots, diagnostic output (which helps the user trace any problems that have occurred during a simulation), and a permanent log of all runs and errors. The analyst can send results output in graphical or tabular form to a terminal, disk, or hardcopy device, and can choose to have any or all items plotted against time or against each other. Goddard researchers developed GRODY on a VAX 8600 running VMS version 4.0. For near real time performance, GRODY requires a VAX at least as powerful as a model 8600 running VMS 4.0 or a later version. To use GRODY, the VAX needs an Ada Compilation System (ACS), Code Management System (CMS), and 1200K memory. GRODY is written in Ada and FORTRAN.

Simulation Based Training Improves Airway Management for Helicopter EMS Teams

NASA Technical Reports Server (NTRS)

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

Gr-GDHP: A New Architecture for Globalized Dual Heuristic Dynamic Programming.

PubMed

Zhong, Xiangnan; Ni, Zhen; He, Haibo

2017-10-01

Goal representation globalized dual heuristic dynamic programming (Gr-GDHP) method is proposed in this paper. A goal neural network is integrated into the traditional GDHP method providing an internal reinforcement signal and its derivatives to help the control and learning process. From the proposed architecture, it is shown that the obtained internal reinforcement signal and its derivatives can be able to adjust themselves online over time rather than a fixed or predefined function in literature. Furthermore, the obtained derivatives can directly contribute to the objective function of the critic network, whose learning process is thus simplified. Numerical simulation studies are applied to show the performance of the proposed Gr-GDHP method and compare the results with other existing adaptive dynamic programming designs. We also investigate this method on a ball-and-beam balancing system. The statistical simulation results are presented for both the Gr-GDHP and the GDHP methods to demonstrate the improved learning and controlling performance.

Computer simulation of the coffee leaf miner using sexual Penna aging model

NASA Astrophysics Data System (ADS)

de Oliveira, A. C. S.; Martins, S. G. F.; Zacarias, M. S.

2008-01-01

Forecast models based on climatic conditions are of great interest in Integrated Pest Management (IPM) programs. The success of these models depends, among other factors, on the knowledge of the temperature effect on the pests’ population dynamics. In this direction, a computer simulation was made for the population dynamics of the coffee leaf miner, L. coffeella, at different temperatures, considering experimental data relative to the pest. The age structure was inserted into the dynamics through sexual Penna Model. The results obtained, such as life expectancy, growth rate and annual generations’ number, in agreement to those in laboratory and field conditions, show that the simulation can be used as a forecast model for controlling L. coffeella.

Brownian dynamics simulation of rigid particles of arbitrary shape in external fields.

PubMed

Fernandes, Miguel X; de la Torre, José García

2002-12-01

We have developed a Brownian dynamics simulation algorithm to generate Brownian trajectories of an isolated, rigid particle of arbitrary shape in the presence of electric fields or any other external agents. Starting from the generalized diffusion tensor, which can be calculated with the existing HYDRO software, the new program BROWNRIG (including a case-specific subprogram for the external agent) carries out a simulation that is analyzed later to extract the observable dynamic properties. We provide a variety of examples of utilization of this method, which serve as tests of its performance, and also illustrate its applicability. Examples include free diffusion, transport in an electric field, and diffusion in a restricting environment.

Dislocation dynamics: simulation of plastic flow of bcc metals

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

Lassila, D H

This is the final report for the LDRD strategic initiative entitled ''Dislocation Dynamic: Simulation of Plastic Flow of bcc Metals'' (tracking code: 00-SI-011). This report is comprised of 6 individual sections. The first is an executive summary of the project and describes the overall project goal, which is to establish an experimentally validated 3D dislocation dynamics simulation. This first section also gives some information of LLNL's multi-scale modeling efforts associated with the plasticity of bcc metals, and the role of this LDRD project in the multiscale modeling program. The last five sections of this report are journal articles that weremore » produced during the course of the FY-2000 efforts.« less

Development and application of dynamic simulations of a subsonic wind tunnel

NASA Technical Reports Server (NTRS)

Szuch, J. R.; Cole, G. L.; Seidel, R. C.; Arpasi, D. J.

1986-01-01

Efforts are currently underway at NASA Lewis to improve and expand ground test facilities and to develop supporting technologies to meet anticipated aeropropulsion research needs. Many of these efforts have been focused on a proposed rehabilitation of the Altitude Wind Tunnel (AWT). In order to insure a technically sound design, an AWT modeling program (both analytical and physical) was initiated to provide input to the AWT final design process. This paper describes the approach taken to develop analytical, dynamic computer simulations of the AWT, and the use of these simulations as test-beds for: (1) predicting the dynamic response characteristics of the AWT, and (2) evaluating proposed AWT control concepts. Plans for developing a portable, real-time simulator for the AWT facility are also described.

Interacting with the World--Moving History beyond the Classroom.

ERIC Educational Resources Information Center

Bebensee, Larry; Evans, Mark

1990-01-01

Describes a project in which students from 11 countries took part in an Arab-Israeli Conflict simulation-- an interactive communication simulation that immersed students in the complex dynamics of international reality. The project is a pilot program from the Region of Peel School Board, Ontario. Example of simulation is appended. (SLM)

Monte Carlo simulation of biomolecular systems with BIOMCSIM

NASA Astrophysics Data System (ADS)

Kamberaj, H.; Helms, V.

2001-12-01

A new Monte Carlo simulation program, BIOMCSIM, is presented that has been developed in particular to simulate the behaviour of biomolecular systems, leading to insights and understanding of their functions. The computational complexity in Monte Carlo simulations of high density systems, with large molecules like proteins immersed in a solvent medium, or when simulating the dynamics of water molecules in a protein cavity, is enormous. The program presented in this paper seeks to provide these desirable features putting special emphasis on simulations in grand canonical ensembles. It uses different biasing techniques to increase the convergence of simulations, and periodic load balancing in its parallel version, to maximally utilize the available computer power. In periodic systems, the long-ranged electrostatic interactions can be treated by Ewald summation. The program is modularly organized, and implemented using an ANSI C dialect, so as to enhance its modifiability. Its performance is demonstrated in benchmark applications for the proteins BPTI and Cytochrome c Oxidase.

Fluid Dynamics Lagrangian Simulation Model

NASA Astrophysics Data System (ADS)

Hyman, Ellis

1994-02-01

The work performed by Science Applications International Corporation (SAIC) on this contract, Fluid Dynamics Lagrangian Simulation Model, Contract Number N00014-89-C-2106, SAIC Project Number 01-0157-03-0768, focused on a number of research topics in fluid dynamics. The work was in support of the programs of NRL's Laboratory for Computational Physics and Fluid Dynamics and covered the period from 10 September 1989 to 9 December 1993. In the following sections, we describe each of the efforts and the results obtained. Much of the research work has resulted in journal publications. These are included in Appendices of this report for which the reader is referred for complete details.

Parallel Programming Strategies for Irregular Adaptive Applications

NASA Technical Reports Server (NTRS)

Biswas, Rupak; Biegel, Bryan (Technical Monitor)

2001-01-01

Achieving scalable performance for dynamic irregular applications is eminently challenging. Traditional message-passing approaches have been making steady progress towards this goal; however, they suffer from complex implementation requirements. The use of a global address space greatly simplifies the programming task, but can degrade the performance for such computations. In this work, we examine two typical irregular adaptive applications, Dynamic Remeshing and N-Body, under competing programming methodologies and across various parallel architectures. The Dynamic Remeshing application simulates flow over an airfoil, and refines localized regions of the underlying unstructured mesh. The N-Body experiment models two neighboring Plummer galaxies that are about to undergo a merger. Both problems demonstrate dramatic changes in processor workloads and interprocessor communication with time; thus, dynamic load balancing is a required component.

HYTESS 2: A Hypothetical Turbofan Engine Simplified Simulation with multivariable control and sensor analytical redundancy

NASA Technical Reports Server (NTRS)

Merrill, W. C.

1986-01-01

A hypothetical turbofan engine simplified simulation with a multivariable control and sensor failure detection, isolation, and accommodation logic (HYTESS II) is presented. The digital program, written in FORTRAN, is self-contained, efficient, realistic and easily used. Simulated engine dynamics were developed from linearized operating point models. However, essential nonlinear effects are retained. The simulation is representative of the hypothetical, low bypass ratio turbofan engine with an advanced control and failure detection logic. Included is a description of the engine dynamics, the control algorithm, and the sensor failure detection logic. Details of the simulation including block diagrams, variable descriptions, common block definitions, subroutine descriptions, and input requirements are given. Example simulation results are also presented.

LDSD POST2 Simulation and SFDT-1 Pre-Flight Launch Operations Analyses

NASA Technical Reports Server (NTRS)

Bowes, Angela L.; Davis, Jody L.; Dutta, Soumyo; Striepe, Scott A.; Ivanov, Mark C.; Powell, Richard W.; White, Joseph

2015-01-01

The Low-Density Supersonic Decelerator (LDSD) Project's first Supersonic Flight Dynamics Test (SFDT-1) occurred June 28, 2014. Program to Optimize Simulated Trajectories II (POST2) was utilized to develop trajectory simulations characterizing all SFDT-1 flight phases from drop to splashdown. These POST2 simulations were used to validate the targeting parameters developed for SFDT- 1, predict performance and understand the sensitivity of the vehicle and nominal mission designs, and to support flight test operations with trajectory performance and splashdown location predictions for vehicle recovery. This paper provides an overview of the POST2 simulations developed for LDSD and presents the POST2 simulation flight dynamics support during the SFDT-1 launch, operations, and recovery.

Solving Equations of Multibody Dynamics

NASA Technical Reports Server (NTRS)

Jain, Abhinandan; Lim, Christopher

2007-01-01

Darts++ is a computer program for solving the equations of motion of a multibody system or of a multibody model of a dynamic system. It is intended especially for use in dynamical simulations performed in designing and analyzing, and developing software for the control of, complex mechanical systems. Darts++ is based on the Spatial-Operator- Algebra formulation for multibody dynamics. This software reads a description of a multibody system from a model data file, then constructs and implements an efficient algorithm that solves the dynamical equations of the system. The efficiency and, hence, the computational speed is sufficient to make Darts++ suitable for use in realtime closed-loop simulations. Darts++ features an object-oriented software architecture that enables reconfiguration of system topology at run time; in contrast, in related prior software, system topology is fixed during initialization. Darts++ provides an interface to scripting languages, including Tcl and Python, that enable the user to configure and interact with simulation objects at run time.

A Brownian dynamics program for the simulation of linear and circular DNA and other wormlike chain polyelectrolytes.

PubMed Central

Klenin, K; Merlitz, H; Langowski, J

1998-01-01

For the interpretation of solution structural and dynamic data of linear and circular DNA molecules in the kb range, and for the prediction of the effect of local structural changes on the global conformation of such DNAs, we have developed an efficient and easy way to set up a program based on a second-order explicit Brownian dynamics algorithm. The DNA is modeled by a chain of rigid segments interacting through harmonic spring potentials for bending, torsion, and stretching. The electrostatics are handled using precalculated energy tables for the interactions between DNA segments as a function of relative orientation and distance. Hydrodynamic interactions are treated using the Rotne-Prager tensor. While maintaining acceptable precision, the simulation can be accelerated by recalculating this tensor only once in a certain number of steps. PMID:9533691

Human dynamic orientation model applied to motion simulation. M.S. Thesis

NASA Technical Reports Server (NTRS)

Borah, J. D.

1976-01-01

The Ormsby model of dynamic orientation, in the form of a discrete time computer program was used to predict non-visually induced sensations during an idealized coordinated aircraft turn. To predict simulation fidelity, the Ormsby model was used to assign penalties for incorrect attitude and angular rate perceptions. It was determined that a three rotational degree of freedom simulation should remain faithful to attitude perception even at the expense of incorrect angular rate sensations. Implementing this strategy, a simulation profile for the idealized turn was designed for a Link GAT-1 trainer. A simple optokinetic display was added to improve the fidelity of roll rate sensations.

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

NASA Technical Reports Server (NTRS)

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

2016-01-01

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

Computer Series, 29: Bits and Pieces, 10.

ERIC Educational Resources Information Center

Moore, John W., Ed.

1982-01-01

Describes computer programs (available from authors) including molecular input to computer, programs for quantum chemistry, library orientation to technical literature, plotting potentiometric titration data, simulating oscilloscope curves, organic qualitative analysis with dynamic graphics, extended Huckel calculations, and calculator programs…

HUMAN--A Comprehensive Physiological Model.

ERIC Educational Resources Information Center

Coleman, Thomas G.; Randall, James E.

1983-01-01

Describes computer program (HUMAN) used to simulate physiological experiments on patient pathology. Program (available from authors, including versions for microcomputers) consists of dynamic interactions of over 150 physiological variables and integrating approximations of cardiovascular, renal, lung, temperature regulation, and some hormone…

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.

Determination of the plasma impedance of a glow discharge in carbon dioxide

NASA Astrophysics Data System (ADS)

Kiselev, A. S.; Smirnov, E. A.

2017-07-01

In this work an expression for the dynamic resistance of a glow discharge flowing in long tubes is obtained and analyzed. The expression describes the physical processes occurring in the positive column of a glow discharge. The frequency dependences of the active and reactive components as well as the dynamic resistance module for the discharge conditions corresponding to CO2-lasers have been calculated. Based on the simulation results developed a computer program in the C# programming language for modeling the dynamic resistance discharge of glow discharge lasers.

New Editions for the Apple II of the Chelsea Science Simulations.

ERIC Educational Resources Information Center

Pipeline, 1983

1983-01-01

Ten computer simulations for the Apple II are described. Subject areas of programs include: population dynamics, plant competition, enzyme kinetics, evolution and natural selection, genetic mapping, ammonia synthesis, reaction kinetics, wave interference/diffraction, satellite orbits, and particle scattering. (JN)

Modeling, Simulation, and Flight Test for Automatic Flight Control of the Condor Hybrid-Electric Remote Piloted Aircraft

DTIC Science & Technology

2012-03-01

comprehensive explanations (Yechout, 2003), (Nelson, 1998). Figure 9: USAFA/Brandt Jet5 Aircraft Modeling Program 18 2.5.1 Dynamic Aircraft...16 2.5.1 Dynamic Aircraft Stability Modes .......................................................... 18 2.5.2 State...12 Figure 7: Body-Fixed Reference Frame ........................................................................... 13 Figure 8: Static and Dynamic

A New Powered Lower Limb Prosthesis Control Framework Based on Adaptive Dynamic Programming.

PubMed

Wen, Yue; Si, Jennie; Gao, Xiang; Huang, Stephanie; Huang, He Helen

2017-09-01

This brief presents a novel application of adaptive dynamic programming (ADP) for optimal adaptive control of powered lower limb prostheses, a type of wearable robots to assist the motor function of the limb amputees. Current control of these robotic devices typically relies on finite state impedance control (FS-IC), which lacks adaptability to the user's physical condition. As a result, joint impedance settings are often customized manually and heuristically in clinics, which greatly hinder the wide use of these advanced medical devices. This simulation study aimed at demonstrating the feasibility of ADP for automatic tuning of the twelve knee joint impedance parameters during a complete gait cycle to achieve balanced walking. Given that the accurate models of human walking dynamics are difficult to obtain, the model-free ADP control algorithms were considered. First, direct heuristic dynamic programming (dHDP) was applied to the control problem, and its performance was evaluated on OpenSim, an often-used dynamic walking simulator. For the comparison purposes, we selected another established ADP algorithm, the neural fitted Q with continuous action (NFQCA). In both cases, the ADP controllers learned to control the right knee joint and achieved balanced walking, but dHDP outperformed NFQCA in this application during a 200 gait cycle-based testing.

Simulation model of a twin-tail, high performance airplane

NASA Technical Reports Server (NTRS)

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

1992-01-01

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

A BASIC Program for Use in Teaching Population Dynamics.

ERIC Educational Resources Information Center

Kidd, N. A. C.

1984-01-01

Describes an interactive simulation model which can be used to demonstrate population growth with discrete or overlapping populations and the effects of random, constant, or density-dependent mortality. The program listing (for Commodore PET 4032 microcomputer) is included. (Author/DH)

Flight dynamics analysis and simulation of heavy lift airships. Volume 5: Programmer's manual

NASA Technical Reports Server (NTRS)

Ringland, R. F.; Tischler, M. B.; Jex, H. R.; Emmen, R. D.; Ashkenas, I. L.

1982-01-01

The Programmer's Manual contains explanations of the logic embodied in the various program modules, a dictionary of program variables, a subroutine listing, subroutine/common block/cross reference listing, and a calling/called subroutine cross reference listing.

Physics Computing '92: Proceedings of the 4th International Conference

NASA Astrophysics Data System (ADS)

de Groot, Robert A.; Nadrchal, Jaroslav

1993-04-01

The Table of Contents for the book is as follows: * Preface * INVITED PAPERS * Ab Initio Theoretical Approaches to the Structural, Electronic and Vibrational Properties of Small Clusters and Fullerenes: The State of the Art * Neural Multigrid Methods for Gauge Theories and Other Disordered Systems * Multicanonical Monte Carlo Simulations * On the Use of the Symbolic Language Maple in Physics and Chemistry: Several Examples * Nonequilibrium Phase Transitions in Catalysis and Population Models * Computer Algebra, Symmetry Analysis and Integrability of Nonlinear Evolution Equations * The Path-Integral Quantum Simulation of Hydrogen in Metals * Digital Optical Computing: A New Approach of Systolic Arrays Based on Coherence Modulation of Light and Integrated Optics Technology * Molecular Dynamics Simulations of Granular Materials * Numerical Implementation of a K.A.M. Algorithm * Quasi-Monte Carlo, Quasi-Random Numbers and Quasi-Error Estimates * What Can We Learn from QMC Simulations * Physics of Fluctuating Membranes * Plato, Apollonius, and Klein: Playing with Spheres * Steady States in Nonequilibrium Lattice Systems * CONVODE: A REDUCE Package for Differential Equations * Chaos in Coupled Rotators * Symplectic Numerical Methods for Hamiltonian Problems * Computer Simulations of Surfactant Self Assembly * High-dimensional and Very Large Cellular Automata for Immunological Shape Space * A Review of the Lattice Boltzmann Method * Electronic Structure of Solids in the Self-interaction Corrected Local-spin-density Approximation * Dedicated Computers for Lattice Gauge Theory Simulations * Physics Education: A Survey of Problems and Possible Solutions * Parallel Computing and Electronic-Structure Theory * High Precision Simulation Techniques for Lattice Field Theory * CONTRIBUTED PAPERS * Case Study of Microscale Hydrodynamics Using Molecular Dynamics and Lattice Gas Methods * Computer Modelling of the Structural and Electronic Properties of the Supported Metal Catalysis * Ordered Particle Simulations for Serial and MIMD Parallel Computers * "NOLP" -- Program Package for Laser Plasma Nonlinear Optics * Algorithms to Solve Nonlinear Least Square Problems * Distribution of Hydrogen Atoms in Pd-H Computed by Molecular Dynamics * A Ray Tracing of Optical System for Protein Crystallography Beamline at Storage Ring-SIBERIA-2 * Vibrational Properties of a Pseudobinary Linear Chain with Correlated Substitutional Disorder * Application of the Software Package Mathematica in Generalized Master Equation Method * Linelist: An Interactive Program for Analysing Beam-foil Spectra * GROMACS: A Parallel Computer for Molecular Dynamics Simulations * GROMACS Method of Virial Calculation Using a Single Sum * The Interactive Program for the Solution of the Laplace Equation with the Elimination of Singularities for Boundary Functions * Random-Number Generators: Testing Procedures and Comparison of RNG Algorithms * Micro-TOPIC: A Tokamak Plasma Impurities Code * Rotational Molecular Scattering Calculations * Orthonormal Polynomial Method for Calibrating of Cryogenic Temperature Sensors * Frame-based System Representing Basis of Physics * The Role of Massively Data-parallel Computers in Large Scale Molecular Dynamics Simulations * Short-range Molecular Dynamics on a Network of Processors and Workstations * An Algorithm for Higher-order Perturbation Theory in Radiative Transfer Computations * Hydrostochastics: The Master Equation Formulation of Fluid Dynamics * HPP Lattice Gas on Transputers and Networked Workstations * Study on the Hysteresis Cycle Simulation Using Modeling with Different Functions on Intervals * Refined Pruning Techniques for Feed-forward Neural Networks * Random Walk Simulation of the Motion of Transient Charges in Photoconductors * The Optical Hysteresis in Hydrogenated Amorphous Silicon * Diffusion Monte Carlo Analysis of Modern Interatomic Potentials for He * A Parallel Strategy for Molecular Dynamics Simulations of Polar Liquids on Transputer Arrays * Distribution of Ions Reflected on Rough Surfaces * The Study of Step Density Distribution During Molecular Beam Epitaxy Growth: Monte Carlo Computer Simulation * Towards a Formal Approach to the Construction of Large-scale Scientific Applications Software * Correlated Random Walk and Discrete Modelling of Propagation through Inhomogeneous Media * Teaching Plasma Physics Simulation * A Theoretical Determination of the Au-Ni Phase Diagram * Boson and Fermion Kinetics in One-dimensional Lattices * Computational Physics Course on the Technical University * Symbolic Computations in Simulation Code Development and Femtosecond-pulse Laser-plasma Interaction Studies * Computer Algebra and Integrated Computing Systems in Education of Physical Sciences * Coordinated System of Programs for Undergraduate Physics Instruction * Program Package MIRIAM and Atomic Physics of Extreme Systems * High Energy Physics Simulation on the T_Node * The Chapman-Kolmogorov Equation as Representation of Huygens' Principle and the Monolithic Self-consistent Numerical Modelling of Lasers * Authoring System for Simulation Developments * Molecular Dynamics Study of Ion Charge Effects in the Structure of Ionic Crystals * A Computational Physics Introductory Course * Computer Calculation of Substrate Temperature Field in MBE System * Multimagnetical Simulation of the Ising Model in Two and Three Dimensions * Failure of the CTRW Treatment of the Quasicoherent Excitation Transfer * Implementation of a Parallel Conjugate Gradient Method for Simulation of Elastic Light Scattering * Algorithms for Study of Thin Film Growth * Algorithms and Programs for Physics Teaching in Romanian Technical Universities * Multicanonical Simulation of 1st order Transitions: Interface Tension of the 2D 7-State Potts Model * Two Numerical Methods for the Calculation of Periodic Orbits in Hamiltonian Systems * Chaotic Behavior in a Probabilistic Cellular Automata? * Wave Optics Computing by a Networked-based Vector Wave Automaton * Tensor Manipulation Package in REDUCE * Propagation of Electromagnetic Pulses in Stratified Media * The Simple Molecular Dynamics Model for the Study of Thermalization of the Hot Nucleon Gas * Electron Spin Polarization in PdCo Alloys Calculated by KKR-CPA-LSD Method * Simulation Studies of Microscopic Droplet Spreading * A Vectorizable Algorithm for the Multicolor Successive Overrelaxation Method * Tetragonality of the CuAu I Lattice and Its Relation to Electronic Specific Heat and Spin Susceptibility * Computer Simulation of the Formation of Metallic Aggregates Produced by Chemical Reactions in Aqueous Solution * Scaling in Growth Models with Diffusion: A Monte Carlo Study * The Nucleus as the Mesoscopic System * Neural Network Computation as Dynamic System Simulation * First-principles Theory of Surface Segregation in Binary Alloys * Data Smooth Approximation Algorithm for Estimating the Temperature Dependence of the Ice Nucleation Rate * Genetic Algorithms in Optical Design * Application of 2D-FFT in the Study of Molecular Exchange Processes by NMR * Advanced Mobility Model for Electron Transport in P-Si Inversion Layers * Computer Simulation for Film Surfaces and its Fractal Dimension * Parallel Computation Techniques and the Structure of Catalyst Surfaces * Educational SW to Teach Digital Electronics and the Corresponding Text Book * Primitive Trinomials (Mod 2) Whose Degree is a Mersenne Exponent * Stochastic Modelisation and Parallel Computing * Remarks on the Hybrid Monte Carlo Algorithm for the ∫4 Model * An Experimental Computer Assisted Workbench for Physics Teaching * A Fully Implicit Code to Model Tokamak Plasma Edge Transport * EXPFIT: An Interactive Program for Automatic Beam-foil Decay Curve Analysis * Mapping Technique for Solving General, 1-D Hamiltonian Systems * Freeway Traffic, Cellular Automata, and Some (Self-Organizing) Criticality * Photonuclear Yield Analysis by Dynamic Programming * Incremental Representation of the Simply Connected Planar Curves * Self-convergence in Monte Carlo Methods * Adaptive Mesh Technique for Shock Wave Propagation * Simulation of Supersonic Coronal Streams and Their Interaction with the Solar Wind * The Nature of Chaos in Two Systems of Ordinary Nonlinear Differential Equations * Considerations of a Window-shopper * Interpretation of Data Obtained by RTP 4-Channel Pulsed Radar Reflectometer Using a Multi Layer Perceptron * Statistics of Lattice Bosons for Finite Systems * Fractal Based Image Compression with Affine Transformations * Algorithmic Studies on Simulation Codes for Heavy-ion Reactions * An Energy-Wise Computer Simulation of DNA-Ion-Water Interactions Explains the Abnormal Structure of Poly[d(A)]:Poly[d(T)] * Computer Simulation Study of Kosterlitz-Thouless-Like Transitions * Problem-oriented Software Package GUN-EBT for Computer Simulation of Beam Formation and Transport in Technological Electron-Optical Systems * Parallelization of a Boundary Value Solver and its Application in Nonlinear Dynamics * The Symbolic Classification of Real Four-dimensional Lie Algebras * Short, Singular Pulses Generation by a Dye Laser at Two Wavelengths Simultaneously * Quantum Monte Carlo Simulations of the Apex-Oxygen-Model * Approximation Procedures for the Axial Symmetric Static Einstein-Maxwell-Higgs Theory * Crystallization on a Sphere: Parallel Simulation on a Transputer Network * FAMULUS: A Software Product (also) for Physics Education * MathCAD vs. FAMULUS -- A Brief Comparison * First-principles Dynamics Used to Study Dissociative Chemisorption * A Computer Controlled System for Crystal Growth from Melt * A Time Resolved Spectroscopic Method for Short Pulsed Particle Emission * Green's Function Computation in Radiative Transfer Theory * Random Search Optimization Technique for One-criteria and Multi-criteria Problems * Hartley Transform Applications to Thermal Drift Elimination in Scanning Tunneling Microscopy * Algorithms of Measuring, Processing and Interpretation of Experimental Data Obtained with Scanning Tunneling Microscope * Time-dependent Atom-surface Interactions * Local and Global Minima on Molecular Potential Energy Surfaces: An Example of N3 Radical * Computation of Bifurcation Surfaces * Symbolic Computations in Quantum Mechanics: Energies in Next-to-solvable Systems * A Tool for RTP Reactor and Lamp Field Design * Modelling of Particle Spectra for the Analysis of Solid State Surface * List of Participants

Numerical simulation of hydrogen fluorine overtone chemical lasers

NASA Astrophysics Data System (ADS)

Chen, Jinbao; Jiang, Zhongfu; Hua, Weihong; Liu, Zejin; Shu, Baihong

1998-08-01

A two-dimensional program was applied to simulate the chemical dynamic process, gas dynamic process and lasing process of a combustion-driven CW HF overtone chemical lasers. Some important parameters in the cavity were obtained. The calculated results included HF molecule concentration on each vibration energy level while lasing, averaged pressure and temperature, zero power gain coefficient of each spectral line, laser spectrum, the averaged laser intensity, output power, chemical efficiency and the length of lasing zone.

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

NASA Technical Reports Server (NTRS)

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

1979-01-01

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

Pre- and postprocessing for reservoir simulation

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

Rogers, W.L.; Ingalls, L.J.; Prasad, S.J.

1991-05-01

This paper describes the functionality and underlying programing paradigms of Shell's simulator-related reservoir-engineering graphics system. THis system includes the simulation postprocessing programs Reservoir Display System (RDS) and Fast Reservoir Engineering Displays (FRED), a hypertext-like on-line documentation system (DOC), and a simulator input preprocessor (SIMPLSIM). RDS creates displays of reservoir simulation results. These displays represent the areal or cross-section distribution of computer reservoir parameters, such as pressure, phase saturation, or temperature. Generation of these images at real-time animation rates is discussed. FRED facilitates the creation of plot files from reservoir simulation output. The use of dynamic memory allocation, asynchronous I/O, amore » table-driven screen manager, and mixed-language (FORTRAN and C) programming are detailed. DOC is used to create and access on-line documentation for the pre-and post-processing programs and the reservoir simulators. DOC can be run by itself or can be accessed from within any other graphics or nongraphics application program. DOC includes a text editor, which is that basis for a reservoir simulation tutorial and greatly simplifies the preparation of simulator input. The use of sharable images, graphics, and the documentation file network are described. Finally, SIMPLSIM is a suite of program that uses interactive graphics in the preparation of reservoir description data for input into reservoir simulators. The SIMPLSIM user-interface manager (UIM) and its graphic interface for reservoir description are discussed.« less

BRENDA: a dynamic simulator for a sodium-cooled fast reactor power plant

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

Hetrick, D.L.; Sowers, G.W.

1978-06-01

This report is a users' manual for one version of BRENDA (Breeder Reactor Nuclear Dynamic Analysis), which is a digital program for simulating the dynamic behavior of a sodium-cooled fast reactor power plant. This version, which contains 57 differential equations, represents a simplified model of the Clinch River Breeder Reactor Project (CRBRP). BRENDA is an input deck for DARE P (Differential Analyzer Replacement, Portable), which is a continuous-system simulation language developed at the University of Arizona. This report contains brief descriptions of DARE P and BRENDA, instructions for using BRENDA in conjunction with DARE P, and some sample output. Amore » list of variable names and a listing for BRENDA are included as appendices.« less

Update of the 2 Kw Solar Dynamic Ground Test Demonstration Program

NASA Technical Reports Server (NTRS)

Shaltens, Richard K.; Boyle, Robert V.

1994-01-01

The Solar Dynamic (SD) Ground Test Demonstration (GTD) program demonstrates the operation of a complete 2 kW, SD system in a simulated space environment at a NASA Lewis Research Center (LeRC) thermal-vacuum facility. This paper reviews the goals and status of the SD GTD program. A brief description of the SD system identifying key design features of the system, subsystems, and components is included. An aerospace industry/government team is working together to design, fabricate, assemble, and test a complete SD system.

Dynamic Simulation of a Helium Liquefier

NASA Astrophysics Data System (ADS)

Maekawa, R.; Ooba, K.; Nobutoki, M.; Mito, T.

2004-06-01

Dynamic behavior of a helium liquefier has been studied in detail with a Cryogenic Process REal-time SimulaTor (C-PREST) at the National Institute for Fusion Science (NIFS). The C-PREST is being developed to integrate large-scale helium cryogenic plant design, operation and maintenance for optimum process establishment. As a first step of simulations of cooldown to 4.5 K with the helium liquefier model is conducted, which provides a plant-process validation platform. The helium liquefier consists of seven heat exchangers, a liquid-nitrogen (LN2) precooler, two expansion turbines and a liquid-helium (LHe) reservoir. Process simulations are fulfilled with sequence programs, which were implemented with C-PREST based on an existing liquefier operation. The interactions of a JT valve, a JT-bypass valve and a reservoir-return valve have been dynamically simulated. The paper discusses various aspects of refrigeration process simulation, including its difficulties such as a balance between complexity of the adopted models and CPU time.

Mathematics in medicine: tumor detection, radiation dosimetry, and simulation in psychotherapy

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

Bellman, R.; Kashef, B.; Smith, C.P.

1975-05-01

Work done in the application of mathematics to medicine over the last 20 years is briefly reviewed. Scan-rescan processes, radiation dosimetry, and medical interviewing are discussed. The first uses dynamic programming, the second invariant imbedding, and the third simulation. (ACR)

Multibody dynamic simulation of knee contact mechanics

PubMed Central

Bei, Yanhong; Fregly, Benjamin J.

2006-01-01

Multibody dynamic musculoskeletal models capable of predicting muscle forces and joint contact pressures simultaneously would be valuable for studying clinical issues related to knee joint degeneration and restoration. Current three-dimensional multi-body knee models are either quasi-static with deformable contact or dynamic with rigid contact. This study proposes a computationally efficient methodology for combining multibody dynamic simulation methods with a deformable contact knee model. The methodology requires preparation of the articular surface geometry, development of efficient methods to calculate distances between contact surfaces, implementation of an efficient contact solver that accounts for the unique characteristics of human joints, and specification of an application programming interface for integration with any multibody dynamic simulation environment. The current implementation accommodates natural or artificial tibiofemoral joint models, small or large strain contact models, and linear or nonlinear material models. Applications are presented for static analysis (via dynamic simulation) of a natural knee model created from MRI and CT data and dynamic simulation of an artificial knee model produced from manufacturer’s CAD data. Small and large strain natural knee static analyses required 1 min of CPU time and predicted similar contact conditions except for peak pressure, which was higher for the large strain model. Linear and nonlinear artificial knee dynamic simulations required 10 min of CPU time and predicted similar contact force and torque but different contact pressures, which were lower for the nonlinear model due to increased contact area. This methodology provides an important step toward the realization of dynamic musculoskeletal models that can predict in vivo knee joint motion and loading simultaneously. PMID:15564115

Space station structures and dynamics test program

NASA Technical Reports Server (NTRS)

Moore, Carleton J.; Townsend, John S.; Ivey, Edward W.

1987-01-01

The design, construction, and operation of a low-Earth orbit space station poses unique challenges for development and implementation of new technology. The technology arises from the special requirement that the station be built and constructed to function in a weightless environment, where static loads are minimal and secondary to system dynamics and control problems. One specific challenge confronting NASA is the development of a dynamics test program for: (1) defining space station design requirements, and (2) identifying the characterizing phenomena affecting the station's design and development. A general definition of the space station dynamic test program, as proposed by MSFC, forms the subject of this report. The test proposal is a comprehensive structural dynamics program to be launched in support of the space station. The test program will help to define the key issues and/or problems inherent to large space structure analysis, design, and testing. Development of a parametric data base and verification of the math models and analytical analysis tools necessary for engineering support of the station's design, construction, and operation provide the impetus for the dynamics test program. The philosophy is to integrate dynamics into the design phase through extensive ground testing and analytical ground simulations of generic systems, prototype elements, and subassemblies. On-orbit testing of the station will also be used to define its capability.

Hypersonic research at Stanford University

NASA Technical Reports Server (NTRS)

Candler, Graham; Maccormack, Robert

1988-01-01

The status of the hypersonic research program at Stanford University is discussed and recent results are highlighted. The main areas of interest in the program are the numerical simulation of radiating, reacting and thermally excited flows, the investigation and numerical solution of hypersonic shock wave physics, the extension of the continuum fluid dynamic equations to the transition regime between continuum and free-molecule flow, and the development of novel numerical algorithms for efficient particulate simulations of flowfields.

Real-time maritime scene simulation for ladar sensors

NASA Astrophysics Data System (ADS)

Christie, Chad L.; Gouthas, Efthimios; Swierkowski, Leszek; Williams, Owen M.

2011-06-01

Continuing interest exists in the development of cost-effective synthetic environments for testing Laser Detection and Ranging (ladar) sensors. In this paper we describe a PC-based system for real-time ladar scene simulation of ships and small boats in a dynamic maritime environment. In particular, we describe the techniques employed to generate range imagery accompanied by passive radiance imagery. Our ladar scene generation system is an evolutionary extension of the VIRSuite infrared scene simulation program and includes all previous features such as ocean wave simulation, the physically-realistic representation of boat and ship dynamics, wake generation and simulation of whitecaps, spray, wake trails and foam. A terrain simulation extension is also under development. In this paper we outline the development, capabilities and limitations of the VIRSuite extensions.

Extended Lagrangian Density Functional Tight-Binding Molecular Dynamics for Molecules and Solids.

PubMed

Aradi, Bálint; Niklasson, Anders M N; Frauenheim, Thomas

2015-07-14

A computationally fast quantum mechanical molecular dynamics scheme using an extended Lagrangian density functional tight-binding formulation has been developed and implemented in the DFTB+ electronic structure program package for simulations of solids and molecular systems. The scheme combines the computational speed of self-consistent density functional tight-binding theory with the efficiency and long-term accuracy of extended Lagrangian Born-Oppenheimer molecular dynamics. For systems without self-consistent charge instabilities, only a single diagonalization or construction of the single-particle density matrix is required in each time step. The molecular dynamics simulation scheme can be applied to a broad range of problems in materials science, chemistry, and biology.

TOWARDS A MULTI-SCALE AGENT-BASED PROGRAMMING LANGUAGE METHODOLOGY

PubMed Central

Somogyi, Endre; Hagar, Amit; Glazier, James A.

2017-01-01

Living tissues are dynamic, heterogeneous compositions of objects, including molecules, cells and extra-cellular materials, which interact via chemical, mechanical and electrical process and reorganize via transformation, birth, death and migration processes. Current programming language have difficulty describing the dynamics of tissues because: 1: Dynamic sets of objects participate simultaneously in multiple processes, 2: Processes may be either continuous or discrete, and their activity may be conditional, 3: Objects and processes form complex, heterogeneous relationships and structures, 4: Objects and processes may be hierarchically composed, 5: Processes may create, destroy and transform objects and processes. Some modeling languages support these concepts, but most cannot translate models into executable simulations. We present a new hybrid executable modeling language paradigm, the Continuous Concurrent Object Process Methodology (CCOPM) which naturally expresses tissue models, enabling users to visually create agent-based models of tissues, and also allows computer simulation of these models. PMID:29282379

TOWARDS A MULTI-SCALE AGENT-BASED PROGRAMMING LANGUAGE METHODOLOGY.

PubMed

Somogyi, Endre; Hagar, Amit; Glazier, James A

2016-12-01

Living tissues are dynamic, heterogeneous compositions of objects , including molecules, cells and extra-cellular materials, which interact via chemical, mechanical and electrical process and reorganize via transformation, birth, death and migration processes . Current programming language have difficulty describing the dynamics of tissues because: 1: Dynamic sets of objects participate simultaneously in multiple processes, 2: Processes may be either continuous or discrete, and their activity may be conditional, 3: Objects and processes form complex, heterogeneous relationships and structures, 4: Objects and processes may be hierarchically composed, 5: Processes may create, destroy and transform objects and processes. Some modeling languages support these concepts, but most cannot translate models into executable simulations. We present a new hybrid executable modeling language paradigm, the Continuous Concurrent Object Process Methodology ( CCOPM ) which naturally expresses tissue models, enabling users to visually create agent-based models of tissues, and also allows computer simulation of these models.

The Simulation of Vibrations of Railway Beam Bridges in the Object-oriented Environment Delphi

NASA Astrophysics Data System (ADS)

Raspopov, Alexander; Artyomov, Vitaly; Rusu, Sergey

2010-01-01

The peculiarities of combination of finite-element method and equations of solid dynamics, the basic stages of development of the program complex Belinda for calculation of statics and dynamics of the rods constructions as applied to railway bridges are described.

The use of the articulated total body model as a robot dynamics simulation tool

NASA Technical Reports Server (NTRS)

Obergfell, Louise A.; Avula, Xavier J. R.; Kalegs, Ints

1988-01-01

The Articulated Total Body (ATB) model is a computer sumulation program which was originally developed for the study of aircrew member dynamics during ejection from high-speed aircraft. This model is totally three-dimensional and is based on the rigid body dynamics of coupled systems which use Euler's equations of motion with constraint relations of the type employed in the Lagrange method. In this paper the use of the ATB model as a robot dynamics simulation tool is discussed and various simulations are demonstrated. For this purpose the ATB model has been modified to allow for the application of torques at the joints as functions of state variables of the system. Specifically, the motion of a robotic arm with six revolute articulations with joint torques prescribed as functions of angular displacement and angular velocity are demonstrated. The simulation procedures developed in this work may serve as valuable tools for analyzing robotic mechanisms, dynamic effects, joint load transmissions, feed-back control algorithms employed in the actuator control and end-effector trajectories.

VTI Driving Simulator: Mathematical Model of a Four-wheeled Vehicle for Simulation in Real Time. VTI Rapport 267A.

ERIC Educational Resources Information Center

Nordmark, Staffan

1984-01-01

This report contains a theoretical model for describing the motion of a passenger car. The simulation program based on this model is used in conjunction with an advanced driving simulator and run in real time. The mathematical model is complete in the sense that the dynamics of the engine, transmission and steering system is described in some…

Thermophysical Properties of Energetic Ionic Liquids/Nitric Acid Mixtures: Insights from Molecular Dynamics Simulations

DTIC Science & Technology

2013-01-01

W L. Physical properties of concentrated nitric acid . UNT Digital Library. http://digital.library.unt.edu/ark:/67531/metadc56640/.) 23 M. Engelmann... Nitric Acid Mixtures: Insights from Molecular Dynamics Simulations 5a. CONTRACT NUMBER FA9300-11-C-3012 5b. GRANT NUMBER 5c. PROGRAM ELEMENT NUMBER...Rev. 8-98) Prescribed by ANSI Std. 239.18 1     Thermophysical  Properties  of  Energetic  Ionic  Liquids/ Nitric   Acid

A Linked-Cell Domain Decomposition Method for Molecular Dynamics Simulation on a Scalable Multiprocessor

DOE PAGES

Yang, L. H.; Brooks III, E. D.; Belak, J.

1992-01-01

A molecular dynamics algorithm for performing large-scale simulations using the Parallel C Preprocessor (PCP) programming paradigm on the BBN TC2000, a massively parallel computer, is discussed. The algorithm uses a linked-cell data structure to obtain the near neighbors of each atom as time evoles. Each processor is assigned to a geometric domain containing many subcells and the storage for that domain is private to the processor. Within this scheme, the interdomain (i.e., interprocessor) communication is minimized.

NASA Computational Fluid Dynamics Conference. Volume 1: Sessions 1-6

NASA Technical Reports Server (NTRS)

1989-01-01

Presentations given at the NASA Computational Fluid Dynamics (CFD) Conference held at the NASA Ames Research Center, Moffett Field, California, March 7-9, 1989 are given. Topics covered include research facility overviews of CFD research and applications, validation programs, direct simulation of compressible turbulence, turbulence modeling, advances in Runge-Kutta schemes for solving 3-D Navier-Stokes equations, grid generation and invicid flow computation around aircraft geometries, numerical simulation of rotorcraft, and viscous drag prediction for rotor blades.

Analyzing Conflict Dynamics with the Aid of an Interactive Microworld Simulator of a Fishing Dispute

ERIC Educational Resources Information Center

Kuperman, Ranan D.

2010-01-01

This article presents findings from a research project that uses an interactive simulator of an imaginary fishing dispute. Subjects operating the simulator play the role of a state leader, while the computer program controls the behavior of a contending state as well as provides all the environmental data associated with the conflict. The…

Ion Move Brownian Dynamics (IMBD)--simulations of ion transport.

PubMed

Kurczynska, Monika; Kotulska, Malgorzata

2014-01-01

Comparison of the computed characteristics and physiological measurement of ion transport through transmembrane proteins could be a useful method to assess the quality of protein structures. Simulations of ion transport should be detailed but also timeefficient. The most accurate method could be Molecular Dynamics (MD), which is very time-consuming, hence is not used for this purpose. The model which includes ion-ion interactions and reduces the simulation time by excluding water, protein and lipid molecules is Brownian Dynamics (BD). In this paper a new computer program for BD simulation of the ion transport is presented. We evaluate two methods for calculating the pore accessibility (round and irregular shape) and two representations of ion sizes (van der Waals diameter and one voxel). Ion Move Brownian Dynamics (IMBD) was tested with two nanopores: alpha-hemolysin and potassium channel KcsA. In both cases during the simulation an ion passed through the pore in less than 32 ns. Although two types of ions were in solution (potassium and chloride), only ions which agreed with the selectivity properties of the channels passed through the pores. IMBD is a new tool for the ion transport modelling, which can be used in the simulations of wide and narrow pores.

Theoretical and experimental studies of atmospheric structure and dynamics, using high altitude chemical release, Radio meteor, and meteorological rocket network and other data

NASA Technical Reports Server (NTRS)

Edwards, H. D.

1976-01-01

Data collected by the Georgia Tech Radio Meteor Wind Facility during the fall and winter of 1975 are analyzed indicating a relationship between lower thermospheric circulation at mid latitudes and polar stratospheric dynamics. Techniques of measurement of mixing processes in the upper atmosphere and the interpretation of those measurements are described along with a diffusion simulation program based on the Global Reference Atmosphere program.

Study-simulation of space station dynamics

NASA Technical Reports Server (NTRS)

Gaitens, M. J.

1971-01-01

Matrix algebra translator and executor /MATE/ takes equations describing structural control system environmental interaction problem for flexible spacecraft components and loads them into self programming computer.

Computer Series, 36: Bits and Pieces, 13.

ERIC Educational Resources Information Center

Moore, John W.

1983-01-01

Eleven computer/calculator programs (most are available from authors) are described. Topics include visualizing molecular vibrations, dynamic nuclear magnetic resonance spectra of two-spin systems, programming utilities for Apple II Plus, gas chromatography simulation for TRS-80, infrared spectra analysis on a calculator, naming chemical…

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

NASA Astrophysics Data System (ADS)

Valiev, M.; Bylaska, E. J.; Govind, N.; Kowalski, K.; Straatsma, T. P.; Van Dam, H. J. J.; Wang, D.; Nieplocha, J.; Apra, E.; Windus, T. L.; de Jong, W. A.

2010-09-01

The latest release of NWChem delivers an open-source computational chemistry package with extensive capabilities for large scale simulations of chemical and biological systems. Utilizing a common computational framework, diverse theoretical descriptions can be used to provide the best solution for a given scientific problem. Scalable parallel implementations and modular software design enable efficient utilization of current computational architectures. This paper provides an overview of NWChem focusing primarily on the core theoretical modules provided by the code and their parallel performance. Program summaryProgram title: NWChem Catalogue identifier: AEGI_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEGI_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Open Source Educational Community License No. of lines in distributed program, including test data, etc.: 11 709 543 No. of bytes in distributed program, including test data, etc.: 680 696 106 Distribution format: tar.gz Programming language: Fortran 77, C Computer: all Linux based workstations and parallel supercomputers, Windows and Apple machines Operating system: Linux, OS X, Windows Has the code been vectorised or parallelized?: Code is parallelized Classification: 2.1, 2.2, 3, 7.3, 7.7, 16.1, 16.2, 16.3, 16.10, 16.13 Nature of problem: Large-scale atomistic simulations of chemical and biological systems require efficient and reliable methods for ground and excited solutions of many-electron Hamiltonian, analysis of the potential energy surface, and dynamics. Solution method: Ground and excited solutions of many-electron Hamiltonian are obtained utilizing density-functional theory, many-body perturbation approach, and coupled cluster expansion. These solutions or a combination thereof with classical descriptions are then used to analyze potential energy surface and perform dynamical simulations. Additional comments: Full documentation is provided in the distribution file. This includes an INSTALL file giving details of how to build the package. A set of test runs is provided in the examples directory. The distribution file for this program is over 90 Mbytes and therefore is not delivered directly when download or Email is requested. Instead a html file giving details of how the program can be obtained is sent. Running time: Running time depends on the size of the chemical system, complexity of the method, number of cpu's and the computational task. It ranges from several seconds for serial DFT energy calculations on a few atoms to several hours for parallel coupled cluster energy calculations on tens of atoms or ab-initio molecular dynamics simulation on hundreds of atoms.

Overview of the Solar Dynamic Ground Test Demonstration Program at the NASA Lewis Research Center

NASA Technical Reports Server (NTRS)

Shaltens, Richard K.

1995-01-01

The Solar Dynamic (SD) Ground Test Demonstration (GTD) program demonstrates the availability of SD technologies in a simulated space environment at the NASA Lewis Research Center (LERC) vacuum facility. Data from the SD GTD program will be provided to the joint U.S. and Russian team which is currently designing a 2 kW SD flight demonstration power system. This SD technology has the potential as a future power source for the International Space Station. This paper reviews the goals and status of the SD GTD program. A description of the SD GTD system includes key design features of the system, subsystems and components.

Evaluation of asymmetric quadrupoles for a non-scaling fixed field alternating gradient accelerator

NASA Astrophysics Data System (ADS)

Lee, Sang-Hun; Park, Sae-Hoon; Kim, Yu-Seok

2017-12-01

A non-scaling fixed field alternating gradient (NS-FFAG) accelerator was constructed, which employs conventional quadrupoles. The possible demerit is the beam instability caused by the variable focusing strength when the orbit radius of the beam changes. To overcome this instability, it was suggested that the asymmetric quadrupole has different current flows in each coil. The magnetic field of the asymmetric quadrupole was found to be more similar to the magnetic field required for the FFAG accelerator than the constructed NS-FFAG accelerator. In this study, a simulation of the beam dynamics was carried out to evaluate the improvement to the beam stability for the NS-FFAG accelerator using the SIMION program. The beam dynamics simulation was conducted with the `hard edge' model; it ignored the fringe field at the end of the magnet. The magnetic field map of the suggested magnet was created using the SIMION program. The lattices for the simulation combined the suggested magnets. The magnets were evaluated for beam stability in the lattices through the SIMION program.

High effective inverse dynamics modelling for dual-arm robot

NASA Astrophysics Data System (ADS)

Shen, Haoyu; Liu, Yanli; Wu, Hongtao

2018-05-01

To deal with the problem of inverse dynamics modelling for dual arm robot, a recursive inverse dynamics modelling method based on decoupled natural orthogonal complement is presented. In this model, the concepts and methods of Decoupled Natural Orthogonal Complement matrices are used to eliminate the constraint forces in the Newton-Euler kinematic equations, and the screws is used to express the kinematic and dynamics variables. On this basis, the paper has developed a special simulation program with symbol software of Mathematica and conducted a simulation research on the a dual-arm robot. Simulation results show that the proposed method based on decoupled natural orthogonal complement can save an enormous amount of CPU time that was spent in computing compared with the recursive Newton-Euler kinematic equations and the results is correct and reasonable, which can verify the reliability and efficiency of the method.

Simulation of spacecraft attitude dynamics using TREETOPS and model-specific computer Codes

NASA Technical Reports Server (NTRS)

Cochran, John E.; No, T. S.; Fitz-Coy, Norman G.

1989-01-01

The simulation of spacecraft attitude dynamics and control using the generic, multi-body code called TREETOPS and other codes written especially to simulate particular systems is discussed. Differences in the methods used to derive equations of motion--Kane's method for TREETOPS and the Lagrangian and Newton-Euler methods, respectively, for the other two codes--are considered. Simulation results from the TREETOPS code are compared with those from the other two codes for two example systems. One system is a chain of rigid bodies; the other consists of two rigid bodies attached to a flexible base body. Since the computer codes were developed independently, consistent results serve as a verification of the correctness of all the programs. Differences in the results are discussed. Results for the two-rigid-body, one-flexible-body system are useful also as information on multi-body, flexible, pointing payload dynamics.

An Introduction to Computational Physics

NASA Astrophysics Data System (ADS)

Pang, Tao

2010-07-01

Preface to first edition; Preface; Acknowledgements; 1. Introduction; 2. Approximation of a function; 3. Numerical calculus; 4. Ordinary differential equations; 5. Numerical methods for matrices; 6. Spectral analysis; 7. Partial differential equations; 8. Molecular dynamics simulations; 9. Modeling continuous systems; 10. Monte Carlo simulations; 11. Genetic algorithm and programming; 12. Numerical renormalization; References; Index.

MUSE--Model for University Strategic Evaluation. AIR 2002 Forum Paper.

ERIC Educational Resources Information Center

Kutina, Kenneth L.; Zullig, Craig M.; Starkman, Glenn D.; Tanski, Laura E.

A model for simulating college and university operations, finances, program investments, and market response in terms of applicants, acceptances, and retention has been developed and implemented using the system dynamics approach. The Model for University Strategic Evaluation (MUSE) is a simulation of the total operations of the university,…

A Survey of Research Performed at NASA Langley Research Center's Impact Dynamics Research Facility

NASA Technical Reports Server (NTRS)

Jackson, K. E.; Fasanella, E. L.

2003-01-01

The Impact Dynamics Research Facility (IDRF) is a 240-ft-high gantry structure located at NASA Langley Research Center in Hampton, Virginia. The facility was originally built in 1963 as a lunar landing simulator, allowing the Apollo astronauts to practice lunar landings under realistic conditions. The IDRF was designated a National Historic Landmark in 1985 based on its significant contributions to the Apollo Program. In 1972, the facility was converted to a full-scale crash test facility for light aircraft and rotorcraft. Since that time, the IDRF has been used to perform a wide variety of impact tests on full-scale aircraft and structural components in support of the General Aviation (GA) aircraft industry, the US Department of Defense, the rotorcraft industry, and NASA in-house aeronautics and space research programs. The objective of this paper is to describe most of the major full-scale crash test programs that were performed at this unique, world-class facility since 1974. The past research is divided into six sub-topics: the civil GA aircraft test program, transport aircraft test program, military test programs, space test programs, basic research, and crash modeling and simulation.

The READY program: Building a global potential energy surface and reactive dynamic simulations for the hydrogen combustion.

PubMed

Mogo, César; Brandão, João

2014-06-30

READY (REActive DYnamics) is a program for studying reactive dynamic systems using a global potential energy surface (PES) built from previously existing PESs corresponding to each of the most important elementary reactions present in the system. We present an application to the combustion dynamics of a mixture of hydrogen and oxygen using accurate PESs for all the systems involving up to four oxygen and hydrogen atoms. Results at the temperature of 4000 K and pressure of 2 atm are presented and compared with model based on rate constants. Drawbacks and advantages of this approach are discussed and future directions of research are pointed out. Copyright © 2014 Wiley Periodicals, Inc.

Life and dynamic capacity modeling for aircraft transmissions

NASA Technical Reports Server (NTRS)

Savage, Michael

1991-01-01

A computer program to simulate the dynamic capacity and life of parallel shaft aircraft transmissions is presented. Five basic configurations can be analyzed: single mesh, compound, parallel, reverted, and single plane reductions. In execution, the program prompts the user for the data file prefix name, takes input from a ASCII file, and writes its output to a second ASCII file with the same prefix name. The input data file includes the transmission configuration, the input shaft torque and speed, and descriptions of the transmission geometry and the component gears and bearings. The program output file describes the transmission, its components, their capabilities, locations, and loads. It also lists the dynamic capability, ninety percent reliability, and mean life of each component and the transmission as a system. Here, the program, its input and output files, and the theory behind the operation of the program are described.

Study Trapped Charge Distribution in P-Channel Silicon-Oxide-Nitride-Oxide-Silicon Memory Device Using Dynamic Programming Scheme

NASA Astrophysics Data System (ADS)

Li, Fu-Hai; Chiu, Yung-Yueh; Lee, Yen-Hui; Chang, Ru-Wei; Yang, Bo-Jun; Sun, Wein-Town; Lee, Eric; Kuo, Chao-Wei; Shirota, Riichiro

2013-04-01

In this study, we precisely investigate the charge distribution in SiN layer by dynamic programming of channel hot hole induced hot electron injection (CHHIHE) in p-channel silicon-oxide-nitride-oxide-silicon (SONOS) memory device. In the dynamic programming scheme, gate voltage is increased as a staircase with fixed step amplitude, which can prohibits the injection of holes in SiN layer. Three-dimensional device simulation is calibrated and is compared with the measured programming characteristics. It is found, for the first time, that the hot electron injection point quickly traverses from drain to source side synchronizing to the expansion of charged area in SiN layer. As a result, the injected charges quickly spread over on the almost whole channel area uniformly during a short programming period, which will afford large tolerance against lateral trapped charge diffusion by baking.

cellGPU: Massively parallel simulations of dynamic vertex models

NASA Astrophysics Data System (ADS)

Sussman, Daniel M.

2017-10-01

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

Simulation gravity modeling to spacecraft-tracking data - Analysis and application

NASA Technical Reports Server (NTRS)

Phillips, R. J.; Sjogren, W. L.; Abbott, E. A.; Zisk, S. H.

1978-01-01

It is proposed that line-of-sight gravity measurements derived from spacecraft-tracking data can be used for quantitative subsurface density modeling by suitable orbit simulation procedures. Such an approach avoids complex dynamic reductions and is analogous to the modeling of conventional surface gravity data. This procedure utilizes the vector calculations of a given gravity model in a simplified trajectory integration program that simulates the line-of-sight gravity. Solutions from an orbit simulation inversion and a dynamic inversion on Doppler observables compare well (within 1% in mass and size), and the error sources in the simulation approximation are shown to be quite small. An application of this technique is made to lunar crater gravity anomalies by simulating the complete Bouguer correction to several large young lunar craters. It is shown that the craters all have negative Bouguer anomalies.

Initial results from the Solar Dynamic (SD) Ground Test Demonstration (GTD) project at NASA Lewis

NASA Technical Reports Server (NTRS)

Shaltens, Richard K.; Boyle, Robert V.

1995-01-01

A government/industry team designed, built, and tested a 2 kWe solar dynamic space power system in a large thermal/vacuum facility with a simulated sun at the NASA Lewis Research Center. The Lewis facility provides an accurate simulation of temperatures, high vacuum, and solar flux as encountered in low earth orbit. This paper reviews the goals and status of the Solar Dynamic (SD) Ground Test Demonstration (GTD) program and describes the initial testing, including both operational and performance data. This SD technology has the potential as a future power source for the International Space Station Alpha.

In silico FRET from simulated dye dynamics

NASA Astrophysics Data System (ADS)

Hoefling, Martin; Grubmüller, Helmut

2013-03-01

Single molecule fluorescence resonance energy transfer (smFRET) experiments probe molecular distances on the nanometer scale. In such experiments, distances are recorded from FRET transfer efficiencies via the Förster formula, E=1/(1+(). The energy transfer however also depends on the mutual orientation of the two dyes used as distance reporter. Since this information is typically inaccessible in FRET experiments, one has to rely on approximations, which reduce the accuracy of these distance measurements. A common approximation is an isotropic and uncorrelated dye orientation distribution. To assess the impact of such approximations, we present the algorithms and implementation of a computational toolkit for the simulation of smFRET on the basis of molecular dynamics (MD) trajectory ensembles. In this study, the dye orientation dynamics, which are used to determine dynamic FRET efficiencies, are extracted from MD simulations. In a subsequent step, photons and bursts are generated using a Monte Carlo algorithm. The application of the developed toolkit on a poly-proline system demonstrated good agreement between smFRET simulations and experimental results and therefore confirms our computational method. Furthermore, it enabled the identification of the structural basis of measured heterogeneity. The presented computational toolkit is written in Python, available as open-source, applicable to arbitrary systems and can easily be extended and adapted to further problems. Catalogue identifier: AENV_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AENV_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GPLv3, the bundled SIMD friendly Mersenne twister implementation [1] is provided under the SFMT-License. No. of lines in distributed program, including test data, etc.: 317880 No. of bytes in distributed program, including test data, etc.: 54774217 Distribution format: tar.gz Programming language: Python, Cython, C (ANSI C99). Computer: Any (see memory requirements). Operating system: Any OS with CPython distribution (e.g. Linux, MacOSX, Windows). Has the code been vectorised or parallelized?: Yes, in Ref. [2], 4 CPU cores were used. RAM: About 700MB per process for the simulation setup in Ref. [2]. Classification: 16.1, 16.7, 23. External routines: Calculation of Rκ2-trajectories from GROMACS [3] MD trajectories requires the GromPy Python module described in Ref. [4] or a GROMACS 4.6 installation. The md2fret program uses a standard Python interpreter (CPython) v2.6+ and < v3.0 as well as the NumPy module. The analysis examples require the Matplotlib Python module. Nature of problem: Simulation and interpretation of single molecule FRET experiments. Solution method: Combination of force-field based molecular dynamics (MD) simulating the dye dynamics and Monte Carlo sampling to obtain photon statistics of FRET kinetics. Additional comments: !!!!! The distribution file for this program is over 50 Mbytes and therefore is not delivered directly when download or Email is requested. Instead a html file giving details of how the program can be obtained is sent. !!!!! Running time: A single run in Ref. [2] takes about 10 min on a Quad Core Intel Xeon CPU W3520 2.67GHz with 6GB physical RAM References: [1] M. Saito, M. Matsumoto, SIMD-oriented fast Mersenne twister: a 128-bit pseudorandom number generator, in: A. Keller, S. Heinrich, H. Niederreiter (Eds.), Monte Carlo and Quasi-Monte Carlo Methods 2006, Springer; Berlin, Heidelberg, 2008, pp. 607-622. [2] M. Hoefling, N. Lima, D. Hänni, B. Schuler, C. A. M. Seidel, H. Grubmüller, Structural heterogeneity and quantitative FRET efficiency distributions of polyprolines through a hybrid atomistic simulation and Monte Carlo approach, PLoS ONE 6 (5) (2011) e19791. [3] D. V. D. Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark, H. J. C. Berendsen, GROMACS: fast, flexible, and free., J Comput Chem 26 (16) (2005) 1701-1718. [4] R. Pool, A. Feenstra, M. Hoefling, R. Schulz, J. C. Smith, J. Heringa, Enabling grand-canonical Monte Carlo: Extending the flexibility of gromacs through the GromPy Python interface module, Journal of Chemical Theory and Computation 33 (12) (2012) 1207-1214.

A 4-cylinder Stirling engine computer program with dynamic energy equations

NASA Technical Reports Server (NTRS)

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

1983-01-01

A computer program for simulating the steady state and transient performance of a four cylinder Stirling engine is presented. The thermodynamic model includes both continuity and energy equations and linear momentum terms (flow resistance). Each working space between the pistons is broken into seven control volumes. Drive dynamics and vehicle load effects are included. The model contains 70 state variables. Also included in the model are piston rod seal leakage effects. The computer program includes a model of a hydrogen supply system, from which hydrogen may be added to the system to accelerate the engine. Flow charts are provided.

Symplectic molecular dynamics simulations on specially designed parallel computers.

PubMed

Borstnik, Urban; Janezic, Dusanka

2005-01-01

We have developed a computer program for molecular dynamics (MD) simulation that implements the Split Integration Symplectic Method (SISM) and is designed to run on specialized parallel computers. The MD integration is performed by the SISM, which analytically treats high-frequency vibrational motion and thus enables the use of longer simulation time steps. The low-frequency motion is treated numerically on specially designed parallel computers, which decreases the computational time of each simulation time step. The combination of these approaches means that less time is required and fewer steps are needed and so enables fast MD simulations. We study the computational performance of MD simulation of molecular systems on specialized computers and provide a comparison to standard personal computers. The combination of the SISM with two specialized parallel computers is an effective way to increase the speed of MD simulations up to 16-fold over a single PC processor.

Extended Lagrangian Density Functional Tight-Binding Molecular Dynamics for Molecules and Solids

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

Aradi, Bálint; Niklasson, Anders M. N.; Frauenheim, Thomas

A computationally fast quantum mechanical molecular dynamics scheme using an extended Lagrangian density functional tight-binding formulation has been developed and implemented in the DFTB+ electronic structure program package for simulations of solids and molecular systems. The scheme combines the computational speed of self-consistent density functional tight-binding theory with the efficiency and long-term accuracy of extended Lagrangian Born–Oppenheimer molecular dynamics. Furthermore, for systems without self-consistent charge instabilities, only a single diagonalization or construction of the single-particle density matrix is required in each time step. The molecular dynamics simulation scheme can also be applied to a broad range of problems in materialsmore » science, chemistry, and biology.« less

Extended Lagrangian Density Functional Tight-Binding Molecular Dynamics for Molecules and Solids

DOE PAGES

Aradi, Bálint; Niklasson, Anders M. N.; Frauenheim, Thomas

2015-06-26

A computationally fast quantum mechanical molecular dynamics scheme using an extended Lagrangian density functional tight-binding formulation has been developed and implemented in the DFTB+ electronic structure program package for simulations of solids and molecular systems. The scheme combines the computational speed of self-consistent density functional tight-binding theory with the efficiency and long-term accuracy of extended Lagrangian Born–Oppenheimer molecular dynamics. Furthermore, for systems without self-consistent charge instabilities, only a single diagonalization or construction of the single-particle density matrix is required in each time step. The molecular dynamics simulation scheme can also be applied to a broad range of problems in materialsmore » science, chemistry, and biology.« less

Eighteenth Space Simulation Conference: Space Mission Success Through Testing

NASA Technical Reports Server (NTRS)

Stecher, Joseph L., III (Compiler)

1994-01-01

The Institute of Environmental Sciences' Eighteenth Space Simulation Conference, 'Space Mission Success Through Testing' provided participants with a forum to acquire and exchange information on the state-of-the-art in space simulation, test technology, atomic oxygen, program/system testing, dynamics testing, contamination, and materials. The papers presented at this conference and the resulting discussions carried out the conference theme 'Space Mission Success Through Testing.'

20th Space Simulation Conference: The Changing Testing Paradigm

NASA Technical Reports Server (NTRS)

Stecher, Joseph L., III (Compiler)

1998-01-01

The Institute of Environmental Sciences' Twentieth Space Simulation Conference, "The Changing Testing Paradigm" provided participants with a forum to acquire and exchange information on the state-of-the-art in space simulation, test technology, atomic oxygen, program/system testing, dynamics testing, contamination, and materials. The papers presented at this conference and the resulting discussions carried out the conference theme "The Changing Testing Paradigm."

20th Space Simulation Conference: The Changing Testing Paradigm

NASA Technical Reports Server (NTRS)

Stecher, Joseph L., III (Compiler)

1999-01-01

The Institute of Environmental Sciences and Technology's Twentieth Space Simulation Conference, "The Changing Testing Paradigm" provided participants with a forum to acquire and exchange information on the state-of-the-art in space simulation, test technology, atomic oxygen, program/system testing, dynamics testing, contamination, and materials. The papers presented at this conference and the resulting discussions carried out the conference theme "The Changing Testing Paradigm."

VMD-SS: A graphical user interface plug-in to calculate the protein secondary structure in VMD program.

PubMed

Yahyavi, Masoumeh; Falsafi-Zadeh, Sajad; Karimi, Zahra; Kalatarian, Giti; Galehdari, Hamid

2014-01-01

The investigation on the types of secondary structure (SS) of a protein is important. The evolution of secondary structures during molecular dynamics simulations is a useful parameter to analyze protein structures. Therefore, it is of interest to describe VMD-SS (a software program) for the identification of secondary structure elements and its trajectories during simulation for known structures available at the Protein Data Bank (PDB). The program helps to calculate (1) percentage SS, (2) SS occurrence in each residue, (3) percentage SS during simulation, and (4) percentage residues in all SS types during simulation. The VMD-SS plug-in was designed using TCL script and stride to calculate secondary structure features. The database is available for free at http://science.scu.ac.ir/HomePage.aspx?TabID=13755.

Stabilities and Dynamics of Protein Folding Nuclei by Molecular Dynamics Simulation

NASA Astrophysics Data System (ADS)

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

2017-07-01

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

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

Federal Register 2010, 2011, 2012, 2013, 2014

2011-06-10

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

Operational modeling system with dynamic-wave routing

USGS Publications Warehouse

Ishii, A.L.; Charlton, T.J.; Ortel, T.W.; Vonnahme, C.C.; ,

1998-01-01

A near real-time streamflow-simulation system utilizing continuous-simulation rainfall-runoff generation with dynamic-wave routing is being developed by the U.S. Geological Survey in cooperation with the Du Page County Department of Environmental Concerns for a 24-kilometer reach of Salt Creek in Du Page County, Illinois. This system is needed in order to more effectively manage the Elmhurst Quarry Flood Control Facility, an off-line stormwater diversion reservoir located along Salt Creek. Near real time simulation capabilities will enable the testing and evaluation of potential rainfall, diversion, and return-flow scenarios on water-surface elevations along Salt Creek before implementing diversions or return-flows. The climatological inputs for the continuous-simulation rainfall-runoff model, Hydrologic Simulation Program - FORTRAN (HSPF) are obtained by Internet access and from a network of radio-telemetered precipitation gages reporting to a base-station computer. The unit area runoff time series generated from HSPF are the input for the dynamic-wave routing model. Full Equations (FEQ). The Generation and Analysis of Model Simulation Scenarios (GENSCN) interface is used as a pre- and post-processor for managing input data and displaying and managing simulation results. The GENSCN interface includes a variety of graphical and analytical tools for evaluation and quick visualization of the results of operational scenario simulations and thereby makes it possible to obtain the full benefit of the fully distributed dynamic routing results.

An Introduction to Computational Physics - 2nd Edition

NASA Astrophysics Data System (ADS)

Pang, Tao

2006-01-01

Preface to first edition; Preface; Acknowledgements; 1. Introduction; 2. Approximation of a function; 3. Numerical calculus; 4. Ordinary differential equations; 5. Numerical methods for matrices; 6. Spectral analysis; 7. Partial differential equations; 8. Molecular dynamics simulations; 9. Modeling continuous systems; 10. Monte Carlo simulations; 11. Genetic algorithm and programming; 12. Numerical renormalization; References; Index.

Analysis, modeling, and simulation (AMS) testbed development and evaluation to support dynamic mobility applications (DMA) and active transportation and demand management (ATDM) programs - Pasadena calibration report : draft report.

DOT National Transportation Integrated Search

2017-03-01

The primary objective of this project is to develop multiple simulation testbeds/transportation models to evaluate the impacts of DMA connected vehicle applications and the active transportation and demand management (ATDM) strategies. The primary pu...

ms2: A molecular simulation tool for thermodynamic properties

NASA Astrophysics Data System (ADS)

Deublein, Stephan; Eckl, Bernhard; Stoll, Jürgen; Lishchuk, Sergey V.; Guevara-Carrion, Gabriela; Glass, Colin W.; Merker, Thorsten; Bernreuther, Martin; Hasse, Hans; Vrabec, Jadran

2011-11-01

This work presents the molecular simulation program ms2 that is designed for the calculation of thermodynamic properties of bulk fluids in equilibrium consisting of small electro-neutral molecules. ms2 features the two main molecular simulation techniques, molecular dynamics (MD) and Monte-Carlo. It supports the calculation of vapor-liquid equilibria of pure fluids and multi-component mixtures described by rigid molecular models on the basis of the grand equilibrium method. Furthermore, it is capable of sampling various classical ensembles and yields numerous thermodynamic properties. To evaluate the chemical potential, Widom's test molecule method and gradual insertion are implemented. Transport properties are determined by equilibrium MD simulations following the Green-Kubo formalism. ms2 is designed to meet the requirements of academia and industry, particularly achieving short response times and straightforward handling. It is written in Fortran90 and optimized for a fast execution on a broad range of computer architectures, spanning from single processor PCs over PC-clusters and vector computers to high-end parallel machines. The standard Message Passing Interface (MPI) is used for parallelization and ms2 is therefore easily portable to different computing platforms. Feature tools facilitate the interaction with the code and the interpretation of input and output files. The accuracy and reliability of ms2 has been shown for a large variety of fluids in preceding work. Program summaryProgram title:ms2 Catalogue identifier: AEJF_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEJF_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Special Licence supplied by the authors No. of lines in distributed program, including test data, etc.: 82 794 No. of bytes in distributed program, including test data, etc.: 793 705 Distribution format: tar.gz Programming language: Fortran90 Computer: The simulation tool ms2 is usable on a wide variety of platforms, from single processor machines over PC-clusters and vector computers to vector-parallel architectures. (Tested with Fortran compilers: gfortran, Intel, PathScale, Portland Group and Sun Studio.) Operating system: Unix/Linux, Windows Has the code been vectorized or parallelized?: Yes. Message Passing Interface (MPI) protocol Scalability. Excellent scalability up to 16 processors for molecular dynamics and >512 processors for Monte-Carlo simulations. RAM:ms2 runs on single processors with 512 MB RAM. The memory demand rises with increasing number of processors used per node and increasing number of molecules. Classification: 7.7, 7.9, 12 External routines: Message Passing Interface (MPI) Nature of problem: Calculation of application oriented thermodynamic properties for rigid electro-neutral molecules: vapor-liquid equilibria, thermal and caloric data as well as transport properties of pure fluids and multi-component mixtures. Solution method: Molecular dynamics, Monte-Carlo, various classical ensembles, grand equilibrium method, Green-Kubo formalism. Restrictions: No. The system size is user-defined. Typical problems addressed by ms2 can be solved by simulating systems containing typically 2000 molecules or less. Unusual features: Feature tools are available for creating input files, analyzing simulation results and visualizing molecular trajectories. Additional comments: Sample makefiles for multiple operation platforms are provided. Documentation is provided with the installation package and is available at http://www.ms-2.de. Running time: The running time of ms2 depends on the problem set, the system size and the number of processes used in the simulation. Running four processes on a "Nehalem" processor, simulations calculating VLE data take between two and twelve hours, calculating transport properties between six and 24 hours.

MONTE CARLO SIMULATIONS OF PERIODIC PULSED REACTOR WITH MOVING GEOMETRY PARTS

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

Cao, Yan; Gohar, Yousry

2015-11-01

In a periodic pulsed reactor, the reactor state varies periodically from slightly subcritical to slightly prompt supercritical for producing periodic power pulses. Such periodic state change is accomplished by a periodic movement of specific reactor parts, such as control rods or reflector sections. The analysis of such reactor is difficult to perform with the current reactor physics computer programs. Based on past experience, the utilization of the point kinetics approximations gives considerable errors in predicting the magnitude and the shape of the power pulse if the reactor has significantly different neutron life times in different zones. To accurately simulate themore » dynamics of this type of reactor, a Monte Carlo procedure using the transfer function TRCL/TR of the MCNP/MCNPX computer programs is utilized to model the movable reactor parts. In this paper, two algorithms simulating the geometry part movements during a neutron history tracking have been developed. Several test cases have been developed to evaluate these procedures. The numerical test cases have shown that the developed algorithms can be utilized to simulate the reactor dynamics with movable geometry parts.« less

The Amber Biomolecular Simulation Programs

PubMed Central

CASE, DAVID A.; CHEATHAM, THOMAS E.; DARDEN, TOM; GOHLKE, HOLGER; LUO, RAY; MERZ, KENNETH M.; ONUFRIEV, ALEXEY; SIMMERLING, CARLOS; WANG, BING; WOODS, ROBERT J.

2006-01-01

We describe the development, current features, and some directions for future development of the Amber package of computer programs. This package evolved from a program that was constructed in the late 1970s to do Assisted Model Building with Energy Refinement, and now contains a group of programs embodying a number of powerful tools of modern computational chemistry, focused on molecular dynamics and free energy calculations of proteins, nucleic acids, and carbohydrates. PMID:16200636

Neuromechanic: a computational platform for simulation and analysis of the neural control of movement

PubMed Central

Bunderson, Nathan E.; Bingham, Jeffrey T.; Sohn, M. Hongchul; Ting, Lena H.; Burkholder, Thomas J.

2015-01-01

Neuromusculoskeletal models solve the basic problem of determining how the body moves under the influence of external and internal forces. Existing biomechanical modeling programs often emphasize dynamics with the goal of finding a feed-forward neural program to replicate experimental data or of estimating force contributions or individual muscles. The computation of rigid-body dynamics, muscle forces, and activation of the muscles are often performed separately. We have developed an intrinsically forward computational platform (Neuromechanic, www.neuromechanic.com) that explicitly represents the interdependencies among rigid body dynamics, frictional contact, muscle mechanics, and neural control modules. This formulation has significant advantages for optimization and forward simulation, particularly with application to neural controllers with feedback or regulatory features. Explicit inclusion of all state dependencies allows calculation of system derivatives with respect to kinematic states as well as muscle and neural control states, thus affording a wealth of analytical tools, including linearization, stability analyses and calculation of initial conditions for forward simulations. In this review, we describe our algorithm for generating state equations and explain how they may be used in integration, linearization and stability analysis tools to provide structural insights into the neural control of movement. PMID:23027632

Neuromechanic: a computational platform for simulation and analysis of the neural control of movement.

PubMed

Bunderson, Nathan E; Bingham, Jeffrey T; Sohn, M Hongchul; Ting, Lena H; Burkholder, Thomas J

2012-10-01

Neuromusculoskeletal models solve the basic problem of determining how the body moves under the influence of external and internal forces. Existing biomechanical modeling programs often emphasize dynamics with the goal of finding a feed-forward neural program to replicate experimental data or of estimating force contributions or individual muscles. The computation of rigid-body dynamics, muscle forces, and activation of the muscles are often performed separately. We have developed an intrinsically forward computational platform (Neuromechanic, www.neuromechanic.com) that explicitly represents the interdependencies among rigid body dynamics, frictional contact, muscle mechanics, and neural control modules. This formulation has significant advantages for optimization and forward simulation, particularly with application to neural controllers with feedback or regulatory features. Explicit inclusion of all state dependencies allows calculation of system derivatives with respect to kinematic states and muscle and neural control states, thus affording a wealth of analytical tools, including linearization, stability analyses and calculation of initial conditions for forward simulations. In this review, we describe our algorithm for generating state equations and explain how they may be used in integration, linearization, and stability analysis tools to provide structural insights into the neural control of movement. Copyright © 2012 John Wiley & Sons, Ltd.

Application of the ADAMS program to deployable space truss structures

NASA Technical Reports Server (NTRS)

Calleson, R. E.

1985-01-01

The need for a computer program to perform kinematic and dynamic analyses of large truss structures while deploying from a packaged configuration in space led to the evaluation of several existing programs. ADAMS (automatic dynamic analysis of mechanical systems), a generalized program from performing the dynamic simulation of mechanical systems undergoing large displacements, is applied to two concepts of deployable space antenna units. One concept is a one cube folding unit of Martin Marietta's Box Truss Antenna and the other is a tetrahedral truss unit of a Tetrahedral Truss Antenna. Adequate evaluation of dynamic forces during member latch-up into the deployed configuration is not yet available from the present version of ADAMS since it is limited to the assembly of rigid bodies. Included is a method for estimating the maximum bending stress in a surface member at latch-up. Results include member displacement and velocity responses during extension and an example of member bending stresses at latch-up.

Temperature specification in atomistic molecular dynamics and its impact on simulation efficacy

NASA Astrophysics Data System (ADS)

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

2017-10-01

Temperature is a vital thermodynamical function for physical systems. Knowledge of system temperature permits assessment of system ergodicity, entropy, system state and stability. Rapid theoretical and computational developments in the fields of condensed matter physics, chemistry, material science, molecular biology, nanotechnology and others necessitate clarity in the temperature specification. Temperature-based materials simulations, both standalone and distributed computing, are projected to grow in prominence over diverse research fields. In this article we discuss the apparent variability of temperature modeling formalisms used currently in atomistic molecular dynamics simulations, with respect to system energetics,dynamics and structural evolution. Commercial simulation programs, which by nature are heuristic, do not openly discuss this fundamental question. We address temperature specification in the context of atomistic molecular dynamics. We define a thermostat at 400K relative to a heat bath at 300K firstly using a modified ab-initio Newtonian method, and secondly using a Monte-Carlo method. The thermostatic vacancy formation and cohesion energies, equilibrium lattice constant for FCC copper is then calculated. Finally we compare and contrast the results.

Dynamic NMR under nonstationary conditions: Theoretical model, numerical calculation, and potential of application

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

Babailov, S. P., E-mail: babajlov@niic.nsc.ru; National Research Tomsk Polytechnic University, Lenin Avenue 30, Tomsk 634050; Purtov, P. A.

An expression has been derived for the time dependence of the NMR line shape for systems with multi-site chemical exchange in the absence of spin-spin coupling, in a zero saturation limit. The dynamics of variation of the NMR line shape with time is considered in detail for the case of two-site chemical exchange. Mathematical programs have been designed for numerical simulation of the NMR spectra of chemical exchange systems. The analytical expressions obtained are useful for NMR line shape simulations for systems with photoinduced chemical exchange.

Progress Towards a Microgravity CFD Validation Study Using the ISS SPHERES-SLOSH Experiment

NASA Technical Reports Server (NTRS)

Storey, Jedediah M.; Kirk, Daniel; Marsell, Brandon (Editor); Schallhorn, Paul (Editor)

2017-01-01

Understanding, predicting, and controlling fluid slosh dynamics is critical to safety and improving performance of space missions when a significant percentage of the spacecrafts mass is a liquid. Computational fluid dynamics simulations can be used to predict the dynamics of slosh, but these programs require extensive validation. Many CFD programs have been validated by slosh experiments using various fluids in earth gravity, but prior to the ISS SPHERES-Slosh experiment1, little experimental data for long-duration, zero-gravity slosh existed. This paper presents the current status of an ongoing CFD validation study using the ISS SPHERES-Slosh experimental data.

Progress Towards a Microgravity CFD Validation Study Using the ISS SPHERES-SLOSH Experiment

NASA Technical Reports Server (NTRS)

Storey, Jed; Kirk, Daniel (Editor); Marsell, Brandon (Editor); Schallhorn, Paul (Editor)

2017-01-01

Understanding, predicting, and controlling fluid slosh dynamics is critical to safety and improving performance of space missions when a significant percentage of the spacecrafts mass is a liquid. Computational fluid dynamics simulations can be used to predict the dynamics of slosh, but these programs require extensive validation. Many CFD programs have been validated by slosh experiments using various fluids in earth gravity, but prior to the ISS SPHERES-Slosh experiment, little experimental data for long-duration, zero-gravity slosh existed. This paper presents the current status of an ongoing CFD validation study using the ISS SPHERES-Slosh experimental data.

A micromechanical analogue mixer with dynamic displacement amplification

NASA Astrophysics Data System (ADS)

Erismis, M. A.

2018-06-01

A new micromechanical device is proposed which is capable of modulation, demodulation and filtering operations. The device uses a patented 3-mass coupled micromechanical resonator which dynamically amplifies the displacement within a frequency range of interest. Modulation can be obtained by exciting different masses of the resonator with the data and the carrier signals. Demodulation can be obtained similarly by exciting the actuator with the input and carrier signals at the same time. With the help of dynamic motion amplification, filtering and signal amplification can be achieved simultaneously. A generic design approach is introduced which can be applied from kHz to MHz regime frequencies of interest. A sample mixer design for an silicon on insulator-based process is provided. A SPICE (Simulation Program with Integrated Circuit Emphasis)-based electro-mechanical co-simulation platform is also developed and the proposed mixer is simulated.

A review of the analytical simulation of aircraft crash dynamics

NASA Technical Reports Server (NTRS)

Fasanella, Edwin L.; Carden, Huey D.; Boitnott, Richard L.; Hayduk, Robert J.

1990-01-01

A large number of full scale tests of general aviation aircraft, helicopters, and one unique air-to-ground controlled impact of a transport aircraft were performed. Additionally, research was also conducted on seat dynamic performance, load-limiting seats, load limiting subfloor designs, and emergency-locator-transmitters (ELTs). Computer programs were developed to provide designers with methods for predicting accelerations, velocities, and displacements of collapsing structure and for estimating the human response to crash loads. The results of full scale aircraft and component tests were used to verify and guide the development of analytical simulation tools and to demonstrate impact load attenuating concepts. Analytical simulation of metal and composite aircraft crash dynamics are addressed. Finite element models are examined to determine their degree of corroboration by experimental data and to reveal deficiencies requiring further development.

Evolution of Flexible Multibody Dynamics for Simulation Applications Supporting Human Spaceflight

NASA Technical Reports Server (NTRS)

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

2016-01-01

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

Safety and reliability analysis in a polyvinyl chloride batch process using dynamic simulator-case study: Loss of containment incident.

PubMed

Rizal, Datu; Tani, Shinichi; Nishiyama, Kimitoshi; Suzuki, Kazuhiko

2006-10-11

In this paper, a novel methodology in batch plant safety and reliability analysis is proposed using a dynamic simulator. A batch process involving several safety objects (e.g. sensors, controller, valves, etc.) is activated during the operational stage. The performance of the safety objects is evaluated by the dynamic simulation and a fault propagation model is generated. By using the fault propagation model, an improved fault tree analysis (FTA) method using switching signal mode (SSM) is developed for estimating the probability of failures. The timely dependent failures can be considered as unavailability of safety objects that can cause the accidents in a plant. Finally, the rank of safety object is formulated as performance index (PI) and can be estimated using the importance measures. PI shows the prioritization of safety objects that should be investigated for safety improvement program in the plants. The output of this method can be used for optimal policy in safety object improvement and maintenance. The dynamic simulator was constructed using Visual Modeler (VM, the plant simulator, developed by Omega Simulation Corp., Japan). A case study is focused on the loss of containment (LOC) incident at polyvinyl chloride (PVC) batch process which is consumed the hazardous material, vinyl chloride monomer (VCM).

Adaptive Event-Triggered Control Based on Heuristic Dynamic Programming for Nonlinear Discrete-Time Systems.

PubMed

Dong, Lu; Zhong, Xiangnan; Sun, Changyin; He, Haibo

2017-07-01

This paper presents the design of a novel adaptive event-triggered control method based on the heuristic dynamic programming (HDP) technique for nonlinear discrete-time systems with unknown system dynamics. In the proposed method, the control law is only updated when the event-triggered condition is violated. Compared with the periodic updates in the traditional adaptive dynamic programming (ADP) control, the proposed method can reduce the computation and transmission cost. An actor-critic framework is used to learn the optimal event-triggered control law and the value function. Furthermore, a model network is designed to estimate the system state vector. The main contribution of this paper is to design a new trigger threshold for discrete-time systems. A detailed Lyapunov stability analysis shows that our proposed event-triggered controller can asymptotically stabilize the discrete-time systems. Finally, we test our method on two different discrete-time systems, and the simulation results are included.

TEA CO 2 Laser Simulator: A software tool to predict the output pulse characteristics of TEA CO 2 laser

NASA Astrophysics Data System (ADS)

Abdul Ghani, B.

2005-09-01

"TEA CO 2 Laser Simulator" has been designed to simulate the dynamic emission processes of the TEA CO 2 laser based on the six-temperature model. The program predicts the behavior of the laser output pulse (power, energy, pulse duration, delay time, FWHM, etc.) depending on the physical and geometrical input parameters (pressure ratio of gas mixture, reflecting area of the output mirror, media length, losses, filling and decay factors, etc.). Program summaryTitle of program: TEA_CO2 Catalogue identifier: ADVW Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADVW Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland Computer: P.IV DELL PC Setup: Atomic Energy Commission of Syria, Scientific Services Department, Mathematics and Informatics Division Operating system: MS-Windows 9x, 2000, XP Programming language: Delphi 6.0 No. of lines in distributed program, including test data, etc.: 47 315 No. of bytes in distributed program, including test data, etc.:7 681 109 Distribution format:tar.gz Classification: 15 Laser Physics Nature of the physical problem: "TEA CO 2 Laser Simulator" is a program that predicts the behavior of the laser output pulse by studying the effect of the physical and geometrical input parameters on the characteristics of the output laser pulse. The laser active medium consists of a CO 2-N 2-He gas mixture. Method of solution: Six-temperature model, for the dynamics emission of TEA CO 2 laser, has been adapted in order to predict the parameters of laser output pulses. A simulation of the laser electrical pumping was carried out using two approaches; empirical function equation (8) and differential equation (9). Typical running time: The program's running time mainly depends on both integration interval and step; for a 4 μs period of time and 0.001 μs integration step (defaults values used in the program), the running time will be about 4 seconds. Restrictions on the complexity: Using a very small integration step might leads to stop the program run due to the huge number of calculating points and to a small paging file size of the MS-Windows virtual memory. In such case, it is recommended to enlarge the paging file size to the appropriate size, or to use a bigger value of integration step.

Simulating parameters of lunar physical libration on the basis of its analytical theory

NASA Astrophysics Data System (ADS)

Petrova, N.; Zagidullin, A.; Nefediev, Yu.

2014-04-01

Results of simulating behavior of lunar physical libration parameters are presented. Some features in the speed change of impulse variables are revealed: fast periodic changes in р2 and long periodic changes in р3. A problem of searching for a dynamic explanation of this phenomenon is put. The simulation was performed on the basis of the analytical libration theory [1] in the programming environment VBA.

Computer program for a four-cylinder-Stirling-engine controls simulation

NASA Technical Reports Server (NTRS)

Daniels, C. J.; Lorenzo, C. F.

1982-01-01

A four cylinder Stirling engine, transient engine simulation computer program is presented. The program is intended for controls analysis. The associated engine model was simplified to shorten computer calculation time. The model includes engine mechanical drive dynamics and vehicle load effects. The computer program also includes subroutines that allow: (1) acceleration of the engine by addition of hydrogen to the system, and (2) braking of the engine by short circuiting of the working spaces. Subroutines to calculate degraded engine performance (e.g., due to piston ring and piston rod leakage) are provided. Input data required to run the program are described and flow charts are provided. The program is modular to allow easy modification of individual routines. Examples of steady state and transient results are presented.

The Development of Dynamic Human Reliability Analysis Simulations for Inclusion in Risk Informed Safety Margin Characterization Frameworks

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

Jeffrey C. Joe; Diego Mandelli; Ronald L. Boring

2015-07-01

The United States Department of Energy is sponsoring the Light Water Reactor Sustainability program, which has the overall objective of supporting the near-term and the extended operation of commercial nuclear power plants. One key research and development (R&D) area in this program is the Risk-Informed Safety Margin Characterization pathway, which combines probabilistic risk simulation with thermohydraulic simulation codes to define and manage safety margins. The R&D efforts to date, however, have not included robust simulations of human operators, and how the reliability of human performance or lack thereof (i.e., human errors) can affect risk-margins and plant performance. This paper describesmore » current and planned research efforts to address the absence of robust human reliability simulations and thereby increase the fidelity of simulated accident scenarios.« less

MHSS: a material handling system simulator

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

Pomernacki, L.; Hollstien, R.B.

1976-04-07

A Material Handling System Simulator (MHSS) program is described that provides specialized functional blocks for modeling and simulation of nuclear material handling systems. Models of nuclear fuel fabrication plants may be built using functional blocks that simulate material receiving, storage, transport, inventory, processing, and shipping operations as well as the control and reporting tasks of operators or on-line computers. Blocks are also provided that allow the user to observe and gather statistical information on the dynamic behavior of simulated plants over single or replicated runs. Although it is currently being developed for the nuclear materials handling application, MHSS can bemore » adapted to other industries in which material accountability is important. In this paper, emphasis is on the simulation methodology of the MHSS program with application to the nuclear material safeguards problem. (auth)« less

Extended frequency turbofan model

NASA Technical Reports Server (NTRS)

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

1980-01-01

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

Dynamic resource allocation in a hierarchical multiprocessor system: A preliminary study

NASA Technical Reports Server (NTRS)

Ngai, Tin-Fook

1986-01-01

An integrated system approach to dynamic resource allocation is proposed. Some of the problems in dynamic resource allocation and the relationship of these problems to system structures are examined. A general dynamic resource allocation scheme is presented. A hierarchial system architecture which dynamically maps between processor structure and programs at multiple levels of instantiations is described. Simulation experiments were conducted to study dynamic resource allocation on the proposed system. Preliminary evaluation based on simple dynamic resource allocation algorithms indicates that with the proposed system approach, the complexity of dynamic resource management could be significantly reduced while achieving reasonable effective dynamic resource allocation.

Application of Piloted Simulation to High-Angle-of-Attack Flight-Dynamics Research for Fighter Aircraft

NASA Technical Reports Server (NTRS)

Ogburn, Marilyn E.; Foster, John V.; Hoffler, Keith D.

2005-01-01

This paper reviews the use of piloted simulation at Langley Research Center as part of the NASA High-Angle-of-Attack Technology Program (HATP), which was created to provide concepts and methods for the design of advanced fighter aircraft. A major research activity within this program is the development of the design processes required to take advantage of the benefits of advanced control concepts for high-angle-of-attack agility. Fundamental methodologies associated with the effective use of piloted simulation for this research are described, particularly those relating to the test techniques, validation of the test results, and design guideline/criteria development.

Development of the reentry flight dynamics simulator for evaluation of space shuttle orbiter entry systems

NASA Technical Reports Server (NTRS)

Rowell, L. F.; Powell, R. W.; Stone, H. W., Jr.

1980-01-01

A nonlinear, six degree of freedom, digital computer simulation of a vehicle which has constant mass properties and whose attitudes are controlled by both aerodynamic surfaces and reaction control system thrusters was developed. A rotating, oblate Earth model was used to describe the gravitational forces which affect long duration Earth entry trajectories. The program is executed in a nonreal time mode or connected to a simulation cockpit to conduct piloted and autopilot studies. The program guidance and control software used by the space shuttle orbiter for its descent from approximately 121.9 km to touchdown on the runway.

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

NASA Technical Reports Server (NTRS)

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

2012-01-01

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

Numerical simulation of water hammer in low pressurized pipe: comparison of SimHydraulics and Lax-Wendroff method with experiment

NASA Astrophysics Data System (ADS)

Himr, D.

2013-04-01

Article describes simulation of unsteady flow during water hammer with two programs, which use different numerical approaches to solve ordinary one dimensional differential equations describing the dynamics of hydraulic elements and pipes. First one is Matlab-Simulink-SimHydraulics, which is a commercial software developed to solve the dynamics of general hydraulic systems. It defines them with block elements. The other software is called HYDRA and it is based on the Lax-Wendrff numerical method, which serves as a tool to solve the momentum and continuity equations. This program was developed in Matlab by Brno University of Technology. Experimental measurements were performed on a simple test rig, which consists of an elastic pipe with strong damping connecting two reservoirs. Water hammer is induced with fast closing the valve. Physical properties of liquid and pipe elasticity parameters were considered in both simulations, which are in very good agreement and differences in comparison with experimental data are minimal.

A Symbolic and Graphical Computer Representation of Dynamical Systems

NASA Astrophysics Data System (ADS)

Gould, Laurence I.

2005-04-01

AUTONO is a Macsyma/Maxima program, designed at the University of Hartford, for solving autonomous systems of differential equations as well as for relating Lagrangians and Hamiltonians to their associated dynamical equations. AUTONO can be used in a number of fields to decipher a variety of complex dynamical systems with ease, producing their Lagrangian and Hamiltonian equations in seconds. These equations can then be incorporated into VisSim, a modeling and simulation program, which yields graphical representations of motion in a given system through easily chosen input parameters. The program, along with the VisSim differential-equations graphical package, allows for resolution and easy understanding of complex problems in a relatively short time; thus enabling quicker and more advanced computing of dynamical systems on any number of platforms---from a network of sensors on a space probe, to the behavior of neural networks, to the effects of an electromagnetic field on components in a dynamical system. A flowchart of AUTONO, along with some simple applications and VisSim output, will be shown.

Ground test program for a full-size solar dynamic heat receiver

NASA Technical Reports Server (NTRS)

Sedgwick, L. M.; Kaufmann, K. J.; Mclallin, K. L.; Kerslake, T. W.

1991-01-01

Test hardware, facilities, and procedures were developed to conduct ground testing of a full-size, solar dynamic heat receiver in a partially simulated, low earth orbit environment. The heat receiver was designed to supply 102 kW of thermal energy to a helium and xenon gas mixture continuously over a 94 minute orbit, including up to 36 minutes of eclipse. The purpose of the test program was to quantify the receiver thermodynamic performance, its operating temperatures, and thermal response to changes in environmental and power module interface boundary conditions. The heat receiver was tested in a vacuum chamber using liquid nitrogen cold shrouds and an aperture cold plate. Special test equipment was designed to provide the required ranges in interface boundary conditions that typify those expected or required for operation as part of the solar dynamic power module on the Space Station Freedom. The support hardware includes an infrared quartz lamp heater with 30 independently controllable zones and a closed-Brayton cycle engine simulator to circulate and condition the helium-xenon gas mixture. The test article, test support hardware, facilities, and instrumentation developed to conduct the ground test program are all described.

Ground test program for a full-size solar dynamic heat receiver

NASA Technical Reports Server (NTRS)

Sedgwick, L. M.; Kaufmann, K. J.; Mclallin, K. L.; Kerslake, T. W.

1991-01-01

Test hardware, facilities, and procedures were developed to conduct ground testing of a full size, solar dynamic heat receiver in a partially simulated, low Earth orbit environment. The heat receiver was designed to supply 102 kW of thermal energy to a helium and xenon gas mixture continuously over a 94 minute orbit, including up to 36 minutes of eclipse. The purpose of the test program was to quantify the receiver thermodynamic performance, its operating temperatures, and thermal response to changes in environmental and power module interface boundary conditions. The heat receiver was tested in a vacuum chamber using liquid nitrogen cold shrouds and an aperture cold plate. Special test equipment were designed to provide the required ranges in interface boundary conditions that typify those expected or required for operation as part of the solar dynamic power module on the Space Station Freedom. The support hardware includes an infrared quartz lamp heater with 30 independently controllable zones and a closed Brayton cycle engine simulator to circulate and condition the helium xenon gas mixture. The test article, test support hardware, facilities, and instrumentation developed to conduct the ground test program are all described.

Ground test program for a full-size solar dynamic heat receiver

NASA Astrophysics Data System (ADS)

Sedgwick, L. M.; Kaufmann, K. J.; McLallin, K. L.; Kerslake, T. W.

Test hardware, facilities, and procedures were developed to conduct ground testing of a full-size, solar dynamic heat receiver in a partially simulated, low earth orbit environment. The heat receiver was designed to supply 102 kW of thermal energy to a helium and xenon gas mixture continuously over a 94 minute orbit, including up to 36 minutes of eclipse. The purpose of the test program was to quantify the receiver thermodynamic performance, its operating temperatures, and thermal response to changes in environmental and power module interface boundary conditions. The heat receiver was tested in a vacuum chamber using liquid nitrogen cold shrouds and an aperture cold plate. Special test equipment was designed to provide the required ranges in interface boundary conditions that typify those expected or required for operation as part of the solar dynamic power module on the Space Station Freedom. The support hardware includes an infrared quartz lamp heater with 30 independently controllable zones and a closed-Brayton cycle engine simulator to circulate and condition the helium-xenon gas mixture. The test article, test support hardware, facilities, and instrumentation developed to conduct the ground test program are all described.

A real time Pegasus propulsion system model for VSTOL piloted simulation evaluation

NASA Technical Reports Server (NTRS)

Mihaloew, J. R.; Roth, S. P.; Creekmore, R.

1981-01-01

A real time propulsion system modeling technique suitable for use in man-in-the-loop simulator studies was developd. This technique provides the system accuracy, stability, and transient response required for integrated aircraft and propulsion control system studies. A Pegasus-Harrier propulsion system was selected as a baseline for developing mathematical modeling and simulation techniques for VSTOL. Initially, static and dynamic propulsion system characteristics were modeled in detail to form a nonlinear aerothermodynamic digital computer simulation of a Pegasus engine. From this high fidelity simulation, a real time propulsion model was formulated by applying a piece-wise linear state variable methodology. A hydromechanical and water injection control system was also simulated. The real time dynamic model includes the detail and flexibility required for the evaluation of critical control parameters and propulsion component limits over a limited flight envelope. The model was programmed for interfacing with a Harrier aircraft simulation. Typical propulsion system simulation results are presented.

Real-time scene and signature generation for ladar and imaging sensors

NASA Astrophysics Data System (ADS)

Swierkowski, Leszek; Christie, Chad L.; Antanovskii, Leonid; Gouthas, Efthimios

2014-05-01

This paper describes development of two key functionalities within the VIRSuite scene simulation program, broadening its scene generation capabilities and increasing accuracy of thermal signatures. Firstly, a new LADAR scene generation module has been designed. It is capable of simulating range imagery for Geiger mode LADAR, in addition to the already existing functionality for linear mode systems. Furthermore, a new 3D heat diffusion solver has been developed within the VIRSuite signature prediction module. It is capable of calculating the temperature distribution in complex three-dimensional objects for enhanced dynamic prediction of thermal signatures. With these enhancements, VIRSuite is now a robust tool for conducting dynamic simulation for missiles with multi-mode seekers.

The YAV-8B simulation and modeling. Volume 2: Program listing

NASA Technical Reports Server (NTRS)

1983-01-01

Detailed mathematical models of varying complexity representative of the YAV-8B aircraft are defined and documented. These models are used in parameter estimation and in linear analysis computer programs while investigating YAV-8B aircraft handling qualities. Both a six degree of freedom nonlinear model and a linearized three degree of freedom longitudinal and lateral directional model were developed. The nonlinear model is based on the mathematical model used on the MCAIR YAV-8B manned flight simulator. This simulator model has undergone periodic updating based on the results of approximately 360 YAV-8B flights and 8000 hours of wind tunnel testing. Qualified YAV-8B flight test pilots have commented that the handling qualities characteristics of the simulator are quite representative of the real aircraft. These comments are validated herein by comparing data from both static and dynamic flight test maneuvers to the same obtained using the nonlinear program.

Policy analysis of the budget used in training program for reducing lower back pain among heavy equipment operators in the construction industry: System dynamics approach

NASA Astrophysics Data System (ADS)

Vitharana, V. H. P.; Chinda, T.

2018-04-01

Lower back pain (LBP), prevalence is high among the heavy equipment operators leading to high compensation cost in the construction industry. It is found that proper training program assists in reducing chances of having LBP. This study, therefore aims to examine different safety related budget available to support LBP related training program for different age group workers, utilizing system dynamics modeling approach. The simulation results show that at least 2.5% of the total budget must be allocated in the safety and health budget to reduce the chances of having LBP cases.

Estimation of dynamic load of mercury in a river with BASINS-HSPF model

Treesearch

Ying Ouyang; John Higman; Jeff Hatten

2012-01-01

Purpose Mercury (Hg) is a naturally occurring element and a pervasive toxic pollutant. This study investigated the dynamic loads of Hg from the Cedar-Ortega Rivers watershed into the Lower St. Johns River (LSJR), Florida, USA, using the better assessment science integrating point and nonpoint sources (BASINS)-hydrologic simulation program - FORTRAN (HSPF) model....

A Simple Simulator to Teach Enzyme Kinetics Dynamics. Application in a Problem-Solving Exercise

ERIC Educational Resources Information Center

Torres, Néstor; Santos, Guido

2017-01-01

Enzyme kinetics is an essential part of biochemistry programs, which have been gaining importance in recent years for their applications in biotechnology and biomedicine. The teaching and learning of these issues has been traditionally hampered by difficulties that stem mainly from the dynamic and mathematical nature of the topic and the…

Homogeneous nucleation in supersaturated vapors of methane, ethane, and carbon dioxide predicted by brute force molecular dynamics.

PubMed

Horsch, Martin; Vrabec, Jadran; Bernreuther, Martin; Grottel, Sebastian; Reina, Guido; Wix, Andrea; Schaber, Karlheinz; Hasse, Hans

2008-04-28

Molecular dynamics (MD) simulation is applied to the condensation process of supersaturated vapors of methane, ethane, and carbon dioxide. Simulations of systems with up to a 10(6) particles were conducted with a massively parallel MD program. This leads to reliable statistics and makes nucleation rates down to the order of 10(30) m(-3) s(-1) accessible to the direct simulation approach. Simulation results are compared to the classical nucleation theory (CNT) as well as the modification of Laaksonen, Ford, and Kulmala (LFK) which introduces a size dependence of the specific surface energy. CNT describes the nucleation of ethane and carbon dioxide excellently over the entire studied temperature range, whereas LFK provides a better approach to methane at low temperatures.

G189A analytical simulation of the RITE Integrated Waste Management-Water System

NASA Technical Reports Server (NTRS)

Coggi, J. V.; Clonts, S. E.

1974-01-01

This paper discusses the computer simulation of the Integrated Waste Management-Water System Using Radioisotopes for Thermal Energy (RITE) and applications of the simulation. Variations in the system temperature and flows due to particular operating conditions and variations in equipment heating loads imposed on the system were investigated with the computer program. The results were assessed from the standpoint of the computed dynamic characteristics of the system and the potential applications of the simulation to system development and vehicle integration.

21st Space Simulation Conference: The Future of Space Simulation Testing in the 21st Century

NASA Technical Reports Server (NTRS)

Stecher, Joseph L., III (Compiler)

2000-01-01

The Institute of Environmental Sciences and Technology's Twenty-first Space Simulation Conference, "The Future of Space Testing in the 21st Century" provided participants with a forum to acquire and exchange information on the state-of-the-art in space simulation, test technology, atomic oxygen, programs/system testing, dynamics testing, contamination, and materials. The papers presented at this conference and the resulting discussions carried out the conference theme "The Future of Space Testing in the 21st Century."

A View on Future Building System Modeling and Simulation

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

Wetter, Michael

This chapter presents what a future environment for building system modeling and simulation may look like. As buildings continue to require increased performance and better comfort, their energy and control systems are becoming more integrated and complex. We therefore focus in this chapter on the modeling, simulation and analysis of building energy and control systems. Such systems can be classified as heterogeneous systems because they involve multiple domains, such as thermodynamics, fluid dynamics, heat and mass transfer, electrical systems, control systems and communication systems. Also, they typically involve multiple temporal and spatial scales, and their evolution can be described bymore » coupled differential equations, discrete equations and events. Modeling and simulating such systems requires a higher level of abstraction and modularisation to manage the increased complexity compared to what is used in today's building simulation programs. Therefore, the trend towards more integrated building systems is likely to be a driving force for changing the status quo of today's building simulation programs. Thischapter discusses evolving modeling requirements and outlines a path toward a future environment for modeling and simulation of heterogeneous building systems.A range of topics that would require many additional pages of discussion has been omitted. Examples include computational fluid dynamics for air and particle flow in and around buildings, people movement, daylight simulation, uncertainty propagation and optimisation methods for building design and controls. For different discussions and perspectives on the future of building modeling and simulation, we refer to Sahlin (2000), Augenbroe (2001) and Malkawi and Augenbroe (2004).« less

Large eddy simulations of time-dependent and buoyancy-driven channel flows

NASA Technical Reports Server (NTRS)

Cabot, William H.

1993-01-01

The primary goal of this work has been to assess the performance of the dynamic SGS model in the large eddy simulation (LES) of channel flows in a variety of situations, viz., in temporal development of channel flow turned by a transverse pressure gradient and especially in buoyancy-driven turbulent flows such as Rayleigh-Benard and internally heated channel convection. For buoyancy-driven flows, there are additional buoyant terms that are possible in the base models, and one objective has been to determine if the dynamic SGS model results are sensitive to such terms. The ultimate goal is to determine the minimal base model needed in the dynamic SGS model to provide accurate results in flows with more complicated physical features. In addition, a program of direct numerical simulation (DNS) of fully compressible channel convection has been undertaken to determine stratification and compressibility effects. These simulations are intended to provide a comparative base for performing the LES of compressible (or highly stratified, pseudo-compressible) convection at high Reynolds number in the future.

Full-size solar dynamic heat receiver thermal-vacuum tests

NASA Technical Reports Server (NTRS)

Sedgwick, L. M.; Kaufmann, K. J.; Mclallin, K. L.; Kerslake, Thomas W.

1991-01-01

The testing of a full-size, 120 kW, solar dynamic heat receiver utilizing high-temperature thermal energy storage is described. The purpose of the test program was to quantify receiver thermodynamic performance, operating temperatures, and thermal response to changes in environmental and power module interface boundary conditions. The heat receiver was tested in a vacuum chamber with liquid nitrogen cold shrouds and an aperture cold plate to partly simulate a low-Earth-orbit environment. The cavity of the receiver was heated by an infrared quartz lamp heater with 30 independently controllable zones to allow axially and circumferentially varied flux distributions. A closed-Brayton cycle engine simulator conditioned a helium-xenon gas mixture to specific interface conditions to simulate the various operational modes of the solar dynamic power module on the Space Station Freedom. Inlet gas temperature, pressure, and flow rate were independently varied. A total of 58 simulated orbital cycles, each 94 minutes in duration, was completed during the test conduct period.

Full-size solar dynamic heat receiver thermal-vacuum tests

NASA Technical Reports Server (NTRS)

Sedgwick, L. M.; Kaufmann, K. J.; Mclallin, K. L.; Kerslake, T. W.

1991-01-01

The testing of a full-size, 102 kW, solar dynamic heat receiver utilizing high-temperature thermal energy storage is described. The purpose of the test program was to quantify receiver thermodynamic performance, operating temperatures, and thermal response to changes in environmental and power module interface boundary conditions. The heat receiver was tested in a vacuum chamber with liquid nitrogen cold shrouds and an aperture cold plate to partly simulate a low-Earth-orbit environment. The cavity of the receiver was heated by an infrared quartz lamp heater with 30 independently controllable zones to allow axially and circumferentially varied flux distributions. A closed-Brayton cycle engine simulator conditioned a helium-xenon gas mixture to specific interface conditions to simulate the various operational modes of the solar dynamic power module on the Space Station Freedom. Inlet gas temperature, pressure, and flow rate were independently varied. A total of 58 simulated orbital cycles, each 94 minutes in duration, was completed during the test period.

Full-size solar dynamic heat receiver thermal-vacuum tests

NASA Astrophysics Data System (ADS)

Sedgwick, L. M.; Kaufmann, K. J.; McLallin, K. L.; Kerslake, T. W.

The testing of a full-size, 102 kW, solar dynamic heat receiver utilizing high-temperature thermal energy storage is described. The purpose of the test program was to quantify receiver thermodynamic performance, operating temperatures, and thermal response to changes in environmental and power module interface boundary conditions. The heat receiver was tested in a vacuum chamber with liquid nitrogen cold shrouds and an aperture cold plate to partly simulate a low-Earth-orbit environment. The cavity of the receiver was heated by an infrared quartz lamp heater with 30 independently controllable zones to allow axially and circumferentially varied flux distributions. A closed-Brayton cycle engine simulator conditioned a helium-xenon gas mixture to specific interface conditions to simulate the various operational modes of the solar dynamic power module on the Space Station Freedom. Inlet gas temperature, pressure, and flow rate were independently varied. A total of 58 simulated orbital cycles, each 94 minutes in duration, was completed during the test period.

Optimizing legacy molecular dynamics software with directive-based offload

NASA Astrophysics Data System (ADS)

Michael Brown, W.; Carrillo, Jan-Michael Y.; Gavhane, Nitin; Thakkar, Foram M.; Plimpton, Steven J.

2015-10-01

Directive-based programming models are one solution for exploiting many-core coprocessors to increase simulation rates in molecular dynamics. They offer the potential to reduce code complexity with offload models that can selectively target computations to run on the CPU, the coprocessor, or both. In this paper, we describe modifications to the LAMMPS molecular dynamics code to enable concurrent calculations on a CPU and coprocessor. We demonstrate that standard molecular dynamics algorithms can run efficiently on both the CPU and an x86-based coprocessor using the same subroutines. As a consequence, we demonstrate that code optimizations for the coprocessor also result in speedups on the CPU; in extreme cases up to 4.7X. We provide results for LAMMPS benchmarks and for production molecular dynamics simulations using the Stampede hybrid supercomputer with both Intel® Xeon Phi™ coprocessors and NVIDIA GPUs. The optimizations presented have increased simulation rates by over 2X for organic molecules and over 7X for liquid crystals on Stampede. The optimizations are available as part of the "Intel package" supplied with LAMMPS.

DynamO: a free O(N) general event-driven molecular dynamics simulator.

PubMed

Bannerman, M N; Sargant, R; Lue, L

2011-11-30

Molecular dynamics algorithms for systems of particles interacting through discrete or "hard" potentials are fundamentally different to the methods for continuous or "soft" potential systems. Although many software packages have been developed for continuous potential systems, software for discrete potential systems based on event-driven algorithms are relatively scarce and specialized. We present DynamO, a general event-driven simulation package, which displays the optimal O(N) asymptotic scaling of the computational cost with the number of particles N, rather than the O(N) scaling found in most standard algorithms. DynamO provides reference implementations of the best available event-driven algorithms. These techniques allow the rapid simulation of both complex and large (>10(6) particles) systems for long times. The performance of the program is benchmarked for elastic hard sphere systems, homogeneous cooling and sheared inelastic hard spheres, and equilibrium Lennard-Jones fluids. This software and its documentation are distributed under the GNU General Public license and can be freely downloaded from http://marcusbannerman.co.uk/dynamo. Copyright © 2011 Wiley Periodicals, Inc.

High Fidelity, “Faster than Real-Time” Simulator for Predicting Power System Dynamic Behavior - Final Technical Report

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

Flueck, Alex

The “High Fidelity, Faster than Real­Time Simulator for Predicting Power System Dynamic Behavior” was designed and developed by Illinois Institute of Technology with critical contributions from Electrocon International, Argonne National Laboratory, Alstom Grid and McCoy Energy. Also essential to the project were our two utility partners: Commonwealth Edison and AltaLink. The project was a success due to several major breakthroughs in the area of large­scale power system dynamics simulation, including (1) a validated faster than real­ time simulation of both stable and unstable transient dynamics in a large­scale positive sequence transmission grid model, (2) a three­phase unbalanced simulation platform formore » modeling new grid devices, such as independently controlled single­phase static var compensators (SVCs), (3) the world’s first high fidelity three­phase unbalanced dynamics and protection simulator based on Electrocon’s CAPE program, and (4) a first­of­its­ kind implementation of a single­phase induction motor model with stall capability. The simulator results will aid power grid operators in their true time of need, when there is a significant risk of cascading outages. The simulator will accelerate performance and enhance accuracy of dynamics simulations, enabling operators to maintain reliability and steer clear of blackouts. In the long­term, the simulator will form the backbone of the newly conceived hybrid real­time protection and control architecture that will coordinate local controls, wide­area measurements, wide­area controls and advanced real­time prediction capabilities. The nation’s citizens will benefit in several ways, including (1) less down time from power outages due to the faster­than­real­time simulator’s predictive capability, (2) higher levels of reliability due to the detailed dynamics plus protection simulation capability, and (3) more resiliency due to the three­ phase unbalanced simulator’s ability to model three­phase and single­ phase networks and devices.« less

A description of the thruster attitude control simulation and its application to the HEAO-C study

NASA Technical Reports Server (NTRS)

Brandon, L. B.

1971-01-01

During the design and evaluation of a reaction control system (RCS), it is desirable to have a digital computer program simulating vehicle dynamics, disturbance torques, control torques, and RCS logic. The thruster attitude control simulation (TACS) is just such a computer program. The TACS is a relatively sophisticated digital computer program that includes all the major parameters involved in the attitude control of a vehicle using an RCS for control. It includes the effects of gravity gradient torques and HEAO-C aerodynamic torques so that realistic runs can be made in the areas of fuel consumption and engine actuation rates. Also, the program is general enough that any engine configuration and logic scheme can be implemented in a reasonable amount of time. The results of the application of the TACS in the HEAO-C study are included.

Structural dynamics verification facility study

NASA Technical Reports Server (NTRS)

Kiraly, L. J.; Hirchbein, M. S.; Mcaleese, J. M.; Fleming, D. P.

1981-01-01

The need for a structural dynamics verification facility to support structures programs was studied. Most of the industry operated facilities are used for highly focused research, component development, and problem solving, and are not used for the generic understanding of the coupled dynamic response of major engine subsystems. Capabilities for the proposed facility include: the ability to both excite and measure coupled structural dynamic response of elastic blades on elastic shafting, the mechanical simulation of various dynamical loadings representative of those seen in operating engines, and the measurement of engine dynamic deflections and interface forces caused by alternative engine mounting configurations and compliances.

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

Hale, Richard Edward; Cetiner, Sacit M.; Fugate, David L.

The Small Modular Reactor (SMR) Dynamic System Modeling Tool project is in the third year of development. The project is designed to support collaborative modeling and study of various advanced SMR (non-light water cooled) concepts, including the use of multiple coupled reactors at a single site. The objective of the project is to provide a common simulation environment and baseline modeling resources to facilitate rapid development of dynamic advanced reactor SMR models, ensure consistency among research products within the Instrumentation, Controls, and Human-Machine Interface (ICHMI) technical area, and leverage cross-cutting capabilities while minimizing duplication of effort. The combined simulation environmentmore » and suite of models are identified as the Modular Dynamic SIMulation (MoDSIM) tool. The critical elements of this effort include (1) defining a standardized, common simulation environment that can be applied throughout the program, (2) developing a library of baseline component modules that can be assembled into full plant models using existing geometry and thermal-hydraulic data, (3) defining modeling conventions for interconnecting component models, and (4) establishing user interfaces and support tools to facilitate simulation development (i.e., configuration and parameterization), execution, and results display and capture.« less

NASA Aeronautics: Research and Technology Program Highlights

NASA Technical Reports Server (NTRS)

1990-01-01

This report contains numerous color illustrations to describe the NASA programs in aeronautics. The basic ideas involved are explained in brief paragraphs. The seven chapters deal with Subsonic aircraft, High-speed transport, High-performance military aircraft, Hypersonic/Transatmospheric vehicles, Critical disciplines, National facilities and Organizations & installations. Some individual aircraft discussed are : the SR-71 aircraft, aerospace planes, the high-speed civil transport (HSCT), the X-29 forward-swept wing research aircraft, and the X-31 aircraft. Critical disciplines discussed are numerical aerodynamic simulation, computational fluid dynamics, computational structural dynamics and new experimental testing techniques.

Progress Toward a Format Standard for Flight Dynamics Models

NASA Technical Reports Server (NTRS)

Jackson, E. Bruce; Hildreth, Bruce L.

2006-01-01

In the beginning, there was FORTRAN, and it was... not so good. But it was universal, and all flight simulator equations of motion were coded with it. Then came ACSL, C, Ada, C++, C#, Java, FORTRAN-90, Matlab/Simulink, and a number of other programming languages. Since the halcyon punch card days of 1968, models of aircraft flight dynamics have proliferated in training devices, desktop engineering and development computers, and control design textbooks. With the rise of industry teaming and increased reliance on simulation for procurement decisions, aircraft and missile simulation models are created, updated, and exchanged with increasing frequency. However, there is no real lingua franca to facilitate the exchange of models from one simulation user to another. The current state-of-the-art is such that several staff-months if not staff-years are required to 'rehost' each release of a flight dynamics model from one simulation environment to another one. If a standard data package or exchange format were to be universally adopted, the cost and time of sharing and updating aerodynamics, control laws, mass and inertia, and other flight dynamic components of the equations of motion of an aircraft or spacecraft simulation could be drastically reduced. A 2002 paper estimated over $ 6 million in savings could be realized for one military aircraft type alone. This paper describes the efforts of the American Institute of Aeronautics and Astronautics (AIAA) to develop a standard flight dynamic model exchange standard based on XML and HDF-5 data formats.

NASA/ASEE Summer Faculty Fellowship Program, 1990, Volume 1

NASA Technical Reports Server (NTRS)

Bannerot, Richard B. (Editor); Goldstein, Stanley H. (Editor)

1990-01-01

The 1990 Johnson Space Center (JSC) NASA/American Society for Engineering Education (ASEE) Summer Faculty Fellowship Program was conducted by the University of Houston-University Park and JSC. A compilation of the final reports on the research projects are presented. The topics covered include: the Space Station; the Space Shuttle; exobiology; cell biology; culture techniques; control systems design; laser induced fluorescence; spacecraft reliability analysis; reduced gravity; biotechnology; microgravity applications; regenerative life support systems; imaging techniques; cardiovascular system; physiological effects; extravehicular mobility units; mathematical models; bioreactors; computerized simulation; microgravity simulation; and dynamic structural analysis.

NAS (Numerical Aerodynamic Simulation Program) technical summaries, March 1989 - February 1990

NASA Technical Reports Server (NTRS)

1990-01-01

Given here are selected scientific results from the Numerical Aerodynamic Simulation (NAS) Program's third year of operation. During this year, the scientific community was given access to a Cray-2 and a Cray Y-MP supercomputer. Topics covered include flow field analysis of fighter wing configurations, large-scale ocean modeling, the Space Shuttle flow field, advanced computational fluid dynamics (CFD) codes for rotary-wing airloads and performance prediction, turbulence modeling of separated flows, airloads and acoustics of rotorcraft, vortex-induced nonlinearities on submarines, and standing oblique detonation waves.

Space life support engineering program

NASA Technical Reports Server (NTRS)

Seagrave, Richard C.

1992-01-01

A comprehensive study to develop software to simulate the dynamic operation of water reclamation systems in long-term closed-loop life support systems is being carried out as part of an overall program for the design of systems for a moon station or a Mars voyage. This project is being done in parallel with a similar effort in the Department of Chemistry to develop durable accurate low-cost sensors for monitoring of trace chemical and biological species in recycled water supplies. Aspen-Plus software is being used on a group of high-performance work stations to develop the steady state descriptions for a number of existing technologies. Following completion, a dynamic simulation package will be developed for determining the response of such systems to changes in the metabolic needs of the crew and to upsets in system hardware performance.

Experimental evaluation of model predictive control and inverse dynamics control for spacecraft proximity and docking maneuvers

NASA Astrophysics Data System (ADS)

Virgili-Llop, Josep; Zagaris, Costantinos; Park, Hyeongjun; Zappulla, Richard; Romano, Marcello

2018-03-01

An experimental campaign has been conducted to evaluate the performance of two different guidance and control algorithms on a multi-constrained docking maneuver. The evaluated algorithms are model predictive control (MPC) and inverse dynamics in the virtual domain (IDVD). A linear-quadratic approach with a quadratic programming solver is used for the MPC approach. A nonconvex optimization problem results from the IDVD approach, and a nonlinear programming solver is used. The docking scenario is constrained by the presence of a keep-out zone, an entry cone, and by the chaser's maximum actuation level. The performance metrics for the experiments and numerical simulations include the required control effort and time to dock. The experiments have been conducted in a ground-based air-bearing test bed, using spacecraft simulators that float over a granite table.

Simulating the dynamic interaction of a robotic arm and the Space Shuttle remote manipulator system. M.S. Thesis - George Washington Univ., Dec. 1994

NASA Technical Reports Server (NTRS)

Garrahan, Steven L.; Tolson, Robert H.; Williams, Robert L., II

1995-01-01

Industrial robots are usually attached to a rigid base. Placing the robot on a compliant base introduces dynamic coupling between the two systems. The Vehicle Emulation System (VES) is a six DOF platform that is capable of modeling this interaction. The VES employs a force-torque sensor as the interface between robot and base. A computer simulation of the VES is presented. Each of the hardware and software components is described and Simulink is used as the programming environment. The simulation performance is compared with experimental results to validate accuracy. A second simulation which models the dynamic interaction of a robot and a flexible base acts as a comparison to the simulated motion of the VES. Results are presented that compare the simulated VES motion with the motion of the VES hardware using the same admittance model. The two computer simulations are compared to determine how well the VES is expected to emulate the desired motion. Simulation results are given for robots mounted to the end effector of the Space Shuttle Remote Manipulator System (SRMS). It is shown that for fast motions of the two robots studied, the SRMS experiences disturbances on the order of centimeters. Larger disturbances are possible if different manipulators are used.

Using Dynamic Interface Modeling and Simulation to Develop a Launch and Recovery Flight Simulation for a UH-60A Blackhawk

NASA Technical Reports Server (NTRS)

Sweeney, Christopher; Bunnell, John; Chung, William; Giovannetti, Dean; Mikula, Julie; Nicholson, Bob; Roscoe, Mike

2001-01-01

Joint Shipboard Helicopter Integration Process (JSHIP) is a Joint Test and Evaluation (JT&E) program sponsored by the Office of the Secretary of Defense (OSD). Under the JSHDP program is a simulation effort referred to as the Dynamic Interface Modeling and Simulation System (DIMSS). The purpose of DIMSS is to develop and test the processes and mechanisms that facilitate ship-helicopter interface testing via man-in-the-loop ground-based flight simulators. Specifically, the DIMSS charter is to develop an accredited process for using a flight simulator to determine the wind-over-the-deck (WOD) launch and recovery flight envelope for the UH-60A ship/helicopter combination. DIMSS is a collaborative effort between the NASA Ames Research Center and OSD. OSD determines the T&E and warfighter training requirements, provides the programmatics and dynamic interface T&E experience, and conducts ship/aircraft interface tests for validating the simulation. NASA provides the research and development element, simulation facility, and simulation technical experience. This paper will highlight the benefits of the NASA/JSHIP collaboration and detail achievements of the project in terms of modeling and simulation. The Vertical Motion Simulator (VMS) at NASA Ames Research Center offers the capability to simulate a wide range of simulation cueing configurations, which include visual, aural, and body-force cueing devices. The system flexibility enables switching configurations io allow back-to-back evaluation and comparison of different levels of cueing fidelity in determining minimum training requirements. The investigation required development and integration of several major simulation system at the VMS. A new UH-60A BlackHawk interchangeable cab that provides an out-the-window (OTW) field-of-view (FOV) of 220 degrees in azimuth and 70 degrees in elevation was built. Modeling efforts involved integrating Computational Fluid Dynamics (CFD) generated data of an LHA ship airwake and integrating a real-time ship motion model developed based on a batch model from Naval Surface Warfare Center. Engineering development and integration of a three degrees-of-freedom (DOF) dynamic seat to simulate high frequency rotor-dynamics dependent motion cues for use in conjunction with the large motion system was accomplished. The development of an LHA visual model in several different levels of resolution and an aural cueing system in which three separate fidelity levels could be selected were developed. VMS also integrated a PC-based E&S simFUSION system to investigate cost effective IG alternatives. The DIMSS project consists of three phases that follow an approved Validation, Verification and accreditation (VV&A) process. The first phase will support the accreditation of the individual subsystems and models. The second will follow the verification and validation of the integrated subsystems and models, and will address fidelity requirements of the integrated models and subsystems. The third and final phase will allow the verification and validation of the full system integration. This VV&A process will address the utility of the simulated WOD launch and recovery envelope. Simulations supporting the first two stages have been completed and the data is currently being reviewed and analyzed.

Search for β2 Adrenergic Receptor Ligands by Virtual Screening via Grid Computing and Investigation of Binding Modes by Docking and Molecular Dynamics Simulations

PubMed Central

Bai, Qifeng; Shao, Yonghua; Pan, Dabo; Zhang, Yang; Liu, Huanxiang; Yao, Xiaojun

2014-01-01

We designed a program called MolGridCal that can be used to screen small molecule database in grid computing on basis of JPPF grid environment. Based on MolGridCal program, we proposed an integrated strategy for virtual screening and binding mode investigation by combining molecular docking, molecular dynamics (MD) simulations and free energy calculations. To test the effectiveness of MolGridCal, we screened potential ligands for β2 adrenergic receptor (β2AR) from a database containing 50,000 small molecules. MolGridCal can not only send tasks to the grid server automatically, but also can distribute tasks using the screensaver function. As for the results of virtual screening, the known agonist BI-167107 of β2AR is ranked among the top 2% of the screened candidates, indicating MolGridCal program can give reasonable results. To further study the binding mode and refine the results of MolGridCal, more accurate docking and scoring methods are used to estimate the binding affinity for the top three molecules (agonist BI-167107, neutral antagonist alprenolol and inverse agonist ICI 118,551). The results indicate agonist BI-167107 has the best binding affinity. MD simulation and free energy calculation are employed to investigate the dynamic interaction mechanism between the ligands and β2AR. The results show that the agonist BI-167107 also has the lowest binding free energy. This study can provide a new way to perform virtual screening effectively through integrating molecular docking based on grid computing, MD simulations and free energy calculations. The source codes of MolGridCal are freely available at http://molgridcal.codeplex.com. PMID:25229694

Modeling structural change in spatial system dynamics: A Daisyworld example.

PubMed

Neuwirth, C; Peck, A; Simonović, S P

2015-03-01

System dynamics (SD) is an effective approach for helping reveal the temporal behavior of complex systems. Although there have been recent developments in expanding SD to include systems' spatial dependencies, most applications have been restricted to the simulation of diffusion processes; this is especially true for models on structural change (e.g. LULC modeling). To address this shortcoming, a Python program is proposed to tightly couple SD software to a Geographic Information System (GIS). The approach provides the required capacities for handling bidirectional and synchronized interactions of operations between SD and GIS. In order to illustrate the concept and the techniques proposed for simulating structural changes, a fictitious environment called Daisyworld has been recreated in a spatial system dynamics (SSD) environment. The comparison of spatial and non-spatial simulations emphasizes the importance of considering spatio-temporal feedbacks. Finally, practical applications of structural change models in agriculture and disaster management are proposed.

Reproducing Quantum Probability Distributions at the Speed of Classical Dynamics: A New Approach for Developing Force-Field Functors.

PubMed

Sundar, Vikram; Gelbwaser-Klimovsky, David; Aspuru-Guzik, Alán

2018-04-05

Modeling nuclear quantum effects is required for accurate molecular dynamics (MD) simulations of molecules. The community has paid special attention to water and other biomolecules that show hydrogen bonding. Standard methods of modeling nuclear quantum effects like Ring Polymer Molecular Dynamics (RPMD) are computationally costlier than running classical trajectories. A force-field functor (FFF) is an alternative method that computes an effective force field that replicates quantum properties of the original force field. In this work, we propose an efficient method of computing FFF using the Wigner-Kirkwood expansion. As a test case, we calculate a range of thermodynamic properties of Neon, obtaining the same level of accuracy as RPMD, but with the shorter runtime of classical simulations. By modifying existing MD programs, the proposed method could be used in the future to increase the efficiency and accuracy of MD simulations involving water and proteins.

Dynamic Tunnel Usability Study: Format Recommendations for Synthetic Vision System Primary Flight Displays

NASA Technical Reports Server (NTRS)

Arthur, Jarvis J., III; Prinzel, Lawrence J., III; Kramer, Lynda J.; Bailey, Randall E.

2006-01-01

A usability study evaluating dynamic tunnel concepts has been completed under the Aviation Safety and Security Program, Synthetic Vision Systems Project. The usability study was conducted in the Visual Imaging Simulator for Transport Aircraft Systems (VISTAS) III simulator in the form of questionnaires and pilot-in-the-loop simulation sessions. Twelve commercial pilots participated in the study to determine their preferences via paired comparisons and subjective rankings regarding the color, line thickness and sensitivity of the dynamic tunnel. The results of the study showed that color was not significant in pilot preference paired comparisons or in pilot rankings. Line thickness was significant for both pilot preference paired comparisons and in pilot rankings. The preferred line/halo thickness combination was a line width of 3 pixels and a halo of 4 pixels. Finally, pilots were asked their preference for the current dynamic tunnel compared to a less sensitive dynamic tunnel. The current dynamic tunnel constantly gives feedback to the pilot with regard to path error while the less sensitive tunnel only changes as the path error approaches the edges of the tunnel. The tunnel sensitivity comparison results were not statistically significant.

SIMWEST - A simulation model for wind energy storage systems

NASA Technical Reports Server (NTRS)

Edsinger, R. W.; Warren, A. W.; Gordon, L. H.; Chang, G. C.

1978-01-01

This paper describes a comprehensive and efficient computer program for the modeling of wind energy systems with storage. The level of detail of SIMWEST (SImulation Model for Wind Energy STorage) is consistent with evaluating the economic feasibility as well as the general performance of wind energy systems with energy storage options. The software package consists of two basic programs and a library of system, environmental, and control components. The first program is a precompiler which allows the library components to be put together in building block form. The second program performs the technoeconomic system analysis with the required input/output, and the integration of system dynamics. An example of the application of the SIMWEST program to a current 100 kW wind energy storage system is given.

A Web-Based Simulation Tool on The Performance of Different Roofing Systems

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

Huang, Joe; New, Joshua Ryan; Miller, William A

The Roof Savings Calculator (www.roofcalc.com) provides the general public with a web-based program for calculating the energy savings of different roofing and attic systems on four different building types (residential, office, retail, and warehouse) in 239 US TMY2 locations. The core simulation engine of the RSC is doe2attic, which couples the AtticSim program developed by Oak Ridge National Laboratory with the DOE-2.1E program originally developed by Lawrence Berkeley National Laboratory a widely used whole-building simulation program since the 1980 s. Although simulating heat flows through the roof may seem to be an easy task, simulating the net effect of roofingmore » strategies on building heating and cooling energy use can be quite challenging. Few simulation programs can reliably capture dynamics including an attic or plenum with large day-night temperature swings, high ventilation rates, significant radiant exchange between the roof and the attic floor and thermal interactions when there are ducts in the attic, as is typical in North American buildings. The doe2attic program has been tested against detailed measurements gathered in two residential buildings in Fresno, California from cooling energy use to air and surface temperatures, and heat fluxes of the roof and attic floor. The focus of this paper is on the doe2attic simulation tool, but the user interface of the RSC will also be briefly described.« less

Mars Smart Lander Simulations for Entry, Descent, and Landing

NASA Technical Reports Server (NTRS)

Striepe, S. A.; Way, D. W.; Balaram, J.

2002-01-01

Two primary simulations have been developed and are being updated for the Mars Smart Lander Entry, Descent, and Landing (EDL). The high fidelity engineering end-to-end EDL simulation that is based on NASA Langley's Program to Optimize Simulated Trajectories (POST) and the end-to-end real-time, hardware-in-the-loop simulation testbed, which is based on NASA JPL's (Jet Propulsion Laboratory) Dynamics Simulator for Entry, Descent and Surface landing (DSENDS). This paper presents the status of these Mars Smart Lander EDL end-to-end simulations at this time. Various models, capabilities, as well as validation and verification for these simulations are discussed.

KMCLib: A general framework for lattice kinetic Monte Carlo (KMC) simulations

NASA Astrophysics Data System (ADS)

Leetmaa, Mikael; Skorodumova, Natalia V.

2014-09-01

KMCLib is a general framework for lattice kinetic Monte Carlo (KMC) simulations. The program can handle simulations of the diffusion and reaction of millions of particles in one, two, or three dimensions, and is designed to be easily extended and customized by the user to allow for the development of complex custom KMC models for specific systems without having to modify the core functionality of the program. Analysis modules and on-the-fly elementary step diffusion rate calculations can be implemented as plugins following a well-defined API. The plugin modules are loosely coupled to the core KMCLib program via the Python scripting language. KMCLib is written as a Python module with a backend C++ library. After initial compilation of the backend library KMCLib is used as a Python module; input to the program is given as a Python script executed using a standard Python interpreter. We give a detailed description of the features and implementation of the code and demonstrate its scaling behavior and parallel performance with a simple one-dimensional A-B-C lattice KMC model and a more complex three-dimensional lattice KMC model of oxygen-vacancy diffusion in a fluorite structured metal oxide. KMCLib can keep track of individual particle movements and includes tools for mean square displacement analysis, and is therefore particularly well suited for studying diffusion processes at surfaces and in solids. Catalogue identifier: AESZ_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AESZ_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License, version 3 No. of lines in distributed program, including test data, etc.: 49 064 No. of bytes in distributed program, including test data, etc.: 1 575 172 Distribution format: tar.gz Programming language: Python and C++. Computer: Any computer that can run a C++ compiler and a Python interpreter. Operating system: Tested on Ubuntu 12.4 LTS, CentOS release 5.9, Mac OSX 10.5.8 and Mac OSX 10.8.2, but should run on any system that can have a C++ compiler, MPI and a Python interpreter. Has the code been vectorized or parallelized?: Yes. From one to hundreds of processors depending on the type of input and simulation. RAM: From a few megabytes to several gigabytes depending on input parameters and the size of the system to simulate. Classification: 4.13, 16.13. External routines: KMCLib uses an external Mersenne Twister pseudo random number generator that is included in the code. A Python 2.7 interpreter and a standard C++ runtime library are needed to run the serial version of the code. For running the parallel version an MPI implementation is needed, such as e.g. MPICH from http://www.mpich.org or Open-MPI from http://www.open-mpi.org. SWIG (obtainable from http://www.swig.org/) and CMake (obtainable from http://www.cmake.org/) are needed for building the backend module, Sphinx (obtainable from http://sphinx-doc.org) for building the documentation and CPPUNIT (obtainable from http://sourceforge.net/projects/cppunit/) for building the C++ unit tests. Nature of problem: Atomic scale simulation of slowly evolving dynamics is a great challenge in many areas of computational materials science and catalysis. When the rare-events dynamics of interest is orders of magnitude slower than the typical atomic vibrational frequencies a straight-forward propagation of the equations of motions for the particles in the simulation cannot reach time scales of relevance for modeling the slow dynamics. Solution method: KMCLib provides an implementation of the kinetic Monte Carlo (KMC) method that solves the slow dynamics problem by utilizing the separation of time scales between fast vibrational motion and the slowly evolving rare-events dynamics. Only the latter is treated explicitly and the system is simulated as jumping between fully equilibrated local energy minima on the slow-dynamics potential energy surface. Restrictions: KMCLib implements the lattice KMC method and is as such restricted to geometries that can be expressed on a grid in space. Unusual features: KMCLib has been designed to be easily customized, to allow for user-defined functionality and integration with other codes. The user can define her own on-the-fly rate calculator via a Python API, so that site-specific elementary process rates, or rates depending on long-range interactions or complex geometrical features can easily be included. KMCLib also allows for on-the-fly analysis with user-defined analysis modules. KMCLib can keep track of individual particle movements and includes tools for mean square displacement analysis, and is therefore particularly well suited for studying diffusion processes at surfaces and in solids. Additional comments: The full documentation of the program is distributed with the code and can also be found at http://www.github.com/leetmaa/KMCLib/manual Running time: rom a few seconds to several days depending on the type of simulation and input parameters.

Modular, high power, variable R dynamic electrical load simulator

NASA Technical Reports Server (NTRS)

Joncas, K. P.

1974-01-01

The design of a previously developed basic variable R load simulator was entended to increase its power dissipation and transient handling capabilities. The delivered units satisfy all design requirements, and provides for a high power, modular simulation capability uniquely suited to the simulation of complex load responses. In addition to presenting conclusions and recommendations and pertinent background information, the report covers program accomplishments; describes the simulator basic circuits, transfer characteristic, protective features, assembly, and specifications; indicates the results of simulator evaluation, including burn-in and acceptance testing; provides acceptance test data; and summarizes the monthly progress reports.

Energy simulation and optimization for a small commercial building through Modelica

NASA Astrophysics Data System (ADS)

Rivas, Bryan

Small commercial buildings make up the majority of buildings in the United States. Energy consumed by these buildings is expected to drastically increase in the next few decades, with a large percentage of the energy consumed attributed to cooling systems. This work presents the simulation and optimization of a thermostat schedule to minimize energy consumption in a small commercial building test bed during the cooling season. The simulation occurs through the use of the multi-engineering domain Dymola environment based on the Modelica open source programming language and is optimized with the Java based optimization program GenOpt. The simulation uses both physically based modeling utilizing heat transfer principles for the building and regression analysis for energy consumption. GenOpt is dynamically coupled to Dymola through various interface files. There are very few studies that have coupled GenOpt to a building simulation program and even fewer studies have used Dymola for building simulation as extensively as the work presented here. The work presented proves Dymola as a viable alternative to other building simulation programs such as EnergyPlus and MatLab. The model developed is used to simulate the energy consumption of a test bed, a commissioned real world small commercial building, while maintaining indoor thermal comfort. Potential applications include smart or intelligent building systems, predictive simulation of small commercial buildings, and building diagnostics.

Optimal Control Strategy Design Based on Dynamic Programming for a Dual-Motor Coupling-Propulsion System

PubMed Central

Zhang, Shuo; Zhang, Chengning; Han, Guangwei; Wang, Qinghui

2014-01-01

A dual-motor coupling-propulsion electric bus (DMCPEB) is modeled, and its optimal control strategy is studied in this paper. The necessary dynamic features of energy loss for subsystems is modeled. Dynamic programming (DP) technique is applied to find the optimal control strategy including upshift threshold, downshift threshold, and power split ratio between the main motor and auxiliary motor. Improved control rules are extracted from the DP-based control solution, forming near-optimal control strategies. Simulation results demonstrate that a significant improvement in reducing energy loss due to the dual-motor coupling-propulsion system (DMCPS) running is realized without increasing the frequency of the mode switch. PMID:25540814

Optimal control strategy design based on dynamic programming for a dual-motor coupling-propulsion system.

PubMed

Zhang, Shuo; Zhang, Chengning; Han, Guangwei; Wang, Qinghui

2014-01-01

A dual-motor coupling-propulsion electric bus (DMCPEB) is modeled, and its optimal control strategy is studied in this paper. The necessary dynamic features of energy loss for subsystems is modeled. Dynamic programming (DP) technique is applied to find the optimal control strategy including upshift threshold, downshift threshold, and power split ratio between the main motor and auxiliary motor. Improved control rules are extracted from the DP-based control solution, forming near-optimal control strategies. Simulation results demonstrate that a significant improvement in reducing energy loss due to the dual-motor coupling-propulsion system (DMCPS) running is realized without increasing the frequency of the mode switch.

Development of the functional simulator for the Galileo attitude and articulation control system

NASA Technical Reports Server (NTRS)

Namiri, M. K.

1983-01-01

A simulation program for verifying and checking the performance of the Galileo Spacecraft's Attitude and Articulation Control Subsystem's (AACS) flight software is discussed. The program, which is called Functional Simulator (FUNSIM), provides a simple method of interfacing user-supplied mathematical models coded in FORTRAN which describes spacecraft dynamics, sensors, and actuators; this is done with the AACS flight software, coded in HAL/S (High-level Advanced Language/Shuttle). It is thus able to simulate the AACS flight software accurately to the HAL/S statement level in the environment of a mainframe computer system. FUNSIM also has a command and data subsystem (CDS) simulator. It is noted that the input/output data and timing are simulated with the same precision as the flight microprocessor. FUNSIM uses a variable stepsize numerical integration algorithm complete with individual error bound control on the state variable to solve the equations of motion. The program has been designed to provide both line printer and matrix dot plotting of the variables requested in the run section and to provide error diagnostics.

Dynamic Analysis of Spur Gear Transmissions (DANST). PC Version 3.00 User Manual

NASA Technical Reports Server (NTRS)

Oswald, Fred B.; Lin, Hsiang Hsi; Delgado, Irebert R.

1996-01-01

DANST is a FORTRAN computer program for static and dynamic analysis of spur gear systems. The program can be used for parametric studies to predict the static transmission error, dynamic load, tooth bending stress and other properties of spur gears as they are influenced by operating speed, torque, stiffness, damping, inertia, and tooth profile. DANST performs geometric modeling and dynamic analysis for low- or high-contact-ratio spur gears. DANST can simulate gear systems with contact ratios ranging from one to three. It was designed to be easy to use and it is extensively documented in several previous reports and by comments in the source code. This report describes installing and using a new PC version of DANST, covers input data requirements and presents examples.

Investigation of dynamic noise affecting geodynamics information in a tethered subsatellite

NASA Technical Reports Server (NTRS)

Gullahorn, G. E.

1984-01-01

The effects of a tethered satellite system's internal dynamics on the subsatellite were calculated including both overall motions (libration and attitude oscillations) and internal tether oscillations. The SKYHOOK tether simulation program was modified to operate with atmospheric density variations and to output quantities of interest. Techniques and software for analyzing the results were developed including noise spectral analysis. A program was begun for computing a stable configuration of a tether system subject to air drag. These configurations will be of use as initial conditions for SKYHOOK and, through linearized analysis, directly for stability and dynamical studies. A case study in which the subsatellite traverses an atmospheric density enhancement confirmed some theoretical calculations, and pointed out some aspects of the interaction with the tether system dynamics.

SpikingLab: modelling agents controlled by Spiking Neural Networks in Netlogo.

PubMed

Jimenez-Romero, Cristian; Johnson, Jeffrey

2017-01-01

The scientific interest attracted by Spiking Neural Networks (SNN) has lead to the development of tools for the simulation and study of neuronal dynamics ranging from phenomenological models to the more sophisticated and biologically accurate Hodgkin-and-Huxley-based and multi-compartmental models. However, despite the multiple features offered by neural modelling tools, their integration with environments for the simulation of robots and agents can be challenging and time consuming. The implementation of artificial neural circuits to control robots generally involves the following tasks: (1) understanding the simulation tools, (2) creating the neural circuit in the neural simulator, (3) linking the simulated neural circuit with the environment of the agent and (4) programming the appropriate interface in the robot or agent to use the neural controller. The accomplishment of the above-mentioned tasks can be challenging, especially for undergraduate students or novice researchers. This paper presents an alternative tool which facilitates the simulation of simple SNN circuits using the multi-agent simulation and the programming environment Netlogo (educational software that simplifies the study and experimentation of complex systems). The engine proposed and implemented in Netlogo for the simulation of a functional model of SNN is a simplification of integrate and fire (I&F) models. The characteristics of the engine (including neuronal dynamics, STDP learning and synaptic delay) are demonstrated through the implementation of an agent representing an artificial insect controlled by a simple neural circuit. The setup of the experiment and its outcomes are described in this work.

Continuum Damage Modeling for Dynamic Fracture Toughness of Metal Matrix Composites

NASA Astrophysics Data System (ADS)

Lee, Intaek; Ochi, Yasuo; Bae, Sungin; Song, Jungil

Short fiber reinforced metal-matrix composites (MMCs) have widely adopted as structural materials and many experimental researches have been performed to study fracture toughness of it. Fracture toughness is often referred as the plane strain(maximum constraint) fracture toughness KIc determined by the well-established standard test method, such as ASTM E399. But the application for dynamic fracture toughness KId has not been popular yet, because of reliance in capturing the crack propagating time. This paper deals with dynamic fracture toughness testing and simulation using finite element method to evaluate fracture behaviors of MMCs manufactured by squeeze casting process when material combination is varied with the type of reinforcement (appearance, size), volume fraction and combination of reinforcements, and the matrix alloy. The instrumented Charphy impact test was used for KId determination and continuum damage model embedded in commercial FE program is used to investigate the dynamic fracture toughness with the influence of elasto-visco-plastic constitutive relation of quasi-brittle fracture that is typical examples of ceramics and some fibre reinforced composites. With Compared results between experimental method and FE simulation, the determination process for KId is presented. FE simulation coupled with continuum damage model is emphasized single shot simulation can predict the dynamic fracture toughness, KId and real time evolution of that directly.

Finding the Missing Physics: Simulating Polydisperse Polymer Melts

NASA Astrophysics Data System (ADS)

Rorrer, Nichoals; Dorgan, John

2014-03-01

A Monte Carlo algorithm has been developed to model polydisperse polymer melts. For the first time, this enables the specification of a predetermined molecular weight distribution for lattice based simulations. It is demonstrated how to map an arbitrary probability distributions onto a discrete number of chains residing on an fcc lattice. The resulting algorithm is able to simulate a wide variety of behaviors for polydisperse systems including confinement effects, shear flow, and parabolic flow. The dynamic version of the algorithm accurately captures Rouse dynamics for short polymer chains, and reptation-like dynamics for longer chain lengths.1 When polydispersity is introduced, smaller Rouse times and broadened the transition between different scaling regimes are observed. Rouse times also decrease under confinement for both polydisperse and monodisperse systems and chain length dependent migration effects are observed. The steady-state version of the algorithm enables the simulation of flow and when polydisperse systems are subject to parabolic (Poiseulle) flow, a migration phenomenon based on chain length is again present. These and other phenomena highlight the importance of including polydispersity in obtaining physically realistic simulations of polymeric melts. 1. Dorgan, J.R.; Rorrer, N.A.; Maupin, C.M., Macromolecules 2012, 45(21), 8833-8840. Work funded by the Fluid Dynamics program of the National Science Foundation under grant CBET-1067707.

Development of fine-resolution analyses and expanded large-scale forcing properties. Part II: Scale-awareness and application to single-column model experiments

DOE PAGES

Feng, Sha; Vogelmann, Andrew M.; Li, Zhijin; ...

2015-01-20

Fine-resolution three-dimensional fields have been produced using the Community Gridpoint Statistical Interpolation (GSI) data assimilation system for the U.S. Department of Energy’s Atmospheric Radiation Measurement Program (ARM) Southern Great Plains region. The GSI system is implemented in a multi-scale data assimilation framework using the Weather Research and Forecasting model at a cloud-resolving resolution of 2 km. From the fine-resolution three-dimensional fields, large-scale forcing is derived explicitly at grid-scale resolution; a subgrid-scale dynamic component is derived separately, representing subgrid-scale horizontal dynamic processes. Analyses show that the subgrid-scale dynamic component is often a major component over the large-scale forcing for grid scalesmore » larger than 200 km. The single-column model (SCM) of the Community Atmospheric Model version 5 (CAM5) is used to examine the impact of the grid-scale and subgrid-scale dynamic components on simulated precipitation and cloud fields associated with a mesoscale convective system. It is found that grid-scale size impacts simulated precipitation, resulting in an overestimation for grid scales of about 200 km but an underestimation for smaller grids. The subgrid-scale dynamic component has an appreciable impact on the simulations, suggesting that grid-scale and subgrid-scale dynamic components should be considered in the interpretation of SCM simulations.« less

Formulating a stand-growth model for mathematical programming problems in Appalachian forests

Treesearch

Gary W. Miller; Jay Sullivan

1993-01-01

Some growth and yield simulators applicable to central hardwood forests can be formulated for use in mathematical programming models that are designed to optimize multi-stand, multi-resource management problems. Once in the required format, growth equations serve as model constraints, defining the dynamics of stand development brought about by harvesting decisions. In...

AVESTAR Center for Operational Excellence of Electricity Generation Plants

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

Zitney, Stephen

2012-08-29

To address industry challenges in attaining operational excellence for electricity generation plants, the U.S. Department of Energy’s (DOE) National Energy Technology Laboratory (NETL) has launched a world-class facility for Advanced Virtual Energy Simulation Training and Research (AVESTARTM). This presentation will highlight the AVESTARTM Center simulators, facilities, and comprehensive training, education, and research programs focused on the operation and control of high-efficiency, near-zero-emission electricity generation plants. The AVESTAR Center brings together state-of-the-art, real-time, high-fidelity dynamic simulators with full-scope operator training systems (OTSs) and 3D virtual immersive training systems (ITSs) into an integrated energy plant and control room environment. AVESTAR’s initial offeringmore » combines--for the first time--a “gasification with CO2 capture” process simulator with a “combined-cycle” power simulator together in a single OTS/ITS solution for an integrated gasification combined cycle (IGCC) power plant with carbon dioxide (CO2) capture. IGCC systems are an attractive technology option for power generation, especially when capturing and storing CO2 is necessary to satisfy emission targets. The AVESTAR training program offers a variety of courses that merge classroom learning, simulator-based OTS learning in a control-room operations environment, and immersive learning in the interactive 3D virtual plant environment or ITS. All of the courses introduce trainees to base-load plant operation, control, startups, and shutdowns. Advanced courses require participants to become familiar with coordinated control, fuel switching, power-demand load shedding, and load following, as well as to problem solve equipment and process malfunctions. Designed to ensure work force development, training is offered for control room and plant field operators, as well as engineers and managers. Such comprehensive simulator-based instruction allows for realistic training without compromising worker, equipment, and environmental safety. It also better prepares operators and engineers to manage the plant closer to economic constraints while minimizing or avoiding the impact of any potentially harmful, wasteful, or inefficient events. The AVESTAR Center is also used to augment graduate and undergraduate engineering education in the areas of process simulation, dynamics, control, and safety. Students and researchers gain hands-on simulator-based training experience and learn how the commercial-scale power plants respond dynamically to changes in manipulated inputs, such as coal feed flow rate and power demand. Students also analyze how the regulatory control system impacts power plant performance and stability. In addition, students practice start-up, shutdown, and malfunction scenarios. The 3D virtual ITSs are used for plant familiarization, walk-through, equipment animations, and safety scenarios. To further leverage the AVESTAR facilities and simulators, NETL and its university partners are pursuing an innovative and collaborative R&D program. In the area of process control, AVESTAR researchers are developing enhanced strategies for regulatory control and coordinated plant-wide control, including gasifier and gas turbine lead, as well as advanced process control using model predictive control (MPC) techniques. Other AVESTAR R&D focus areas include high-fidelity equipment modeling using partial differential equations, dynamic reduced order modeling, optimal sensor placement, 3D virtual plant simulation, and modern grid. NETL and its partners plan to continue building the AVESTAR portfolio of dynamic simulators, immersive training systems, and advanced research capabilities to satisfy industry’s growing need for training and experience with the operation and control of clean energy plants. Future dynamic simulators under development include natural gas combined cycle (NGCC) and supercritical pulverized coal (SCPC) plants with post-combustion CO2 capture. These dynamic simulators are targeted for use in establishing a Virtual Carbon Capture Center (VCCC), similar in concept to the DOE’s National Carbon Capture Center for slipstream testing. The VCCC will enable developers of CO2 capture technologies to integrate, test, and optimize the operation of their dynamic capture models within the context of baseline power plant dynamic models. The objective is to provide hands-on, simulator-based “learn-by-operating” test platforms to accelerate the scale-up and deployment of CO2 capture technologies. Future AVESTAR plans also include pursuing R&D on the dynamics, operation, and control of integrated electricity generation and storage systems for the modern grid era. Special emphasis will be given to combining load-following energy plants with renewable and distributed generating supplies and fast-ramping energy storage systems to provide near constant baseload power.« less

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

NASA Astrophysics Data System (ADS)

Humeniuk, Alexander; Mitrić, Roland

2017-12-01

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

OISI dynamic end-to-end modeling tool

NASA Astrophysics Data System (ADS)

Kersten, Michael; Weidler, Alexander; Wilhelm, Rainer; Johann, Ulrich A.; Szerdahelyi, Laszlo

2000-07-01

The OISI Dynamic end-to-end modeling tool is tailored to end-to-end modeling and dynamic simulation of Earth- and space-based actively controlled optical instruments such as e.g. optical stellar interferometers. `End-to-end modeling' is meant to denote the feature that the overall model comprises besides optical sub-models also structural, sensor, actuator, controller and disturbance sub-models influencing the optical transmission, so that the system- level instrument performance due to disturbances and active optics can be simulated. This tool has been developed to support performance analysis and prediction as well as control loop design and fine-tuning for OISI, Germany's preparatory program for optical/infrared spaceborne interferometry initiated in 1994 by Dornier Satellitensysteme GmbH in Friedrichshafen.

Communication interval selection in distributed heterogeneous simulation of large-scale dynamical systems

NASA Astrophysics Data System (ADS)

Lucas, Charles E.; Walters, Eric A.; Jatskevich, Juri; Wasynczuk, Oleg; Lamm, Peter T.

2003-09-01

In this paper, a new technique useful for the numerical simulation of large-scale systems is presented. This approach enables the overall system simulation to be formed by the dynamic interconnection of the various interdependent simulations, each representing a specific component or subsystem such as control, electrical, mechanical, hydraulic, or thermal. Each simulation may be developed separately using possibly different commercial-off-the-shelf simulation programs thereby allowing the most suitable language or tool to be used based on the design/analysis needs. These subsystems communicate the required interface variables at specific time intervals. A discussion concerning the selection of appropriate communication intervals is presented herein. For the purpose of demonstration, this technique is applied to a detailed simulation of a representative aircraft power system, such as that found on the Joint Strike Fighter (JSF). This system is comprised of ten component models each developed using MATLAB/Simulink, EASY5, or ACSL. When the ten component simulations were distributed across just four personal computers (PCs), a greater than 15-fold improvement in simulation speed (compared to the single-computer implementation) was achieved.

Largenet2: an object-oriented programming library for simulating large adaptive networks.

PubMed

Zschaler, Gerd; Gross, Thilo

2013-01-15

The largenet2 C++ library provides an infrastructure for the simulation of large dynamic and adaptive networks with discrete node and link states. The library is released as free software. It is available at http://biond.github.com/largenet2. Largenet2 is licensed under the Creative Commons Attribution-NonCommercial 3.0 Unported License. gerd@biond.org

Modeling 2D and 3D diffusion.

PubMed

Saxton, Michael J

2007-01-01

Modeling obstructed diffusion is essential to the understanding of diffusion-mediated processes in the crowded cellular environment. Simple Monte Carlo techniques for modeling obstructed random walks are explained and related to Brownian dynamics and more complicated Monte Carlo methods. Random number generation is reviewed in the context of random walk simulations. Programming techniques and event-driven algorithms are discussed as ways to speed simulations.

An On-the-Fly Surface-Hopping Program JADE for Nonadiabatic Molecular Dynamics of Polyatomic Systems: Implementation and Applications.

PubMed

Du, Likai; Lan, Zhenggang

2015-04-14

Nonadiabatic dynamics simulations have rapidly become an indispensable tool for understanding ultrafast photochemical processes in complex systems. Here, we present our recently developed on-the-fly nonadiabatic dynamics package, JADE, which allows researchers to perform nonadiabatic excited-state dynamics simulations of polyatomic systems at an all-atomic level. The nonadiabatic dynamics is based on Tully's surface-hopping approach. Currently, several electronic structure methods (CIS, TDHF, TDDFT(RPA/TDA), and ADC(2)) are supported, especially TDDFT, aiming at performing nonadiabatic dynamics on medium- to large-sized molecules. The JADE package has been interfaced with several quantum chemistry codes, including Turbomole, Gaussian, and Gamess (US). To consider environmental effects, the Langevin dynamics was introduced as an easy-to-use scheme into the standard surface-hopping dynamics. The JADE package is mainly written in Fortran for greater numerical performance and Python for flexible interface construction, with the intent of providing open-source, easy-to-use, well-modularized, and intuitive software in the field of simulations of photochemical and photophysical processes. To illustrate the possible applications of the JADE package, we present a few applications of excited-state dynamics for various polyatomic systems, such as the methaniminium cation, fullerene (C20), p-dimethylaminobenzonitrile (DMABN) and its primary amino derivative aminobenzonitrile (ABN), and 10-hydroxybenzo[h]quinoline (10-HBQ).

Exploring an Ecologically Sustainable Scheme for Landscape Restoration of Abandoned Mine Land: Scenario-Based Simulation Integrated Linear Programming and CLUE-S Model

PubMed Central

Zhang, Liping; Zhang, Shiwen; Huang, Yajie; Cao, Meng; Huang, Yuanfang; Zhang, Hongyan

2016-01-01

Understanding abandoned mine land (AML) changes during land reclamation is crucial for reusing damaged land resources and formulating sound ecological restoration policies. This study combines the linear programming (LP) model and the CLUE-S model to simulate land-use dynamics in the Mentougou District (Beijing, China) from 2007 to 2020 under three reclamation scenarios, that is, the planning scenario based on the general land-use plan in study area (scenario 1), maximal comprehensive benefits (scenario 2), and maximal ecosystem service value (scenario 3). Nine landscape-scale graph metrics were then selected to describe the landscape characteristics. The results show that the coupled model presented can simulate the dynamics of AML effectively and the spatially explicit transformations of AML were different. New cultivated land dominates in scenario 1, while construction land and forest land account for major percentages in scenarios 2 and 3, respectively. Scenario 3 has an advantage in most of the selected indices as the patches combined most closely. To conclude, reclaiming AML by transformation into more forest can reduce the variability and maintain the stability of the landscape ecological system in study area. These findings contribute to better mapping AML dynamics and providing policy support for the management of AML. PMID:27023575

Exploring an Ecologically Sustainable Scheme for Landscape Restoration of Abandoned Mine Land: Scenario-Based Simulation Integrated Linear Programming and CLUE-S Model.

PubMed

Zhang, Liping; Zhang, Shiwen; Huang, Yajie; Cao, Meng; Huang, Yuanfang; Zhang, Hongyan

2016-03-24

Understanding abandoned mine land (AML) changes during land reclamation is crucial for reusing damaged land resources and formulating sound ecological restoration policies. This study combines the linear programming (LP) model and the CLUE-S model to simulate land-use dynamics in the Mentougou District (Beijing, China) from 2007 to 2020 under three reclamation scenarios, that is, the planning scenario based on the general land-use plan in study area (scenario 1), maximal comprehensive benefits (scenario 2), and maximal ecosystem service value (scenario 3). Nine landscape-scale graph metrics were then selected to describe the landscape characteristics. The results show that the coupled model presented can simulate the dynamics of AML effectively and the spatially explicit transformations of AML were different. New cultivated land dominates in scenario 1, while construction land and forest land account for major percentages in scenarios 2 and 3, respectively. Scenario 3 has an advantage in most of the selected indices as the patches combined most closely. To conclude, reclaiming AML by transformation into more forest can reduce the variability and maintain the stability of the landscape ecological system in study area. These findings contribute to better mapping AML dynamics and providing policy support for the management of AML.

Aeroservoelastic and Flight Dynamics Analysis Using Computational Fluid Dynamics

NASA Technical Reports Server (NTRS)

Arena, Andrew S., Jr.

1999-01-01

This document in large part is based on the Masters Thesis of Cole Stephens. The document encompasses a variety of technical and practical issues involved when using the STARS codes for Aeroservoelastic analysis of vehicles. The document covers in great detail a number of technical issues and step-by-step details involved in the simulation of a system where aerodynamics, structures and controls are tightly coupled. Comparisons are made to a benchmark experimental program conducted at NASA Langley. One of the significant advantages of the methodology detailed is that as a result of the technique used to accelerate the CFD-based simulation, a systems model is produced which is very useful for developing the control law strategy, and subsequent high-speed simulations.

Use of computational fluid dynamics in respiratory medicine.

PubMed

Fernández Tena, Ana; Casan Clarà, Pere

2015-06-01

Computational Fluid Dynamics (CFD) is a computer-based tool for simulating fluid movement. The main advantages of CFD over other fluid mechanics studies include: substantial savings in time and cost, the analysis of systems or conditions that are very difficult to simulate experimentally (as is the case of the airways), and a practically unlimited level of detail. We used the Ansys-Fluent CFD program to develop a conducting airway model to simulate different inspiratory flow rates and the deposition of inhaled particles of varying diameters, obtaining results consistent with those reported in the literature using other procedures. We hope this approach will enable clinicians to further individualize the treatment of different respiratory diseases. Copyright © 2014 SEPAR. Published by Elsevier Espana. All rights reserved.

Joint Chance-Constrained Dynamic Programming

NASA Technical Reports Server (NTRS)

Ono, Masahiro; Kuwata, Yoshiaki; Balaram, J. Bob

2012-01-01

This paper presents a novel dynamic programming algorithm with a joint chance constraint, which explicitly bounds the risk of failure in order to maintain the state within a specified feasible region. A joint chance constraint cannot be handled by existing constrained dynamic programming approaches since their application is limited to constraints in the same form as the cost function, that is, an expectation over a sum of one-stage costs. We overcome this challenge by reformulating the joint chance constraint into a constraint on an expectation over a sum of indicator functions, which can be incorporated into the cost function by dualizing the optimization problem. As a result, the primal variables can be optimized by a standard dynamic programming, while the dual variable is optimized by a root-finding algorithm that converges exponentially. Error bounds on the primal and dual objective values are rigorously derived. We demonstrate the algorithm on a path planning problem, as well as an optimal control problem for Mars entry, descent and landing. The simulations are conducted using a real terrain data of Mars, with four million discrete states at each time step.

Multiscale Hy3S: hybrid stochastic simulation for supercomputers.

PubMed

Salis, Howard; Sotiropoulos, Vassilios; Kaznessis, Yiannis N

2006-02-24

Stochastic simulation has become a useful tool to both study natural biological systems and design new synthetic ones. By capturing the intrinsic molecular fluctuations of "small" systems, these simulations produce a more accurate picture of single cell dynamics, including interesting phenomena missed by deterministic methods, such as noise-induced oscillations and transitions between stable states. However, the computational cost of the original stochastic simulation algorithm can be high, motivating the use of hybrid stochastic methods. Hybrid stochastic methods partition the system into multiple subsets and describe each subset as a different representation, such as a jump Markov, Poisson, continuous Markov, or deterministic process. By applying valid approximations and self-consistently merging disparate descriptions, a method can be considerably faster, while retaining accuracy. In this paper, we describe Hy3S, a collection of multiscale simulation programs. Building on our previous work on developing novel hybrid stochastic algorithms, we have created the Hy3S software package to enable scientists and engineers to both study and design extremely large well-mixed biological systems with many thousands of reactions and chemical species. We have added adaptive stochastic numerical integrators to permit the robust simulation of dynamically stiff biological systems. In addition, Hy3S has many useful features, including embarrassingly parallelized simulations with MPI; special discrete events, such as transcriptional and translation elongation and cell division; mid-simulation perturbations in both the number of molecules of species and reaction kinetic parameters; combinatorial variation of both initial conditions and kinetic parameters to enable sensitivity analysis; use of NetCDF optimized binary format to quickly read and write large datasets; and a simple graphical user interface, written in Matlab, to help users create biological systems and analyze data. We demonstrate the accuracy and efficiency of Hy3S with examples, including a large-scale system benchmark and a complex bistable biochemical network with positive feedback. The software itself is open-sourced under the GPL license and is modular, allowing users to modify it for their own purposes. Hy3S is a powerful suite of simulation programs for simulating the stochastic dynamics of networks of biochemical reactions. Its first public version enables computational biologists to more efficiently investigate the dynamics of realistic biological systems.

SIERRA - A 3-D device simulator for reliability modeling

NASA Astrophysics Data System (ADS)

Chern, Jue-Hsien; Arledge, Lawrence A., Jr.; Yang, Ping; Maeda, John T.

1989-05-01

SIERRA is a three-dimensional general-purpose semiconductor-device simulation program which serves as a foundation for investigating integrated-circuit (IC) device and reliability issues. This program solves the Poisson and continuity equations in silicon under dc, transient, and small-signal conditions. Executing on a vector/parallel minisupercomputer, SIERRA utilizes a matrix solver which uses an incomplete LU (ILU) preconditioned conjugate gradient square (CGS, BCG) method. The ILU-CGS method provides a good compromise between memory size and convergence rate. The authors have observed a 5x to 7x speedup over standard direct methods in simulations of transient problems containing highly coupled Poisson and continuity equations such as those found in reliability-oriented simulations. The application of SIERRA to parasitic CMOS latchup and dynamic random-access memory single-event-upset studies is described.

Computer Simulation of Protein-Protein and Protein-Peptide Interactions

DTIC Science & Technology

1983-12-08

a full molecular dynamic z simulation is performed, with resulting dipolar re - laxation. However, this is prohibitive when a large . number of...1993 Dr. Mike Marron Program Manager Molecular Biology Office of Naval Research 800 N. Quincy Street Arlington, VA 22217 Dear Mike, Here is the...rztnbutior is unLi--ited. , 93-30630 98 12 � 12/08/93 01/0/92-;03/31/93: Final Report, Computer Simulation of Protein-Protein and Protein-Peptide

VMD DisRg: New User-Friendly Implement for calculation distance and radius of gyration in VMD program

PubMed Central

Falsafi-Zadeh, Sajad; Karimi, Zahra; Galehdari, Hamid

2012-01-01

Molecular dynamic simulation is a practical and powerful technique for analysis of protein structure. Several programs have been developed to facilitate the mentioned investigation, under them the visual molecular dynamic or VMD is the most frequently used programs. One of the beneficial properties of the VMD is its ability to be extendable by designing new plug-in. We introduce here a new facility of the VMD for distance analysis and radius of gyration of biopolymers such as protein and DNA. Availability The database is available for free at http://trc.ajums.ac.ir/HomePage.aspx/?TabID/=12618/&Site/=trc.ajums.ac/&Lang/=fa-IR PMID:22553393

Line-by-line spectroscopic simulations on graphics processing units

NASA Astrophysics Data System (ADS)

Collange, Sylvain; Daumas, Marc; Defour, David

2008-01-01

We report here on software that performs line-by-line spectroscopic simulations on gases. Elaborate models (such as narrow band and correlated-K) are accurate and efficient for bands where various components are not simultaneously and significantly active. Line-by-line is probably the most accurate model in the infrared for blends of gases that contain high proportions of H 2O and CO 2 as this was the case for our prototype simulation. Our implementation on graphics processing units sustains a speedup close to 330 on computation-intensive tasks and 12 on memory intensive tasks compared to implementations on one core of high-end processors. This speedup is due to data parallelism, efficient memory access for specific patterns and some dedicated hardware operators only available in graphics processing units. It is obtained leaving most of processor resources available and it would scale linearly with the number of graphics processing units in parallel machines. Line-by-line simulation coupled with simulation of fluid dynamics was long believed to be economically intractable but our work shows that it could be done with some affordable additional resources compared to what is necessary to perform simulations on fluid dynamics alone. Program summaryProgram title: GPU4RE Catalogue identifier: ADZY_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADZY_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 62 776 No. of bytes in distributed program, including test data, etc.: 1 513 247 Distribution format: tar.gz Programming language: C++ Computer: x86 PC Operating system: Linux, Microsoft Windows. Compilation requires either gcc/g++ under Linux or Visual C++ 2003/2005 and Cygwin under Windows. It has been tested using gcc 4.1.2 under Ubuntu Linux 7.04 and using Visual C++ 2005 with Cygwin 1.5.24 under Windows XP. RAM: 1 gigabyte Classification: 21.2 External routines: OpenGL ( http://www.opengl.org) Nature of problem: Simulating radiative transfer on high-temperature high-pressure gases. Solution method: Line-by-line Monte-Carlo ray-tracing. Unusual features: Parallel computations are moved to the GPU. Additional comments: nVidia GeForce 7000 or ATI Radeon X1000 series graphics processing unit is required. Running time: A few minutes.

NAS technical summaries. Numerical aerodynamic simulation program, March 1992 - February 1993

NASA Technical Reports Server (NTRS)

1994-01-01

NASA created the Numerical Aerodynamic Simulation (NAS) Program in 1987 to focus resources on solving critical problems in aeroscience and related disciplines by utilizing the power of the most advanced supercomputers available. The NAS Program provides scientists with the necessary computing power to solve today's most demanding computational fluid dynamics problems and serves as a pathfinder in integrating leading-edge supercomputing technologies, thus benefitting other supercomputer centers in government and industry. The 1992-93 operational year concluded with 399 high-speed processor projects and 91 parallel projects representing NASA, the Department of Defense, other government agencies, private industry, and universities. This document provides a glimpse at some of the significant scientific results for the year.

Dynamics Modeling and Simulation of Large Transport Airplanes in Upset Conditions

NASA Technical Reports Server (NTRS)

Foster, John V.; Cunningham, Kevin; Fremaux, Charles M.; Shah, Gautam H.; Stewart, Eric C.; Rivers, Robert A.; Wilborn, James E.; Gato, William

2005-01-01

As part of NASA's Aviation Safety and Security Program, research has been in progress to develop aerodynamic modeling methods for simulations that accurately predict the flight dynamics characteristics of large transport airplanes in upset conditions. The motivation for this research stems from the recognition that simulation is a vital tool for addressing loss-of-control accidents, including applications to pilot training, accident reconstruction, and advanced control system analysis. The ultimate goal of this effort is to contribute to the reduction of the fatal accident rate due to loss-of-control. Research activities have involved accident analyses, wind tunnel testing, and piloted simulation. Results have shown that significant improvements in simulation fidelity for upset conditions, compared to current training simulations, can be achieved using state-of-the-art wind tunnel testing and aerodynamic modeling methods. This paper provides a summary of research completed to date and includes discussion on key technical results, lessons learned, and future research needs.

Realization of planning design of mechanical manufacturing system by Petri net simulation model

NASA Astrophysics Data System (ADS)

Wu, Yanfang; Wan, Xin; Shi, Weixiang

1991-09-01

Planning design is to work out a more overall long-term plan. In order to guarantee a mechanical manufacturing system (MMS) designed to obtain maximum economical benefit, it is necessary to carry out a reasonable planning design for the system. First, some principles on planning design for MMS are introduced. Problems of production scheduling and their decision rules for computer simulation are presented. Realizable method of each production scheduling decision rule in Petri net model is discussed. Second, the solution of conflict rules for conflict problems during running Petri net is given. Third, based on the Petri net model of MMS which includes part flow and tool flow, according to the principle of minimum event time advance, a computer dynamic simulation of the Petri net model, that is, a computer dynamic simulation of MMS, is realized. Finally, the simulation program is applied to a simulation exmple, so the scheme of a planning design for MMS can be evaluated effectively.

Analysis of factors influencing hydration site prediction based on molecular dynamics simulations.

PubMed

Yang, Ying; Hu, Bingjie; Lill, Markus A

2014-10-27

Water contributes significantly to the binding of small molecules to proteins in biochemical systems. Molecular dynamics (MD) simulation based programs such as WaterMap and WATsite have been used to probe the locations and thermodynamic properties of hydration sites at the surface or in the binding site of proteins generating important information for structure-based drug design. However, questions associated with the influence of the simulation protocol on hydration site analysis remain. In this study, we use WATsite to investigate the influence of factors such as simulation length and variations in initial protein conformations on hydration site prediction. We find that 4 ns MD simulation is appropriate to obtain a reliable prediction of the locations and thermodynamic properties of hydration sites. In addition, hydration site prediction can be largely affected by the initial protein conformations used for MD simulations. Here, we provide a first quantification of this effect and further indicate that similar conformations of binding site residues (RMSD < 0.5 Å) are required to obtain consistent hydration site predictions.

Robotic space simulation integration of vision algorithms into an orbital operations simulation

NASA Technical Reports Server (NTRS)

Bochsler, Daniel C.

1987-01-01

In order to successfully plan and analyze future space activities, computer-based simulations of activities in low earth orbit will be required to model and integrate vision and robotic operations with vehicle dynamics and proximity operations procedures. The orbital operations simulation (OOS) is configured and enhanced as a testbed for robotic space operations. Vision integration algorithms are being developed in three areas: preprocessing, recognition, and attitude/attitude rates. The vision program (Rice University) was modified for use in the OOS. Systems integration testing is now in progress.

Application of Microsoft's ActiveX and DirectX technologies to the visulization of physical system dynamics

NASA Astrophysics Data System (ADS)

Mann, Christopher; Narasimhamurthi, Natarajan

1998-08-01

This paper discusses a specific implementation of a web and complement based simulation systems. The overall simulation container is implemented within a web page viewed with Microsoft's Internet Explorer 4.0 web browser. Microsoft's ActiveX/Distributed Component Object Model object interfaces are used in conjunction with the Microsoft DirectX graphics APIs to provide visualization functionality for the simulation. The MathWorks' Matlab computer aided control system design program is used as an ActiveX automation server to provide the compute engine for the simulations.

An analytical study of reduced-gravity liquid reorientation using a simplified marker and cell technique

NASA Technical Reports Server (NTRS)

Betts, W. S., Jr.

1972-01-01

A computer program called HOPI was developed to predict reorientation flow dynamics, wherein liquids move from one end of a closed, partially filled, rigid container to the other end under the influence of container acceleration. The program uses the simplified marker and cell numerical technique and, using explicit finite-differencing, solves the Navier-Stokes equations for an incompressible viscous fluid. The effects of turbulence are also simulated in the program. HOPI can consider curved as well as straight walled boundaries. Both free-surface and confined flows can be calculated. The program was used to simulate five liquid reorientation cases. Three of these cases simulated actual NASA LeRC drop tower test conditions while two cases simulated full-scale Centaur tank conditions. It was concluded that while HOPI can be used to analytically determine the fluid motion in a typical settling problem, there is a current need to optimize HOPI. This includes both reducing the computer usage time and also reducing the core storage required for a given size problem.

Computing and Visualizing the Complex Dynamics of Earthquake Fault Systems: Towards Ensemble Earthquake Forecasting

NASA Astrophysics Data System (ADS)

Rundle, J.; Rundle, P.; Donnellan, A.; Li, P.

2003-12-01

We consider the problem of the complex dynamics of earthquake fault systems, and whether numerical simulations can be used to define an ensemble forecasting technology similar to that used in weather and climate research. To effectively carry out such a program, we need 1) a topological realistic model to simulate the fault system; 2) data sets to constrain the model parameters through a systematic program of data assimilation; 3) a computational technology making use of modern paradigms of high performance and parallel computing systems; and 4) software to visualize and analyze the results. In particular, we focus attention of a new version of our code Virtual California (version 2001) in which we model all of the major strike slip faults extending throughout California, from the Mexico-California border to the Mendocino Triple Junction. We use the historic data set of earthquakes larger than magnitude M > 6 to define the frictional properties of all 654 fault segments (degrees of freedom) in the model. Previous versions of Virtual California had used only 215 fault segments to model the strike slip faults in southern California. To compute the dynamics and the associated surface deformation, we use message passing as implemented in the MPICH standard distribution on a small Beowulf cluster consisting of 10 cpus. We are also planning to run the code on significantly larger machines so that we can begin to examine much finer spatial scales of resolution, and to assess scaling properties of the code. We present results of simulations both as static images and as mpeg movies, so that the dynamical aspects of the computation can be assessed by the viewer. We also compute a variety of statistics from the simulations, including magnitude-frequency relations, and compare these with data from real fault systems.

Flight dynamics analysis and simulation of heavy lift airships. Volume 3: User's manual

NASA Technical Reports Server (NTRS)

Emmen, R. D.; Tischler, M. B.

1982-01-01

The User's Manual provides the basic information necessary to run the programs. This includes descriptions of the various data files necessary for the program, the various outputs from the program and the options available to the user when executing the program. Additional data file information is contained in the three appendices to the manual. These appendices list all input variables and their permissible values, an example listing of these variables, and all output variables available to the user.

Multispan Elevated Guideway Design for Passenger Transport Vehicles : Volume 2. Appendixes.

DOT National Transportation Integrated Search

1975-04-01

Contents: Appendix A - derivation of vehicle-guideway interaction equations; Appendix B - evaluation of pier support dynamics; Appendix C - computer simulation program of two-dimensional vehicle over a multi-span guideway; Appendix D - computer progr...

TERRESTRIAL ECOSYSTEM SIMULATOR

EPA Science Inventory

The Terrestrial Habitats Project at the Western Ecology Division (Corvallis, OR) is developing tools and databases to meet the needs of Program Office clients for assessing risks to wildlife and terrestrial ecosystems. Because habitat is a dynamic condition in real-world environm...

An Object Model for a Rocket Engine Numerical Simulator

NASA Technical Reports Server (NTRS)

Mitra, D.; Bhalla, P. N.; Pratap, V.; Reddy, P.

1998-01-01

Rocket Engine Numerical Simulator (RENS) is a packet of software which numerically simulates the behavior of a rocket engine. Different parameters of the components of an engine is the input to these programs. Depending on these given parameters the programs output the behaviors of those components. These behavioral values are then used to guide the design of or to diagnose a model of a rocket engine "built" by a composition of these programs simulating different components of the engine system. In order to use this software package effectively one needs to have a flexible model of a rocket engine. These programs simulating different components then should be plugged into this modular representation. Our project is to develop an object based model of such an engine system. We are following an iterative and incremental approach in developing the model, as is the standard practice in the area of object oriented design and analysis of softwares. This process involves three stages: object modeling to represent the components and sub-components of a rocket engine, dynamic modeling to capture the temporal and behavioral aspects of the system, and functional modeling to represent the transformational aspects. This article reports on the first phase of our activity under a grant (RENS) from the NASA Lewis Research center. We have utilized Rambaugh's object modeling technique and the tool UML for this purpose. The classes of a rocket engine propulsion system are developed and some of them are presented in this report. The next step, developing a dynamic model for RENS, is also touched upon here. In this paper we will also discuss the advantages of using object-based modeling for developing this type of an integrated simulator over other tools like an expert systems shell or a procedural language, e.g., FORTRAN. Attempts have been made in the past to use such techniques.

Dynamic trunk stabilization: a conceptual back injury prevention program for volleyball athletes.

PubMed

Smith, Chad E; Nyland, John; Caudill, Paul; Brosky, Joseph; Caborn, David N M

2008-11-01

The sport of volleyball creates considerable dynamic trunk stability demands. Back injury occurs all too frequently in volleyball, particularly among female athletes. The purpose of this clinical commentary is to review functional anatomy, muscle coactivation strategies, assessment of trunk muscle performance, and the characteristics of effective exercises for the trunk or core. From this information, a conceptual progressive 3-phase volleyball-specific training program is presented to improve dynamic trunk stability and to potentially reduce the incidence of back injury among volleyball athletes. Phase 1 addresses low-velocity motor control, kinesthetic awareness, and endurance, with the clinician providing cues to teach achievement of biomechanically neutral spine alignment. Phase 2 focuses on progressively higher velocity dynamic multiplanar endurance, coordination, and strength-power challenges integrating upper and lower extremity movements, while maintaining neutral spine alignment. Phase 3 integrates volleyball-specific skill simulations by breaking down composite movement patterns into their component parts, with differing dynamic trunk stability requirements, while maintaining neutral spine alignment. Prospective research is needed to validate the efficacy of this program.

Electron and ion dynamics study of iron in warm dense matter regime by time-resolved XAS measurements and from first-principles

NASA Astrophysics Data System (ADS)

Ogitsu, T.; Fernandez-Paãella, A.; Correa, A.; Engelhorn, K.; Barbrel, B.; Prendergast, D. G.; Pemmaraju, D.; Beckwith, M.; Kraus, D.; Hamel, S.; Cho, B. I.; Jin, L.; Wong, J.; Heinman, P.; Collins, G. W.; Falcone, R.; Ping, Y.

2016-10-01

We present a study of the electron-phonon coupling of warm dense iron upon femtosecond laser excitation by time-resolved x-ray absorption near edge spectroscopy (XANES). The dynamics of iron in electron-ion non-equilibrium conditions was studied using ab-initio density-functional-theory (DFT) simulations combined with the Two Temperature Model (TTM) where spatial inhomogeneity of electron (and ion) temperature(s) due to short ballistic electron transport length in iron was explicitly taken into consideration. Detailed comparison between our simulation results and experiments indicates that the ion temperature dependence on specific heat and on electron-phonon coupling also plays a relevant role in modeling the relaxation dynamics of electrons and ions. These results are the first experimental evidence of the suppression of the electron-phonon coupling factor of a transition metal at electron temperatures ranging 5000- 10000 K. This work was performed under DOE contract DE-AC52-07NA27344 with support from OFES Early Career program and LLNL LDRD program.

NASA LeRC's Acoustic Fill Effect Test Program and Results

NASA Technical Reports Server (NTRS)

Hughes, William O.; Mcnelis, Mark E.; Manning, Jerome E.

1994-01-01

NASA Lewis Research Center, in conjunction with General Dynamics Space Systems Division, has performed a test program to investigate the acoustic fill effect for an unblanketed payload fairing for a variety of payload simulators. This paper will discuss this test program and fill factor test data, and make comparisons with theoretical predictions. This paper will also address the NASA acoustic fill effect standard which was verified from the test data analysis.

Methods for design and evaluation of parallel computating systems (The PISCES project)

NASA Technical Reports Server (NTRS)

Pratt, Terrence W.; Wise, Robert; Haught, Mary JO

1989-01-01

The PISCES project started in 1984 under the sponsorship of the NASA Computational Structural Mechanics (CSM) program. A PISCES 1 programming environment and parallel FORTRAN were implemented in 1984 for the DEC VAX (using UNIX processes to simulate parallel processes). This system was used for experimentation with parallel programs for scientific applications and AI (dynamic scene analysis) applications. PISCES 1 was ported to a network of Apollo workstations by N. Fitzgerald.

Dynamic Impact Testing and Model Development in Support of NASA's Advanced Composites Program

NASA Technical Reports Server (NTRS)

Melis, Matthew E.; Pereira, J. Michael; Goldberg, Robert; Rassaian, Mostafa

2018-01-01

The purpose of this paper is to provide an executive overview of the HEDI effort for NASA's Advanced Composites Program and establish the foundation for the remaining papers to follow in the 2018 SciTech special session NASA ACC High Energy Dynamic Impact. The paper summarizes the work done for the Advanced Composites Program to advance our understanding of the behavior of composite materials during high energy impact events and to advance the ability of analytical tools to provide predictive simulations. The experimental program carried out at GRC is summarized and a status on the current development state for MAT213 will be provided. Future work will be discussed as the HEDI effort transitions from fundamental analysis and testing to investigating sub-component structural concept response to impact events.

Design of object-oriented distributed simulation classes

NASA Technical Reports Server (NTRS)

Schoeffler, James D. (Principal Investigator)

1995-01-01

Distributed simulation of aircraft engines as part of a computer aided design package is being developed by NASA Lewis Research Center for the aircraft industry. The project is called NPSS, an acronym for 'Numerical Propulsion Simulation System'. NPSS is a flexible object-oriented simulation of aircraft engines requiring high computing speed. It is desirable to run the simulation on a distributed computer system with multiple processors executing portions of the simulation in parallel. The purpose of this research was to investigate object-oriented structures such that individual objects could be distributed. The set of classes used in the simulation must be designed to facilitate parallel computation. Since the portions of the simulation carried out in parallel are not independent of one another, there is the need for communication among the parallel executing processors which in turn implies need for their synchronization. Communication and synchronization can lead to decreased throughput as parallel processors wait for data or synchronization signals from other processors. As a result of this research, the following have been accomplished. The design and implementation of a set of simulation classes which result in a distributed simulation control program have been completed. The design is based upon MIT 'Actor' model of a concurrent object and uses 'connectors' to structure dynamic connections between simulation components. Connectors may be dynamically created according to the distribution of objects among machines at execution time without any programming changes. Measurements of the basic performance have been carried out with the result that communication overhead of the distributed design is swamped by the computation time of modules unless modules have very short execution times per iteration or time step. An analytical performance model based upon queuing network theory has been designed and implemented. Its application to realistic configurations has not been carried out.

Design of Object-Oriented Distributed Simulation Classes

NASA Technical Reports Server (NTRS)

Schoeffler, James D.

1995-01-01

Distributed simulation of aircraft engines as part of a computer aided design package being developed by NASA Lewis Research Center for the aircraft industry. The project is called NPSS, an acronym for "Numerical Propulsion Simulation System". NPSS is a flexible object-oriented simulation of aircraft engines requiring high computing speed. It is desirable to run the simulation on a distributed computer system with multiple processors executing portions of the simulation in parallel. The purpose of this research was to investigate object-oriented structures such that individual objects could be distributed. The set of classes used in the simulation must be designed to facilitate parallel computation. Since the portions of the simulation carried out in parallel are not independent of one another, there is the need for communication among the parallel executing processors which in turn implies need for their synchronization. Communication and synchronization can lead to decreased throughput as parallel processors wait for data or synchronization signals from other processors. As a result of this research, the following have been accomplished. The design and implementation of a set of simulation classes which result in a distributed simulation control program have been completed. The design is based upon MIT "Actor" model of a concurrent object and uses "connectors" to structure dynamic connections between simulation components. Connectors may be dynamically created according to the distribution of objects among machines at execution time without any programming changes. Measurements of the basic performance have been carried out with the result that communication overhead of the distributed design is swamped by the computation time of modules unless modules have very short execution times per iteration or time step. An analytical performance model based upon queuing network theory has been designed and implemented. Its application to realistic configurations has not been carried out.

Combining high performance simulation, data acquisition, and graphics display computers

NASA Technical Reports Server (NTRS)

Hickman, Robert J.

1989-01-01

Issues involved in the continuing development of an advanced simulation complex are discussed. This approach provides the capability to perform the majority of tests on advanced systems, non-destructively. The controlled test environments can be replicated to examine the response of the systems under test to alternative treatments of the system control design, or test the function and qualification of specific hardware. Field tests verify that the elements simulated in the laboratories are sufficient. The digital computer is hosted by a Digital Equipment Corp. MicroVAX computer with an Aptec Computer Systems Model 24 I/O computer performing the communication function. An Applied Dynamics International AD100 performs the high speed simulation computing and an Evans and Sutherland PS350 performs on-line graphics display. A Scientific Computer Systems SCS40 acts as a high performance FORTRAN program processor to support the complex, by generating numerous large files from programs coded in FORTRAN that are required for the real time processing. Four programming languages are involved in the process, FORTRAN, ADSIM, ADRIO, and STAPLE. FORTRAN is employed on the MicroVAX host to initialize and terminate the simulation runs on the system. The generation of the data files on the SCS40 also is performed with FORTRAN programs. ADSIM and ADIRO are used to program the processing elements of the AD100 and its IOCP processor. STAPLE is used to program the Aptec DIP and DIA processors.

COED Transactions, Vol. XI, No. 3, March 1979. LSSP: An Educational Aid to the Study of Linear System Dynamics.

ERIC Educational Resources Information Center

Mitchell, Eugene E., Ed.

The study of the dynamics of physical systems is of importance to all engineering students. LSSP, a Linear System Simulation Program, is used to study the behavior of physical phenomena and systems which may be represented to a good degree of approximation by linear models. Emphasis is placed upon the unity resulting from the mathematical…

Practical aspects of modeling aircraft dynamics from flight data

NASA Technical Reports Server (NTRS)

Iliff, K. W.; Maine, R. E.

1984-01-01

The purpose of parameter estimation, a subset of system identification, is to estimate the coefficients (such as stability and control derivatives) of the aircraft differential equations of motion from sampled measured dynamic responses. In the past, the primary reason for estimating stability and control derivatives from flight tests was to make comparisons with wind tunnel estimates. As aircraft became more complex, and as flight envelopes were expanded to include flight regimes that were not well understood, new requirements for the derivative estimates evolved. For many years, the flight determined derivatives were used in simulations to aid in flight planning and in pilot training. The simulations were particularly important in research flight test programs in which an envelope expansion into new flight regimes was required. Parameter estimation techniques for estimating stability and control derivatives from flight data became more sophisticated to support the flight test programs. As knowledge of these new flight regimes increased, more complex aircraft were flown. Much of this increased complexity was in sophisticated flight control systems. The design and refinement of the control system required higher fidelity simulations than were previously required.

Trends in Programming Languages for Neuroscience Simulations

PubMed Central

Davison, Andrew P.; Hines, Michael L.; Muller, Eilif

2009-01-01

Neuroscience simulators allow scientists to express models in terms of biological concepts, without having to concern themselves with low-level computational details of their implementation. The expressiveness, power and ease-of-use of the simulator interface is critical in efficiently and accurately translating ideas into a working simulation. We review long-term trends in the development of programmable simulator interfaces, and examine the benefits of moving from proprietary, domain-specific languages to modern dynamic general-purpose languages, in particular Python, which provide neuroscientists with an interactive and expressive simulation development environment and easy access to state-of-the-art general-purpose tools for scientific computing. PMID:20198154

Trends in programming languages for neuroscience simulations.

PubMed

Davison, Andrew P; Hines, Michael L; Muller, Eilif

2009-01-01

Neuroscience simulators allow scientists to express models in terms of biological concepts, without having to concern themselves with low-level computational details of their implementation. The expressiveness, power and ease-of-use of the simulator interface is critical in efficiently and accurately translating ideas into a working simulation. We review long-term trends in the development of programmable simulator interfaces, and examine the benefits of moving from proprietary, domain-specific languages to modern dynamic general-purpose languages, in particular Python, which provide neuroscientists with an interactive and expressive simulation development environment and easy access to state-of-the-art general-purpose tools for scientific computing.

Optimizing legacy molecular dynamics software with directive-based offload

DOE PAGES

Michael Brown, W.; Carrillo, Jan-Michael Y.; Gavhane, Nitin; ...

2015-05-14

The directive-based programming models are one solution for exploiting many-core coprocessors to increase simulation rates in molecular dynamics. They offer the potential to reduce code complexity with offload models that can selectively target computations to run on the CPU, the coprocessor, or both. In our paper, we describe modifications to the LAMMPS molecular dynamics code to enable concurrent calculations on a CPU and coprocessor. We also demonstrate that standard molecular dynamics algorithms can run efficiently on both the CPU and an x86-based coprocessor using the same subroutines. As a consequence, we demonstrate that code optimizations for the coprocessor also resultmore » in speedups on the CPU; in extreme cases up to 4.7X. We provide results for LAMMAS benchmarks and for production molecular dynamics simulations using the Stampede hybrid supercomputer with both Intel (R) Xeon Phi (TM) coprocessors and NVIDIA GPUs: The optimizations presented have increased simulation rates by over 2X for organic molecules and over 7X for liquid crystals on Stampede. The optimizations are available as part of the "Intel package" supplied with LAMMPS. (C) 2015 Elsevier B.V. All rights reserved.« less

Impact evaluation of composite floor sections

NASA Technical Reports Server (NTRS)

Boitnott, Richard L.; Fasanella, Edwin L.

1989-01-01

Graphite-epoxy floor sections representative of aircraft fuselage construction were statically and dynamically tested to evaluate their response to crash loadings. These floor sections were fabricated using a frame-stringer design typical of present aluminum aircraft without features to enhance crashworthiness. The floor sections were tested as part of a systematic research program developed to study the impact response of composite components of increasing complexity. The ultimate goal of the research program is to develop crashworthy design features for future composite aircraft. Initially, individual frames of six-foot diameter were tested both statically and dynamically. The frames were then used to construct built-up floor sections for dynamic tests at impact velocities of approximately 20 feet/sec to simulate survivable crash velocities. In addition, static tests were conducted to gain a better understanding of the failure mechanisms seen in the dynamic tests.

A generalized computer code for developing dynamic gas turbine engine models (DIGTEM)

NASA Technical Reports Server (NTRS)

Daniele, C. J.

1984-01-01

This paper describes DIGTEM (digital turbofan engine model), a computer program that simulates two spool, two stream (turbofan) engines. DIGTEM was developed to support the development of a real time multiprocessor based engine simulator being designed at the Lewis Research Center. The turbofan engine model in DIGTEM contains steady state performance maps for all the components and has control volumes where continuity and energy balances are maintained. Rotor dynamics and duct momentum dynamics are also included. DIGTEM features an implicit integration scheme for integrating stiff systems and trims the model equations to match a prescribed design point by calculating correction coefficients that balance out the dynamic equations. It uses the same coefficients at off design points and iterates to a balanced engine condition. Transients are generated by defining the engine inputs as functions of time in a user written subroutine (TMRSP). Closed loop controls can also be simulated. DIGTEM is generalized in the aerothermodynamic treatment of components. This feature, along with DIGTEM's trimming at a design point, make it a very useful tool for developing a model of a specific turbofan engine.

A generalized computer code for developing dynamic gas turbine engine models (DIGTEM)

NASA Technical Reports Server (NTRS)

Daniele, C. J.

1983-01-01

This paper describes DIGTEM (digital turbofan engine model), a computer program that simulates two spool, two stream (turbofan) engines. DIGTEM was developed to support the development of a real time multiprocessor based engine simulator being designed at the Lewis Research Center. The turbofan engine model in DIGTEM contains steady state performance maps for all the components and has control volumes where continuity and energy balances are maintained. Rotor dynamics and duct momentum dynamics are also included. DIGTEM features an implicit integration scheme for integrating stiff systems and trims the model equations to match a prescribed design point by calculating correction coefficients that balance out the dynamic equations. It uses the same coefficients at off design points and iterates to a balanced engine condition. Transients are generated by defining the engine inputs as functions of time in a user written subroutine (TMRSP). Closed loop controls can also be simulated. DIGTEM is generalized in the aerothermodynamic treatment of components. This feature, along with DIGTEM's trimming at a design point, make it a very useful tool for developing a model of a specific turbofan engine.

A dynamic motion simulator for future European docking systems

NASA Technical Reports Server (NTRS)

Brondino, G.; Marchal, PH.; Grimbert, D.; Noirault, P.

1990-01-01

Europe's first confrontation with docking in space will require extensive testing to verify design and performance and to qualify hardware. For this purpose, a Docking Dynamics Test Facility (DDTF) was developed. It allows reproduction on the ground of the same impact loads and relative motion dynamics which would occur in space during docking. It uses a 9 degree of freedom, servo-motion system, controlled by a real time computer, which simulates the docking spacecraft in a zero-g environment. The test technique involves and active loop based on six axis force and torque detection, a mathematical simulation of individual spacecraft dynamics, and a 9 degree of freedom servomotion of which 3 DOFs allow extension of the kinematic range to 5 m. The configuration was checked out by closed loop tests involving spacecraft control models and real sensor hardware. The test facility at present has an extensive configuration that allows evaluation of both proximity control and docking systems. It provides a versatile tool to verify system design, hardware items and performance capabilities in the ongoing HERMES and COLUMBUS programs. The test system is described and its capabilities are summarized.

Approximate Dynamic Programming and Aerial Refueling

DTIC Science & Technology

2007-06-01

by two Army Air Corps de Havilland DH -4Bs (9). While crude by modern standards, the passing of hoses be- tween planes is effectively the same approach...incorporating stochastic data sets. . . . . . . . . . . 106 55 Total Cost Stochastically Trained Simulations versus Deterministically Trained Simulations...incorporating stochastic data sets. 106 To create meaningful results when testing stochastic data, the data sets are av- eraged so that conclusions are not

Comprehensive rotorcraft analysis methods

NASA Technical Reports Server (NTRS)

Stephens, Wendell B.; Austin, Edward E.

1988-01-01

The development and application of comprehensive rotorcraft analysis methods in the field of rotorcraft technology are described. These large scale analyses and the resulting computer programs are intended to treat the complex aeromechanical phenomena that describe the behavior of rotorcraft. They may be used to predict rotor aerodynamics, acoustic, performance, stability and control, handling qualities, loads and vibrations, structures, dynamics, and aeroelastic stability characteristics for a variety of applications including research, preliminary and detail design, and evaluation and treatment of field problems. The principal comprehensive methods developed or under development in recent years and generally available to the rotorcraft community because of US Army Aviation Research and Technology Activity (ARTA) sponsorship of all or part of the software systems are the Rotorcraft Flight Simulation (C81), Dynamic System Coupler (DYSCO), Coupled Rotor/Airframe Vibration Analysis Program (SIMVIB), Comprehensive Analytical Model of Rotorcraft Aerodynamics and Dynamics (CAMRAD), General Rotorcraft Aeromechanical Stability Program (GRASP), and Second Generation Comprehensive Helicopter Analysis System (2GCHAS).

Using Multi-scale Dynamic Rupture Models to Improve Ground Motion Estimates: ALCF-2 Early Science Program Technical Report

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

Ely, Geoffrey P.

2013-10-31

This project uses dynamic rupture simulations to investigate high-frequency seismic energy generation. The relevant phenomena (frictional breakdown, shear heating, effective normal-stress fluctuations, material damage, etc.) controlling rupture are strongly interacting and span many orders of magnitude in spatial scale, requiring highresolution simulations that couple disparate physical processes (e.g., elastodynamics, thermal weakening, pore-fluid transport, and heat conduction). Compounding the computational challenge, we know that natural faults are not planar, but instead have roughness that can be approximated by power laws potentially leading to large, multiscale fluctuations in normal stress. The capacity to perform 3D rupture simulations that couple these processes willmore » provide guidance for constructing appropriate source models for high-frequency ground motion simulations. The improved rupture models from our multi-scale dynamic rupture simulations will be used to conduct physicsbased (3D waveform modeling-based) probabilistic seismic hazard analysis (PSHA) for California. These calculation will provide numerous important seismic hazard results, including a state-wide extended earthquake rupture forecast with rupture variations for all significant events, a synthetic seismogram catalog for thousands of scenario events and more than 5000 physics-based seismic hazard curves for California.« less

Particle-In-Cell simulations of electron beam microbunching instability in three dimensions

NASA Astrophysics Data System (ADS)

Huang, Chengkun; Zeng, Y.; Meyers, M. D.; Yi, S.; Albright, B. J.; Kwan, T. J. T.

2013-10-01

Microbunching instability due to Coherent Synchrotron Radiation (CSR) in a magnetic chicane is one of the major effects that can degrade the electron beam quality in an X-ray Free Electron Laser. Self-consistent simulation using the Particle-In-Cell (PIC) method for the CSR fields of the beam and their effects on beam dynamics have been elusive due to the excessive dispersion error on the grid. We have implemented a high-order finite-volume PIC scheme that models the propagation of the CSR fields accurately. This new scheme is characterized and optimized through a detailed dispersion analysis. The CSR fields from our improved PIC calculation are compared to the extended CSR numerical model based on the Lienard-Wiechert formula in 2D/3D. We also conduct beam dynamics simulation of the microbunching instability using our new PIC capability. Detailed self-consistent PIC simulations of the CSR fields and beam dynamics will be presented and discussed. Work supported by the U.S. Department of Energy through the LDRD program at Los Alamos National Laboratory.

On Parallelizing Single Dynamic Simulation Using HPC Techniques and APIs of Commercial Software

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

Diao, Ruisheng; Jin, Shuangshuang; Howell, Frederic

Time-domain simulations are heavily used in today’s planning and operation practices to assess power system transient stability and post-transient voltage/frequency profiles following severe contingencies to comply with industry standards. Because of the increased modeling complexity, it is several times slower than real time for state-of-the-art commercial packages to complete a dynamic simulation for a large-scale model. With the growing stochastic behavior introduced by emerging technologies, power industry has seen a growing need for performing security assessment in real time. This paper presents a parallel implementation framework to speed up a single dynamic simulation by leveraging the existing stability model librarymore » in commercial tools through their application programming interfaces (APIs). Several high performance computing (HPC) techniques are explored such as parallelizing the calculation of generator current injection, identifying fast linear solvers for network solution, and parallelizing data outputs when interacting with APIs in the commercial package, TSAT. The proposed method has been tested on a WECC planning base case with detailed synchronous generator models and exhibits outstanding scalable performance with sufficient accuracy.« less

Dynamic modeling and verification of an energy-efficient greenhouse with an aquaponic system using TRNSYS

NASA Astrophysics Data System (ADS)

Amin, Majdi Talal

Currently, there is no integrated dynamic simulation program for an energy efficient greenhouse coupled with an aquaponic system. This research is intended to promote the thermal management of greenhouses in order to provide sustainable food production with the lowest possible energy use and material waste. A brief introduction of greenhouses, passive houses, energy efficiency, renewable energy systems, and their applications are included for ready reference. An experimental working scaled-down energy-efficient greenhouse was built to verify and calibrate the results of a dynamic simulation model made using TRNSYS software. However, TRNSYS requires the aid of Google SketchUp to develop 3D building geometry. The simulation model was built following the passive house standard as closely as possible. The new simulation model was then utilized to design an actual greenhouse with Aquaponics. It was demonstrated that the passive house standard can be applied to improve upon conventional greenhouse performance, and that it is adaptable to different climates. The energy-efficient greenhouse provides the required thermal environment for fish and plant growth, while eliminating the need for conventional cooling and heating systems.

Real-time simulation of the TF30-P-3 turbofan engine using a hybrid computer

NASA Technical Reports Server (NTRS)

Szuch, J. R.; Bruton, W. M.

1974-01-01

A real-time, hybrid-computer simulation of the TF30-P-3 turbofan engine was developed. The simulation was primarily analog in nature but used the digital portion of the hybrid computer to perform bivariate function generation associated with the performance of the engine's rotating components. FORTRAN listings and analog patching diagrams are provided. The hybrid simulation was controlled by a digital computer programmed to simulate the engine's standard hydromechanical control. Both steady-state and dynamic data obtained from the digitally controlled engine simulation are presented. Hybrid simulation data are compared with data obtained from a digital simulation provided by the engine manufacturer. The comparisons indicate that the real-time hybrid simulation adequately matches the baseline digital simulation.

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

Walker, La Tonya Nicole; Malczynski, Leonard A.

DYNAMO is a computer program for building and running 'continuous' simulation models. It was developed by the Industrial Dynamics Group at the Massachusetts Institute of Technology for simulating dynamic feedback models of business, economic, and social systems. The history of the system dynamics method since 1957 includes many classic models built in DYANMO. It was not until the late 1980s that software was built to take advantage of the rise of personal computers and graphical user interfaces that DYNAMO was supplanted. There is much learning and insight to be gained from examining the DYANMO models and their accompanying research papers.more » We believe that it is a worthwhile exercise to convert DYNAMO models to more recent software packages. We have made an attempt to make it easier to turn these models into a more current system dynamics software language, Powersim © Studio produced by Powersim AS 2 of Bergen, Norway. This guide shows how to convert DYNAMO syntax into Studio syntax.« less

Propulsive Reaction Control System Model

NASA Technical Reports Server (NTRS)

Brugarolas, Paul; Phan, Linh H.; Serricchio, Frederick; San Martin, Alejandro M.

2011-01-01

This software models a propulsive reaction control system (RCS) for guidance, navigation, and control simulation purposes. The model includes the drive electronics, the electromechanical valve dynamics, the combustion dynamics, and thrust. This innovation follows the Mars Science Laboratory entry reaction control system design, and has been created to meet the Mars Science Laboratory (MSL) entry, descent, and landing simulation needs. It has been built to be plug-and-play on multiple MSL testbeds [analysis, Monte Carlo, flight software development, hardware-in-the-loop, and ATLO (assembly, test and launch operations) testbeds]. This RCS model is a C language program. It contains two main functions: the RCS electronics model function that models the RCS FPGA (field-programmable-gate-array) processing and commanding of the RCS valve, and the RCS dynamic model function that models the valve and combustion dynamics. In addition, this software provides support functions to initialize the model states, set parameters, access model telemetry, and access calculated thruster forces.

Experimental, Numerical, and Analytical Slosh Dynamics of Water and Liquid Nitrogen in a Spherical Tank

NASA Technical Reports Server (NTRS)

Storey, Jedediah Morse

2016-01-01

Understanding, predicting, and controlling fluid slosh dynamics is critical to safety and improving performance of space missions when a significant percentage of the spacecraft's mass is a liquid. Computational fluid dynamics simulations can be used to predict the dynamics of slosh, but these programs require extensive validation. Many experimental and numerical studies of water slosh have been conducted. However, slosh data for cryogenic liquids is lacking. Water and cryogenic liquid nitrogen are used in various ground-based tests with a spherical tank to characterize damping, slosh mode frequencies, and slosh forces. A single ring baffle is installed in the tank for some of the tests. Analytical models for slosh modes, slosh forces, and baffle damping are constructed based on prior work. Select experiments are simulated using a commercial CFD software, and the numerical results are compared to the analytical and experimental results for the purposes of validation and methodology-improvement.

ISCFD Nagoya 1989 - International Symposium on Computational Fluid Dynamics, 3rd, Nagoya, Japan, Aug. 28-31, 1989, Technical Papers

NASA Astrophysics Data System (ADS)

Recent advances in computational fluid dynamics are discussed in reviews and reports. Topics addressed include large-scale LESs for turbulent pipe and channel flows, numerical solutions of the Euler and Navier-Stokes equations on parallel computers, multigrid methods for steady high-Reynolds-number flow past sudden expansions, finite-volume methods on unstructured grids, supersonic wake flow on a blunt body, a grid-characteristic method for multidimensional gas dynamics, and CIC numerical simulation of a wave boundary layer. Consideration is given to vortex simulations of confined two-dimensional jets, supersonic viscous shear layers, spectral methods for compressible flows, shock-wave refraction at air/water interfaces, oscillatory flow in a two-dimensional collapsible channel, the growth of randomness in a spatially developing wake, and an efficient simplex algorithm for the finite-difference and dynamic linear-programming method in optimal potential control.

Coal conversion systems design and process modeling. Volume 1: Application of MPPR and Aspen computer models

NASA Technical Reports Server (NTRS)

1981-01-01

The development of a coal gasification system design and mass and energy balance simulation program for the TVA and other similar facilities is described. The materials-process-product model (MPPM) and the advanced system for process engineering (ASPEN) computer program were selected from available steady state and dynamic models. The MPPM was selected to serve as the basis for development of system level design model structure because it provided the capability for process block material and energy balance and high-level systems sizing and costing. The ASPEN simulation serves as the basis for assessing detailed component models for the system design modeling program. The ASPEN components were analyzed to identify particular process blocks and data packages (physical properties) which could be extracted and used in the system design modeling program. While ASPEN physical properties calculation routines are capable of generating physical properties required for process simulation, not all required physical property data are available, and must be user-entered.

Aeroelastic modeling for the FIT team F/A-18 simulation

NASA Technical Reports Server (NTRS)

Zeiler, Thomas A.; Wieseman, Carol D.

1989-01-01

Some details of the aeroelastic modeling of the F/A-18 aircraft done for the Functional Integration Technology (FIT) team's research in integrated dynamics modeling and how these are combined with the FIT team's integrated dynamics model are described. Also described are mean axis corrections to elastic modes, the addition of nonlinear inertial coupling terms into the equations of motion, and the calculation of internal loads time histories using the integrated dynamics model in a batch simulation program. A video tape made of a loads time history animation was included as a part of the oral presentation. Also discussed is work done in one of the areas of unsteady aerodynamic modeling identified as needing improvement, specifically, in correction factor methodologies for improving the accuracy of stability derivatives calculated with a doublet lattice code.

Avionics System Architecture Tool

NASA Technical Reports Server (NTRS)

Chau, Savio; Hall, Ronald; Traylor, marcus; Whitfield, Adrian

2005-01-01

Avionics System Architecture Tool (ASAT) is a computer program intended for use during the avionics-system-architecture- design phase of the process of designing a spacecraft for a specific mission. ASAT enables simulation of the dynamics of the command-and-data-handling functions of the spacecraft avionics in the scenarios in which the spacecraft is expected to operate. ASAT is built upon I-Logix Statemate MAGNUM, providing a complement of dynamic system modeling tools, including a graphical user interface (GUI), modeling checking capabilities, and a simulation engine. ASAT augments this with a library of predefined avionics components and additional software to support building and analyzing avionics hardware architectures using these components.

Nonlinear dynamic macromodeling techniques for audio systems

NASA Astrophysics Data System (ADS)

Ogrodzki, Jan; Bieńkowski, Piotr

2015-09-01

This paper develops a modelling method and a models identification technique for the nonlinear dynamic audio systems. Identification is performed by means of a behavioral approach based on a polynomial approximation. This approach makes use of Discrete Fourier Transform and Harmonic Balance Method. A model of an audio system is first created and identified and then it is simulated in real time using an algorithm of low computational complexity. The algorithm consists in real time emulation of the system response rather than in simulation of the system itself. The proposed software is written in Python language using object oriented programming techniques. The code is optimized for a multithreads environment.

A stochastic regulator for integrated communication and control systems. I - Formulation of control law. II - Numerical analysis and simulation

NASA Technical Reports Server (NTRS)

Liou, Luen-Woei; Ray, Asok

1991-01-01

A state feedback control law for integrated communication and control systems (ICCS) is formulated by using the dynamic programming and optimality principle on a finite-time horizon. The control law is derived on the basis of a stochastic model of the plant which is augmented in state space to allow for the effects of randomly varying delays in the feedback loop. A numerical procedure for synthesizing the control parameters is then presented, and the performance of the control law is evaluated by simulating the flight dynamics model of an advanced aircraft. Finally, recommendations for future work are made.

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.

QMMMW: A wrapper for QM/MM simulations with QUANTUM ESPRESSO and LAMMPS

NASA Astrophysics Data System (ADS)

Ma, Changru; Martin-Samos, Layla; Fabris, Stefano; Laio, Alessandro; Piccinin, Simone

2015-10-01

We present QMMMW, a new program aimed at performing Quantum Mechanics/Molecular Mechanics (QM/MM) molecular dynamics. The package operates as a wrapper that patches PWscf code included in the QUANTUM ESPRESSO distribution and LAMMPS Molecular Dynamics Simulator. It is designed with a paradigm based on three guidelines: (i) minimal amount of modifications on the parent codes, (ii) flexibility and computational efficiency of the communication layer and (iii) accuracy of the Hamiltonian describing the interaction between the QM and MM subsystems. These three features are seldom present simultaneously in other implementations of QMMM. The QMMMW project is hosted by qe-forge at

COOL: A code for Dynamic Monte Carlo Simulation of molecular dynamics

NASA Astrophysics Data System (ADS)

Barletta, Paolo

2012-02-01

Cool is a program to simulate evaporative and sympathetic cooling for a mixture of two gases co-trapped in an harmonic potential. The collisions involved are assumed to be exclusively elastic, and losses are due to evaporation from the trap. Each particle is followed individually in its trajectory, consequently properties such as spatial densities or energy distributions can be readily evaluated. The code can be used sequentially, by employing one output as input for another run. The code can be easily generalised to describe more complicated processes, such as the inclusion of inelastic collisions, or the possible presence of more than two species in the trap. New version program summaryProgram title: COOL Catalogue identifier: AEHJ_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEHJ_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 1 097 733 No. of bytes in distributed program, including test data, etc.: 18 425 722 Distribution format: tar.gz Programming language: C++ Computer: Desktop Operating system: Linux RAM: 500 Mbytes Classification: 16.7, 23 Catalogue identifier of previous version: AEHJ_v1_0 Journal reference of previous version: Comput. Phys. Comm. 182 (2011) 388 Does the new version supersede the previous version?: Yes Nature of problem: Simulation of the sympathetic process occurring for two molecular gases co-trapped in a deep optical trap. Solution method: The Direct Simulation Monte Carlo method exploits the decoupling, over a short time period, of the inter-particle interaction from the trapping potential. The particle dynamics is thus exclusively driven by the external optical field. The rare inter-particle collisions are considered with an acceptance/rejection mechanism, that is, by comparing a random number to the collisional probability defined in terms of the inter-particle cross section and centre-of-mass energy. All particles in the trap are individually simulated so that at each time step a number of useful quantities, such as the spatial densities or the energy distributions, can be readily evaluated. Reasons for new version: A number of issues made the old version very difficult to be ported on different architectures, and impossible to compile on Windows. Furthermore, the test runs results could only be replicated poorly, as a consequence of the simulations being very sensitive to the machine background noise. In practise, as the particles are simulated for billions and billions of steps, the consequence of a small difference in the initial conditions due to the finiteness of double precision real can have macroscopic effects in the output. This is not a problem in its own right, but a feature of such simulations. However, for sake of completeness we have introduced a quadruple precision version of the code which yields the same results independently of the software used to compile it, or the hardware architecture where the code is run. Summary of revisions: A number of bugs in the dynamic memory allocation have been detected and removed, mostly in the cool.cpp file. All files have been renamed with a .cpp ending, rather than .c++, to make them compatible with Windows. The Random Number Generator routine, which is the computational core of the algorithm, has been re-written in C++, and there is no need any longer for cross FORTRAN-C++ compilation. A quadruple precision version of the code is provided alongside the original double precision one. The makefile allows the user to choose which one to compile by setting the switch PRECISION to either double or quad. The source code and header files have been organised into directories to make the code file system look neater. Restrictions: The in-trap motion of the particles is treated classically. Running time: The running time is relatively short, 1-2 hours. However it is convenient to replicate each simulation several times with different initialisations of the random sequence.

N-ROSS: The dynamics and control issues

NASA Technical Reports Server (NTRS)

Lindberg, Robert E.

1986-01-01

The Navy Remote Ocean Sensing System (N-ROSS) Dynamic Stability Study team concluded that the frozen April 1985 design was viable and contained no show stoppers, although it was also clear from the study results that the configuration required further optimization. While the frozen N-ROSS configuration used has since been superceded, and the vehicle is now under competitive procurement, several other results remain from the study that will have lasting value to the N-ROSS program. The importance of constructing an integrated simulation, to serve as a design and verification aid, has been clearly established. The two team approach to the study afforded the Navy a higher degree of confidence in the results than could have been accomplished by a single simulation, and the approach led to results that highlighted subtleties in the model and simulation development that surely would have been overlookded without the benefit of an independent companion simulation with which to compare it.

Proton deflectometry of laser-driven relativistic electron jet from thin foil target

NASA Astrophysics Data System (ADS)

Huang, Chengkun; Palaniyappan, S.; Gautier, D. C.; Johnson, R. P.; Shimada, T.; Fernandez, J. C.; Tsung, F. S.; Mori, W. B.

2017-10-01

Near critical density relativistic electron jets from laser solid interaction carry currents approaching the Alfvén-limit and tens of kilo-Tesla magnetic fields. Such jets are often found in kinetic simulations with low areal density targets, but have not been confirmed experimentally. They may be used for X/gamma-ray generation and is also important for the understanding of post-transparency plasma dynamics. With a short-pulse probe beam at the Trident laser facility, we employed proton deflectometry to infer the jet's properties, structure and the long-time dynamics. We develop corresponding GEANT4 simulation model of the proton deflectometry, with input from the kinetic PIC simulations in 2D and quasi-3D geometry, to compare with the experimental radiography images. Detail comparison of the experimental and simulation features in the deflectometry will be discussed. Work supported by the LDRD program at LANL.

Climate-based models for West Nile Culex mosquito vectors in the Northeastern US

NASA Astrophysics Data System (ADS)

Gong, Hongfei; Degaetano, Arthur T.; Harrington, Laura C.

2011-05-01

Climate-based models simulating Culex mosquito population abundance in the Northeastern US were developed. Two West Nile vector species, Culex pipiens and Culex restuans, were included in model simulations. The model was optimized by a parameter-space search within biological bounds. Mosquito population dynamics were driven by major environmental factors including temperature, rainfall, evaporation rate and photoperiod. The results show a strong correlation between the timing of early population increases (as early warning of West Nile virus risk) and decreases in late summer. Simulated abundance was highly correlated with actual mosquito capture in New Jersey light traps and validated with field data. This climate-based model simulates the population dynamics of both the adult and immature mosquito life stage of Culex arbovirus vectors in the Northeastern US. It is expected to have direct and practical application for mosquito control and West Nile prevention programs.

A molecular dynamics implementation of the 3D Mercedes-Benz water model

NASA Astrophysics Data System (ADS)

Hynninen, T.; Dias, C. L.; Mkrtchyan, A.; Heinonen, V.; Karttunen, M.; Foster, A. S.; Ala-Nissila, T.

2012-02-01

The three-dimensional Mercedes-Benz model was recently introduced to account for the structural and thermodynamic properties of water. It treats water molecules as point-like particles with four dangling bonds in tetrahedral coordination, representing H-bonds of water. Its conceptual simplicity renders the model attractive in studies where complex behaviors emerge from H-bond interactions in water, e.g., the hydrophobic effect. A molecular dynamics (MD) implementation of the model is non-trivial and we outline here the mathematical framework of its force-field. Useful routines written in modern Fortran are also provided. This open source code is free and can easily be modified to account for different physical context. The provided code allows both serial and MPI-parallelized execution. Program summaryProgram title: CASHEW (Coarse Approach Simulator for Hydrogen-bonding Effects in Water) Catalogue identifier: AEKM_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEKM_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 20 501 No. of bytes in distributed program, including test data, etc.: 551 044 Distribution format: tar.gz Programming language: Fortran 90 Computer: Program has been tested on desktop workstations and a Cray XT4/XT5 supercomputer. Operating system: Linux, Unix, OS X Has the code been vectorized or parallelized?: The code has been parallelized using MPI. RAM: Depends on size of system, about 5 MB for 1500 molecules. Classification: 7.7 External routines: A random number generator, Mersenne Twister ( http://www.math.sci.hiroshima-u.ac.jp/m-mat/MT/VERSIONS/FORTRAN/mt95.f90), is used. A copy of the code is included in the distribution. Nature of problem: Molecular dynamics simulation of a new geometric water model. Solution method: New force-field for water molecules, velocity-Verlet integration, representation of molecules as rigid particles with rotations described using quaternion algebra. Restrictions: Memory and cpu time limit the size of simulations. Additional comments: Software web site: https://gitorious.org/cashew/. Running time: Depends on the size of system. The sample tests provided only take a few seconds.

A gene network simulator to assess reverse engineering algorithms.

PubMed

Di Camillo, Barbara; Toffolo, Gianna; Cobelli, Claudio

2009-03-01

In the context of reverse engineering of biological networks, simulators are helpful to test and compare the accuracy of different reverse-engineering approaches in a variety of experimental conditions. A novel gene-network simulator is presented that resembles some of the main features of transcriptional regulatory networks related to topology, interaction among regulators of transcription, and expression dynamics. The simulator generates network topology according to the current knowledge of biological network organization, including scale-free distribution of the connectivity and clustering coefficient independent of the number of nodes in the network. It uses fuzzy logic to represent interactions among the regulators of each gene, integrated with differential equations to generate continuous data, comparable to real data for variety and dynamic complexity. Finally, the simulator accounts for saturation in the response to regulation and transcription activation thresholds and shows robustness to perturbations. It therefore provides a reliable and versatile test bed for reverse engineering algorithms applied to microarray data. Since the simulator describes regulatory interactions and expression dynamics as two distinct, although interconnected aspects of regulation, it can also be used to test reverse engineering approaches that use both microarray and protein-protein interaction data in the process of learning. A first software release is available at http://www.dei.unipd.it/~dicamill/software/netsim as an R programming language package.

QwikMD — Integrative Molecular Dynamics Toolkit for Novices and Experts

PubMed Central

Ribeiro, João V.; Bernardi, Rafael C.; Rudack, Till; Stone, John E.; Phillips, James C.; Freddolino, Peter L.; Schulten, Klaus

2016-01-01

The proper functioning of biomolecules in living cells requires them to assume particular structures and to undergo conformational changes. Both biomolecular structure and motion can be studied using a wide variety of techniques, but none offers the level of detail as do molecular dynamics (MD) simulations. Integrating two widely used modeling programs, namely NAMD and VMD, we have created a robust, user-friendly software, QwikMD, which enables novices and experts alike to address biomedically relevant questions, where often only molecular dynamics simulations can provide answers. Performing both simple and advanced MD simulations interactively, QwikMD automates as many steps as necessary for preparing, carrying out, and analyzing simulations while checking for common errors and enabling reproducibility. QwikMD meets also the needs of experts in the field, increasing the efficiency and quality of their work by carrying out tedious or repetitive tasks while enabling easy control of every step. Whether carrying out simulations within the live view mode on a small laptop or performing complex and large simulations on supercomputers or Cloud computers, QwikMD uses the same steps and user interface. QwikMD is freely available by download on group and personal computers. It is also available on the cloud at Amazon Web Services. PMID:27216779

QwikMD — Integrative Molecular Dynamics Toolkit for Novices and Experts

NASA Astrophysics Data System (ADS)

Ribeiro, João V.; Bernardi, Rafael C.; Rudack, Till; Stone, John E.; Phillips, James C.; Freddolino, Peter L.; Schulten, Klaus

2016-05-01

The proper functioning of biomolecules in living cells requires them to assume particular structures and to undergo conformational changes. Both biomolecular structure and motion can be studied using a wide variety of techniques, but none offers the level of detail as do molecular dynamics (MD) simulations. Integrating two widely used modeling programs, namely NAMD and VMD, we have created a robust, user-friendly software, QwikMD, which enables novices and experts alike to address biomedically relevant questions, where often only molecular dynamics simulations can provide answers. Performing both simple and advanced MD simulations interactively, QwikMD automates as many steps as necessary for preparing, carrying out, and analyzing simulations while checking for common errors and enabling reproducibility. QwikMD meets also the needs of experts in the field, increasing the efficiency and quality of their work by carrying out tedious or repetitive tasks while enabling easy control of every step. Whether carrying out simulations within the live view mode on a small laptop or performing complex and large simulations on supercomputers or Cloud computers, QwikMD uses the same steps and user interface. QwikMD is freely available by download on group and personal computers. It is also available on the cloud at Amazon Web Services.

ATK-ForceField: a new generation molecular dynamics software package

NASA Astrophysics Data System (ADS)

Schneider, Julian; Hamaekers, Jan; Chill, Samuel T.; Smidstrup, Søren; Bulin, Johannes; Thesen, Ralph; Blom, Anders; Stokbro, Kurt

2017-12-01

ATK-ForceField is a software package for atomistic simulations using classical interatomic potentials. It is implemented as a part of the Atomistix ToolKit (ATK), which is a Python programming environment that makes it easy to create and analyze both standard and highly customized simulations. This paper will focus on the atomic interaction potentials, molecular dynamics, and geometry optimization features of the software, however, many more advanced modeling features are available. The implementation details of these algorithms and their computational performance will be shown. We present three illustrative examples of the types of calculations that are possible with ATK-ForceField: modeling thermal transport properties in a silicon germanium crystal, vapor deposition of selenium molecules on a selenium surface, and a simulation of creep in a copper polycrystal.

Coding considerations for standalone molecular dynamics simulations of atomistic structures

NASA Astrophysics Data System (ADS)

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

2017-10-01

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

Computationally Efficient Multiconfigurational Reactive Molecular Dynamics

PubMed Central

Yamashita, Takefumi; Peng, Yuxing; Knight, Chris; Voth, Gregory A.

2012-01-01

It is a computationally demanding task to explicitly simulate the electronic degrees of freedom in a system to observe the chemical transformations of interest, while at the same time sampling the time and length scales required to converge statistical properties and thus reduce artifacts due to initial conditions, finite-size effects, and limited sampling. One solution that significantly reduces the computational expense consists of molecular models in which effective interactions between particles govern the dynamics of the system. If the interaction potentials in these models are developed to reproduce calculated properties from electronic structure calculations and/or ab initio molecular dynamics simulations, then one can calculate accurate properties at a fraction of the computational cost. Multiconfigurational algorithms model the system as a linear combination of several chemical bonding topologies to simulate chemical reactions, also sometimes referred to as “multistate”. These algorithms typically utilize energy and force calculations already found in popular molecular dynamics software packages, thus facilitating their implementation without significant changes to the structure of the code. However, the evaluation of energies and forces for several bonding topologies per simulation step can lead to poor computational efficiency if redundancy is not efficiently removed, particularly with respect to the calculation of long-ranged Coulombic interactions. This paper presents accurate approximations (effective long-range interaction and resulting hybrid methods) and multiple-program parallelization strategies for the efficient calculation of electrostatic interactions in reactive molecular simulations. PMID:25100924

Development of a Gas Dynamic and Thermodynamic Simulation Model of the Lontra Blade Compressor™

NASA Astrophysics Data System (ADS)

Karlovsky, Jerome

2015-08-01

The Lontra Blade Compressor™ is a patented double acting, internally compressing, positive displacement rotary compressor of innovative design. The Blade Compressor is in production for waste-water treatment, and will soon be launched for a range of applications at higher pressure ratios. In order to aid the design and development process, a thermodynamic and gas dynamic simulation program has been written in house. The software has been successfully used to optimise geometries and running conditions of current designs, and is also being used to evaluate future designs for different applications and markets. The simulation code has three main elements. A positive displacement chamber model, a leakage model and a gas dynamic model to simulate gas flow through ports and to track pressure waves in the inlet and outlet pipes. All three of these models are interlinked in order to track mass and energy flows within the system. A correlation study has been carried out to verify the software. The main correlation markers used were mass flow, chamber pressure, pressure wave tracking in the outlet pipe, and volumetric efficiency. It will be shown that excellent correlation has been achieved between measured and simulated data. Mass flow predictions were to within 2% of measured data, and the timings and magnitudes of all major gas dynamic effects were well replicated. The simulation will be further developed in the near future to help with the optimisation of exhaust and inlet silencers.

Study 2.5 final report. DORCA computer program. Volume 5: Analysis report

NASA Technical Reports Server (NTRS)

Campbell, N.

1972-01-01

A modification of the Dynamic Operational Requirements and Cost Analysis Program to perform traffic analyses of the automated satellite program is described. Inherent in the analyses of the automated satellite program was the assumption that a number of vehicles were available to perform any or all of the missions within the satellite program. The objective of the modification was to select a vehicle or group of vehicles for performing all of the missions at the lowest possible cost. A vehicle selection routine and the capability to simulate ground based vehicle operational modes were incorporated into the program.

Algorithms of GPU-enabled reactive force field (ReaxFF) molecular dynamics.

PubMed

Zheng, Mo; Li, Xiaoxia; Guo, Li

2013-04-01

Reactive force field (ReaxFF), a recent and novel bond order potential, allows for reactive molecular dynamics (ReaxFF MD) simulations for modeling larger and more complex molecular systems involving chemical reactions when compared with computation intensive quantum mechanical methods. However, ReaxFF MD can be approximately 10-50 times slower than classical MD due to its explicit modeling of bond forming and breaking, the dynamic charge equilibration at each time-step, and its one order smaller time-step than the classical MD, all of which pose significant computational challenges in simulation capability to reach spatio-temporal scales of nanometers and nanoseconds. The very recent advances of graphics processing unit (GPU) provide not only highly favorable performance for GPU enabled MD programs compared with CPU implementations but also an opportunity to manage with the computing power and memory demanding nature imposed on computer hardware by ReaxFF MD. In this paper, we present the algorithms of GMD-Reax, the first GPU enabled ReaxFF MD program with significantly improved performance surpassing CPU implementations on desktop workstations. The performance of GMD-Reax has been benchmarked on a PC equipped with a NVIDIA C2050 GPU for coal pyrolysis simulation systems with atoms ranging from 1378 to 27,283. GMD-Reax achieved speedups as high as 12 times faster than Duin et al.'s FORTRAN codes in Lammps on 8 CPU cores and 6 times faster than the Lammps' C codes based on PuReMD in terms of the simulation time per time-step averaged over 100 steps. GMD-Reax could be used as a new and efficient computational tool for exploiting very complex molecular reactions via ReaxFF MD simulation on desktop workstations. Copyright © 2013 Elsevier Inc. All rights reserved.

Continuation of advanced crew procedures development techniques

NASA Technical Reports Server (NTRS)

Arbet, J. D.; Benbow, R. L.; Evans, M. E.; Mangiaracina, A. A.; Mcgavern, J. L.; Spangler, M. C.; Tatum, I. C.

1976-01-01

An operational computer program, the Procedures and Performance Program (PPP) which operates in conjunction with the Phase I Shuttle Procedures Simulator to provide a procedures recording and crew/vehicle performance monitoring capability was developed. A technical synopsis of each task resulting in the development of the Procedures and Performance Program is provided. Conclusions and recommendations for action leading to the improvements in production of crew procedures development and crew training support are included. The PPP provides real-time CRT displays and post-run hardcopy output of procedures, difference procedures, performance data, parametric analysis data, and training script/training status data. During post-run, the program is designed to support evaluation through the reconstruction of displays to any point in time. A permanent record of the simulation exercise can be obtained via hardcopy output of the display data and via transfer to the Generalized Documentation Processor (GDP). Reference procedures data may be transferred from the GDP to the PPP. Interface is provided with the all digital trajectory program, the Space Vehicle Dynamics Simulator (SVDS) to support initial procedures timeline development.

Dynamic simulation of the effect of soft toric contact lenses movement on retinal image quality.

PubMed

Niu, Yafei; Sarver, Edwin J; Stevenson, Scott B; Marsack, Jason D; Parker, Katrina E; Applegate, Raymond A

2008-04-01

To report the development of a tool designed to dynamically simulate the effect of soft toric contact lens movement on retinal image quality, initial findings on three eyes, and the next steps to be taken to improve the utility of the tool. Three eyes of two subjects wearing soft toric contact lenses were cyclopleged with 1% cyclopentolate and 2.5% phenylephrine. Four hundred wavefront aberration measurements over a 5-mm pupil were recorded during soft contact lens wear at 30 Hz using a complete ophthalmic analysis system aberrometer. Each wavefront error measurement was input into Visual Optics Laboratory (version 7.15, Sarver and Associates, Inc.) to generate a retinal simulation of a high contrast log MAR visual acuity chart. The individual simulations were combined into a single dynamic movie using a custom MatLab PsychToolbox program. Visual acuity was measured for each eye reading the movie with best cycloplegic spectacle correction through a 3-mm artificial pupil to minimize the influence of the eyes' uncorrected aberrations. Comparison of the simulated acuity was made to values recorded while the subject read unaberrated charts with contact lenses through a 5-mm artificial pupil. For one study eye, average acuity was the same as the natural contact lens viewing condition. For the other two study eyes visual acuity of the best simulation was more than one line worse than natural viewing conditions. Dynamic simulation of retinal image quality, although not yet perfect, is a promising technique for visually illustrating the optical effects on image quality because of the movements of alignment-sensitive corrections.

Discrimination between native and intentionally misfolded conformations of proteins: ES/IS, a new method for calculating conformational free energy that uses both dynamics simulations with an explicit solvent and an implicit solvent continuum model.

PubMed

Vorobjev, Y N; Almagro, J C; Hermans, J

1998-09-01

A new method for calculating the total conformational free energy of proteins in water solvent is presented. The method consists of a relatively brief simulation by molecular dynamics with explicit solvent (ES) molecules to produce a set of microstates of the macroscopic conformation. Conformational energy and entropy are obtained from the simulation, the latter in the quasi-harmonic approximation by analysis of the covariance matrix. The implicit solvent (IS) dielectric continuum model is used to calculate the average solvation free energy as the sum of the free energies of creating the solute-size hydrophobic cavity, of the van der Waals solute-solvent interactions, and of the polarization of water solvent by the solute's charges. The reliability of the solvation free energy depends on a number of factors: the details of arrangement of the protein's charges, especially those near the surface; the definition of the molecular surface; and the method chosen for solving the Poisson equation. Molecular dynamics simulation in explicit solvent relaxes the protein's conformation and allows polar surface groups to assume conformations compatible with interaction with solvent, while averaging of internal energy and solvation free energy tend to enhance the precision. Two recently developed methods--SIMS, for calculation of a smooth invariant molecular surface, and FAMBE, for solution of the Poisson equation via a fast adaptive multigrid boundary element--have been employed. The SIMS and FAMBE programs scale linearly with the number of atoms. SIMS is superior to Connolly's MS (molecular surface) program: it is faster, more accurate, and more stable, and it smooths singularities of the molecular surface. Solvation free energies calculated with these two programs do not depend on molecular position or orientation and are stable along a molecular dynamics trajectory. We have applied this method to calculate the conformational free energy of native and intentionally misfolded globular conformations of proteins (the EMBL set of deliberately misfolded proteins) and have obtained good discrimination in favor of the native conformations in all instances.

Biodiesel Research : Alternative Fuels & Life-Cycle Engineering Program : November 29, 2006 to November 28, 2011

DOT National Transportation Integrated Search

2011-12-20

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

A simulation model for wind energy storage systems. Volume 1: Technical report

NASA Technical Reports Server (NTRS)

Warren, A. W.; Edsinger, R. W.; Chan, Y. K.

1977-01-01

A comprehensive computer program for the modeling of wind energy and storage systems utilizing any combination of five types of storage (pumped hydro, battery, thermal, flywheel and pneumatic) was developed. The level of detail of Simulation Model for Wind Energy Storage (SIMWEST) is consistent with a role of evaluating the economic feasibility as well as the general performance of wind energy systems. The software package consists of two basic programs and a library of system, environmental, and load components. The first program is a precompiler which generates computer models (in FORTRAN) of complex wind source storage application systems, from user specifications using the respective library components. The second program provides the techno-economic system analysis with the respective I/O, the integration of systems dynamics, and the iteration for conveyance of variables. SIMWEST program, as described, runs on the UNIVAC 1100 series computers.

A simulation model for wind energy storage systems. Volume 2: Operation manual

NASA Technical Reports Server (NTRS)

Warren, A. W.; Edsinger, R. W.; Burroughs, J. D.

1977-01-01

A comprehensive computer program (SIMWEST) developed for the modeling of wind energy/storage systems utilizing any combination of five types of storage (pumped hydro, battery, thermal, flywheel, and pneumatic) is described. Features of the program include: a precompiler which generates computer models (in FORTRAN) of complex wind source/storage/application systems, from user specifications using the respective library components; a program which provides the techno-economic system analysis with the respective I/O the integration of system dynamics, and the iteration for conveyance of variables; and capability to evaluate economic feasibility as well as general performance of wind energy systems. The SIMWEST operation manual is presented and the usage of the SIMWEST program and the design of the library components are described. A number of example simulations intended to familiarize the user with the program's operation is given along with a listing of each SIMWEST library subroutine.

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

NASA Astrophysics Data System (ADS)

Neumann, Philipp; Bian, Xin

2017-11-01

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

Network Speech Systems Technology Program.

DTIC Science & Technology

1980-09-30

ognized that the lumped-speaker approximation could be extended even more generally to include cases of combined circuit-switched speech and packet...based on these tables. The first function is an im- portant element of the more general task of system control for a switched network, which in...programs are in preparation, as described below, for both steady-state evaluation and dynamic performance simulation of the algorithm in general

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

Treesearch

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

2000-01-01

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

Studying Turbulence Using Numerical Simulation Databases. Part 6; Proceedings of the 1996 Summer Program

NASA Technical Reports Server (NTRS)

1996-01-01

Topics considered include: New approach to turbulence modeling; Second moment closure analysis of the backstep flow database; Prediction of the backflow and recovery regions in the backward facing step at various Reynolds numbers; Turbulent flame propagation in partially premixed flames; Ensemble averaged dynamic modeling. Also included a study of the turbulence structures of wall-bounded shear flows; Simulation and modeling of the elliptic streamline flow.

CFD Modelling of a Quadrupole Vortex Inside a Cylindrical Channel for Research into Advanced Hybrid Rocket Designs

NASA Astrophysics Data System (ADS)

Godfrey, B.; Majdalani, J.

2014-11-01

This study relies on computational fluid dynamics (CFD) tools to analyse a possible method for creating a stable quadrupole vortex within a simulated, circular-port, cylindrical rocket chamber. A model of the vortex generator is created in a SolidWorks CAD program and then the grid is generated using the Pointwise mesh generation software. The non-reactive flowfield is simulated using an open source computational program, Stanford University Unstructured (SU2). Subsequent analysis and visualization are performed using ParaView. The vortex generation approach that we employ consists of four tangentially injected monopole vortex generators that are arranged symmetrically with respect to the center of the chamber in such a way to produce a quadrupole vortex with a common downwash. The present investigation focuses on characterizing the flow dynamics so that future investigations can be undertaken with increasing levels of complexity. Our CFD simulations help to elucidate the onset of vortex filaments within the monopole tubes, and the evolution of quadrupole vortices downstream of the injection faceplate. Our results indicate that the quadrupole vortices produced using the present injection pattern can become quickly unstable to the extent of dissipating soon after being introduced into simulated rocket chamber. We conclude that a change in the geometrical configuration will be necessary to produce more stable quadrupoles.

Mechanisms test bed math model modification and simulation support

NASA Technical Reports Server (NTRS)

Gilchrist, Andrea C.; Tobbe, Patrick A.

1995-01-01

This report summarizes the work performed under contract NAS8-38771 in support of the Marshall Space Flight Center Six Degree of Freedom Motion Facility and Flight Robotics Laboratory. The contract activities included the development of the two flexible body and Remote Manipulator System simulations, Dynamic Overhead Target Simulator control system and operating software, Global Positioning System simulation, and Manipulator Coupled Spacecraft Controls Testbed. Technical support was also provided for the Lightning Imaging Sensor and Solar X-Ray Imaging programs. The cover sheets and introductory sections for the documentation written under this contract are provided as an appendix.

Dynamic analysis of astronaut motions in microgravity: Applications for Extravehicular Activity (EVA)

NASA Technical Reports Server (NTRS)

Newman, Dava J.

1995-01-01

Simulations of astronaut motions during extravehicular activity (EVA) tasks were performed using computational multibody dynamics methods. The application of computational dynamic simulation to EVA was prompted by the realization that physical microgravity simulators have inherent limitations: viscosity in neutral buoyancy tanks; friction in air bearing floors; short duration for parabolic aircraft; and inertia and friction in suspension mechanisms. These limitations can mask critical dynamic effects that later cause problems during actual EVA's performed in space. Methods of formulating dynamic equations of motion for multibody systems are discussed with emphasis on Kane's method, which forms the basis of the simulations presented herein. Formulation of the equations of motion for a two degree of freedom arm is presented as an explicit example. The four basic steps in creating the computational simulations were: system description, in which the geometry, mass properties, and interconnection of system bodies are input to the computer; equation formulation based on the system description; inverse kinematics, in which the angles, velocities, and accelerations of joints are calculated for prescribed motion of the endpoint (hand) of the arm; and inverse dynamics, in which joint torques are calculated for a prescribed motion. A graphical animation and data plotting program, EVADS (EVA Dynamics Simulation), was developed and used to analyze the results of the simulations that were performed on a Silicon Graphics Indigo2 computer. EVA tasks involving manipulation of the Spartan 204 free flying astronomy payload, as performed during Space Shuttle mission STS-63 (February 1995), served as the subject for two dynamic simulations. An EVA crewmember was modeled as a seven segment system with an eighth segment representing the massive payload attached to the hand. For both simulations, the initial configuration of the lower body (trunk, upper leg, and lower leg) was a neutral microgravity posture. In the first simulation, the payload was manipulated around a circular trajectory of 0.15 m radius in 10 seconds. It was found that the wrist joint theoretically exceeded its ulnal deviation limit by as much as 49. 8 deg and was required to exert torques as high as 26 N-m to accomplish the task, well in excess of the wrist physiological limit of 12 N-m. The largest torque in the first simulation, 52 N-m, occurred in the ankle joint. To avoid these problems, the second simulation placed the arm in a more comfortable initial position and the radius and speed of the circular trajectory were reduced by half. As a result, the joint angles and torques were reduced to values well within their physiological limits. In particular, the maximum wrist torque for the second simulation was only 3 N-m and the maximum ankle torque was only 6 N-m.

FSD- FLEXIBLE SPACECRAFT DYNAMICS

NASA Technical Reports Server (NTRS)

Fedor, J. V.

1994-01-01

The Flexible Spacecraft Dynamics and Control program (FSD) was developed to aid in the simulation of a large class of flexible and rigid spacecraft. FSD is extremely versatile and can be used in attitude dynamics and control analysis as well as in-orbit support of deployment and control of spacecraft. FSD has been used to analyze the in-orbit attitude performance and antenna deployment of the RAE and IMP class satellites, and the HAWKEYE, SCATHA, EXOS-B, and Dynamics Explorer flight programs. FSD is applicable to inertially-oriented spinning, earth oriented, or gravity gradient stabilized spacecraft. The spacecraft flexibility is treated in a continuous manner (instead of finite element) by employing a series of shape functions for the flexible elements. Torsion, bending, and three flexible modes can be simulated for every flexible element. FSD can handle up to ten tubular elements in an arbitrary orientation. FSD is appropriate for studies involving the active control of pointed instruments, with options for digital PID (proportional, integral, derivative) error feedback controllers and control actuators such as thrusters and momentum wheels. The input to FSD is in four parts: 1) Orbit Construction FSD calculates a Keplerian orbit with environmental effects such as drag, magnetic torque, solar pressure, thermal effects, and thruster adjustments; or the user can supply a GTDS format orbit tape for a particular satellite/time-span; 2) Control words - for options such as gravity gradient effects, control torques, and integration ranges; 3) Mathematical descriptions of spacecraft, appendages, and control systems- including element geometry, properties, attitudes, libration damping, tip mass inertia, thermal expansion, magnetic tracking, and gimbal simulation options; and 4) Desired state variables to output, i.e., geometries, bending moments, fast Fourier transform plots, gimbal rotation, filter vectors, etc. All FSD input is of free format, namelist construction. FSD is written in FORTRAN 77, PASCAL, and MACRO assembler for batch execution and has been implemented on a DEC VAX series computer operating under VMS. The PASCAL and MACRO routines (in addition to the FORTRAN program) are supplied as both source and object code, so the PASCAL compiler is not required for implementation. This program was last updated in 1985.

Sediment dynamics in the Adriatic Sea investigated with coupled models

USGS Publications Warehouse

Sherwood, Christopher R.; Book, Jeffrey W.; Carniel, Sandro; Cavaleri, Luigi; Chiggiato, Jacopo; Das, Himangshu; Doyle, James D.; Harris, Courtney K.; Niedoroda, Alan W.; Perkins, Henry; Poulain, Pierre-Marie; Pullen, Julie; Reed, Christopher W.; Russo, Aniello; Sclavo, Mauro; Signell, Richard P.; Traykovski, Peter A.; Warner, John C.

2004-01-01

Several large research programs focused on the Adriatic Sea in winter 2002-2003, making it an exciting place for sediment dynamics modelers (Figure 1). Investigations of atmospheric forcing and oceanic response (including wave generation and propagation, water-mass formation, stratification, and circulation), suspended material, bottom boundary layer dynamics, bottom sediment, and small-scale stratigraphy were performed by European and North American researchers participating in several projects. The goal of EuroSTRATAFORM researchers is to improve our ability to understand and simulate the physical processes that deliver sediment to the marine environment and generate stratigraphic signatures. Scientists involved in the Po and Apennine Sediment Transport and Accumulation (PASTA) experiment benefited from other major research programs including ACE (Adriatic Circulation Experiment), DOLCE VITA (Dynamics of Localized Currents and Eddy Variability in the Adriatic), EACE (the Croatian East Adriatic Circulation Experiment project), WISE (West Istria Experiment), and ADRICOSM (Italian nowcasting and forecasting) studies.

Girsanov reweighting for path ensembles and Markov state models

NASA Astrophysics Data System (ADS)

Donati, L.; Hartmann, C.; Keller, B. G.

2017-06-01

The sensitivity of molecular dynamics on changes in the potential energy function plays an important role in understanding the dynamics and function of complex molecules. We present a method to obtain path ensemble averages of a perturbed dynamics from a set of paths generated by a reference dynamics. It is based on the concept of path probability measure and the Girsanov theorem, a result from stochastic analysis to estimate a change of measure of a path ensemble. Since Markov state models (MSMs) of the molecular dynamics can be formulated as a combined phase-space and path ensemble average, the method can be extended to reweight MSMs by combining it with a reweighting of the Boltzmann distribution. We demonstrate how to efficiently implement the Girsanov reweighting in a molecular dynamics simulation program by calculating parts of the reweighting factor "on the fly" during the simulation, and we benchmark the method on test systems ranging from a two-dimensional diffusion process and an artificial many-body system to alanine dipeptide and valine dipeptide in implicit and explicit water. The method can be used to study the sensitivity of molecular dynamics on external perturbations as well as to reweight trajectories generated by enhanced sampling schemes to the original dynamics.

Review of NASA's (National Aeronautics and Space Administration) Numerical Aerodynamic Simulation Program

NASA Technical Reports Server (NTRS)

1984-01-01

NASA has planned a supercomputer for computational fluid dynamics research since the mid-1970's. With the approval of the Numerical Aerodynamic Simulation Program as a FY 1984 new start, Congress requested an assessment of the program's objectives, projected short- and long-term uses, program design, computer architecture, user needs, and handling of proprietary and classified information. Specifically requested was an examination of the merits of proceeding with multiple high speed processor (HSP) systems contrasted with a single high speed processor system. The panel found NASA's objectives and projected uses sound and the projected distribution of users as realistic as possible at this stage. The multiple-HSP, whereby new, more powerful state-of-the-art HSP's would be integrated into a flexible network, was judged to present major advantages over any single HSP system.

Genetic algorithms and genetic programming for multiscale modeling: Applications in materials science and chemistry and advances in scalability

NASA Astrophysics Data System (ADS)

Sastry, Kumara Narasimha

2007-03-01

Effective and efficient rnultiscale modeling is essential to advance both the science and synthesis in a, wide array of fields such as physics, chemistry, materials science; biology, biotechnology and pharmacology. This study investigates the efficacy and potential of rising genetic algorithms for rnultiscale materials modeling and addresses some of the challenges involved in designing competent algorithms that solve hard problems quickly, reliably and accurately. In particular, this thesis demonstrates the use of genetic algorithms (GAs) and genetic programming (GP) in multiscale modeling with the help of two non-trivial case studies in materials science and chemistry. The first case study explores the utility of genetic programming (GP) in multi-timescaling alloy kinetics simulations. In essence, GP is used to bridge molecular dynamics and kinetic Monte Carlo methods to span orders-of-magnitude in simulation time. Specifically, GP is used to regress symbolically an inline barrier function from a limited set of molecular dynamics simulations to enable kinetic Monte Carlo that simulate seconds of real time. Results on a non-trivial example of vacancy-assisted migration on a surface of a face-centered cubic (fcc) Copper-Cobalt (CuxCo 1-x) alloy show that GP predicts all barriers with 0.1% error from calculations for less than 3% of active configurations, independent of type of potentials used to obtain the learning set of barriers via molecular dynamics. The resulting method enables 2--9 orders-of-magnitude increase in real-time dynamics simulations taking 4--7 orders-of-magnitude less CPU time. The second case study presents the application of multiobjective genetic algorithms (MOGAs) in multiscaling quantum chemistry simulations. Specifically, MOGAs are used to bridge high-level quantum chemistry and semiempirical methods to provide accurate representation of complex molecular excited-state and ground-state behavior. Results on ethylene and benzene---two common building blocks in organic chemistry---indicate that MOGAs produce High-quality semiempirical methods that (1) are stable to small perturbations, (2) yield accurate configuration energies on untested and critical excited states, and (3) yield ab initio quality excited-state dynamics. The proposed method enables simulations of more complex systems to realistic, multi-picosecond timescales, well beyond previous attempts or expectation of human experts, and 2--3 orders-of-magnitude reduction in computational cost. While the two applications use simple evolutionary operators, in order to tackle more complex systems, their scalability and limitations have to be investigated. The second part of the thesis addresses some of the challenges involved with a successful design of genetic algorithms and genetic programming for multiscale modeling. The first issue addressed is the scalability of genetic programming, where facetwise models are built to assess the population size required by GP to ensure adequate supply of raw building blocks and also to ensure accurate decision-making between competing building blocks. This study also presents a design of competent genetic programming, where traditional fixed recombination operators are replaced by building and sampling probabilistic models of promising candidate programs. The proposed scalable GP, called extended compact GP (eCGP), combines the ideas from extended compact genetic algorithm (eCGA) and probabilistic incremental program evolution (PIPE) and adaptively identifies, propagates and exchanges important subsolutions of a search problem. Results show that eCGP scales cubically with problem size on both GP-easy and GP-hard problems. Finally, facetwise models are developed to explore limitations of scalability of MOGAs, where the scalability of multiobjective algorithms in reliably maintaining Pareto-optimal solutions is addressed. The results show that even when the building blocks are accurately identified, massive multimodality of the search problems can easily overwhelm the nicher (diversity preserving operator) and lead to exponential scale-up. Facetwise models are developed, which incorporate the combined effects of model accuracy, decision making, and sub-structure supply, as well as the effect of niching on the population sizing, to predict a limit on the growth rate of a maximum number of sub-structures that can compete in the two objectives to circumvent the failure of the niching method. The results show that if the number of competing building blocks between multiple objectives is less than the proposed limit, multiobjective GAs scale-up polynomially with the problem size on boundedly-difficult problems.

POLYANA-A tool for the calculation of molecular radial distribution functions based on Molecular Dynamics trajectories

NASA Astrophysics Data System (ADS)

Dimitroulis, Christos; Raptis, Theophanes; Raptis, Vasilios

2015-12-01

We present an application for the calculation of radial distribution functions for molecular centres of mass, based on trajectories generated by molecular simulation methods (Molecular Dynamics, Monte Carlo). When designing this application, the emphasis was placed on ease of use as well as ease of further development. In its current version, the program can read trajectories generated by the well-known DL_POLY package, but it can be easily extended to handle other formats. It is also very easy to 'hack' the program so it can compute intermolecular radial distribution functions for groups of interaction sites rather than whole molecules.

Robust Adaptive Dynamic Programming of Two-Player Zero-Sum Games for Continuous-Time Linear Systems.

PubMed

Fu, Yue; Fu, Jun; Chai, Tianyou

2015-12-01

In this brief, an online robust adaptive dynamic programming algorithm is proposed for two-player zero-sum games of continuous-time unknown linear systems with matched uncertainties, which are functions of system outputs and states of a completely unknown exosystem. The online algorithm is developed using the policy iteration (PI) scheme with only one iteration loop. A new analytical method is proposed for convergence proof of the PI scheme. The sufficient conditions are given to guarantee globally asymptotic stability and suboptimal property of the closed-loop system. Simulation studies are conducted to illustrate the effectiveness of the proposed method.

NASA aerodynamics program

NASA Technical Reports Server (NTRS)

Holmes, Bruce J.; Schairer, Edward; Hicks, Gary; Wander, Stephen; Blankson, Isiaiah; Rose, Raymond; Olson, Lawrence; Unger, George

1990-01-01

Presented here is a comprehensive review of the following aerodynamics elements: computational methods and applications, computational fluid dynamics (CFD) validation, transition and turbulence physics, numerical aerodynamic simulation, drag reduction, test techniques and instrumentation, configuration aerodynamics, aeroacoustics, aerothermodynamics, hypersonics, subsonic transport/commuter aviation, fighter/attack aircraft and rotorcraft.

Draper Station Analysis Tool

NASA Technical Reports Server (NTRS)

Bedrossian, Nazareth; Jang, Jiann-Woei; McCants, Edward; Omohundro, Zachary; Ring, Tom; Templeton, Jeremy; Zoss, Jeremy; Wallace, Jonathan; Ziegler, Philip

2011-01-01

Draper Station Analysis Tool (DSAT) is a computer program, built on commercially available software, for simulating and analyzing complex dynamic systems. Heretofore used in designing and verifying guidance, navigation, and control systems of the International Space Station, DSAT has a modular architecture that lends itself to modification for application to spacecraft or terrestrial systems. DSAT consists of user-interface, data-structures, simulation-generation, analysis, plotting, documentation, and help components. DSAT automates the construction of simulations and the process of analysis. DSAT provides a graphical user interface (GUI), plus a Web-enabled interface, similar to the GUI, that enables a remotely located user to gain access to the full capabilities of DSAT via the Internet and Webbrowser software. Data structures are used to define the GUI, the Web-enabled interface, simulations, and analyses. Three data structures define the type of analysis to be performed: closed-loop simulation, frequency response, and/or stability margins. DSAT can be executed on almost any workstation, desktop, or laptop computer. DSAT provides better than an order of magnitude improvement in cost, schedule, and risk assessment for simulation based design and verification of complex dynamic systems.

Analysis of Factors Influencing Hydration Site Prediction Based on Molecular Dynamics Simulations

PubMed Central

2015-01-01

Water contributes significantly to the binding of small molecules to proteins in biochemical systems. Molecular dynamics (MD) simulation based programs such as WaterMap and WATsite have been used to probe the locations and thermodynamic properties of hydration sites at the surface or in the binding site of proteins generating important information for structure-based drug design. However, questions associated with the influence of the simulation protocol on hydration site analysis remain. In this study, we use WATsite to investigate the influence of factors such as simulation length and variations in initial protein conformations on hydration site prediction. We find that 4 ns MD simulation is appropriate to obtain a reliable prediction of the locations and thermodynamic properties of hydration sites. In addition, hydration site prediction can be largely affected by the initial protein conformations used for MD simulations. Here, we provide a first quantification of this effect and further indicate that similar conformations of binding site residues (RMSD < 0.5 Å) are required to obtain consistent hydration site predictions. PMID:25252619

The use of real-time, hardware-in-the-loop simulation in the design and development of the new Hughes HS601 spacecraft attitude control system

NASA Technical Reports Server (NTRS)

Slafer, Loren I.

1989-01-01

Realtime simulation and hardware-in-the-loop testing is being used extensively in all phases of the design, development, and testing of the attitude control system (ACS) for the new Hughes HS601 satellite bus. Realtime, hardware-in-the-loop simulation, integrated with traditional analysis and pure simulation activities is shown to provide a highly efficient and productive overall development program. Implementation of high fidelity simulations of the satellite dynamics and control system algorithms, capable of real-time execution (using applied Dynamics International's System 100), provides a tool which is capable of being integrated with the critical flight microprocessor to create a mixed simulation test (MST). The MST creates a highly accurate, detailed simulated on-orbit test environment, capable of open and closed loop ACS testing, in which the ACS design can be validated. The MST is shown to provide a valuable extension of traditional test methods. A description of the MST configuration is presented, including the spacecraft dynamics simulation model, sensor and actuator emulators, and the test support system. Overall system performance parameters are presented. MST applications are discussed; supporting ACS design, developing on-orbit system performance predictions, flight software development and qualification testing (augmenting the traditional software-based testing), mission planning, and a cost-effective subsystem-level acceptance test. The MST is shown to provide an ideal tool in which the ACS designer can fly the spacecraft on the ground.

Fluid Dynamics of Underwater Flight in Sea Butterflies: Insights from Computational Modeling

NASA Astrophysics Data System (ADS)

Zhou, Zhuoyu; Mittal, Rajat; Yen, Jeannette; Webster, Donald

2014-11-01

Sea butterflies such as Limacine helicina swim by flapping their wing-like parapodia, in a stroke that exhibits a clap-and-fling type kinematics as well as a strong interaction between the parapodia and the body of the animal at the end of downstroke. We used numerical simulations based on videogrammetric data to examine the fluid dynamics and force generation associated with this swimming motion. The unsteady lift-generating mechanism of clap-and-fling results in a sawtooth trajectory with a characteristic ``wobble'' in pitch. We employ coupled flow-body-dynamics simulations to model the free-swimming motion of the organism and explore the efficiency of propulsion as well the factors such as shell weight, that affect its sawtooth swimming trajectory. This work is funded by NSF Grant 1246317 from the Division of Polar Programs.

The design and implementation of CRT displays in the TCV real-time simulation

NASA Technical Reports Server (NTRS)

Leavitt, J. B.; Tariq, S. I.; Steinmetz, G. G.

1975-01-01

The design and application of computer graphics to the Terminal Configured Vehicle (TCV) program were described. A Boeing 737-100 series aircraft was modified with a second flight deck and several computers installed in the passenger cabin. One of the elements in support of the TCV program is a sophisticated simulation system developed to duplicate the operation of the aft flight deck. This facility consists of an aft flight deck simulator, equipped with realistic flight instrumentation, a CDC 6600 computer, and an Adage graphics terminal; this terminal presents to the simulator pilot displays similar to those used on the aircraft with equivalent man-machine interactions. These two displays form the primary flight instrumentation for the pilot and are dynamic images depicting critical flight information. The graphics terminal is a high speed interactive refresh-type graphics system. To support the cockpit display, two remote CRT's were wired in parallel with two of the Adage scopes.

NEW IMPROVEMENTS TO MFIRE TO ENHANCE FIRE MODELING CAPABILITIES.

PubMed

Zhou, L; Smith, A C; Yuan, L

2016-06-01

NIOSH's mine fire simulation program, MFIRE, is widely accepted as a standard for assessing and predicting the impact of a fire on the mine ventilation system and the spread of fire contaminants in coal and metal/nonmetal mines, which has been used by U.S. and international companies to simulate fires for planning and response purposes. MFIRE is a dynamic, transient-state, mine ventilation network simulation program that performs normal planning calculations. It can also be used to analyze ventilation networks under thermal and mechanical influence such as changes in ventilation parameters, external influences such as changes in temperature, and internal influences such as a fire. The program output can be used to analyze the effects of these influences on the ventilation system. Since its original development by Michigan Technological University for the Bureau of Mines in the 1970s, several updates have been released over the years. In 2012, NIOSH completed a major redesign and restructuring of the program with the release of MFIRE 3.0. MFIRE's outdated FORTRAN programming language was replaced with an object-oriented C++ language and packaged into a dynamic link library (DLL). However, the MFIRE 3.0 release made no attempt to change or improve the fire modeling algorithms inherited from its previous version, MFIRE 2.20. This paper reports on improvements that have been made to the fire modeling capabilities of MFIRE 3.0 since its release. These improvements include the addition of fire source models of the t-squared fire and heat release rate curve data file, the addition of a moving fire source for conveyor belt fire simulations, improvement of the fire location algorithm, and the identification and prediction of smoke rollback phenomena. All the improvements discussed in this paper will be termed as MFIRE 3.1 and released by NIOSH in the near future.

Using logic programming for modeling the one-carbon metabolism network to study the impact of folate deficiency on methylation processes.

PubMed

Gnimpieba, Etienne Z; Eveillard, Damien; Guéant, Jean-Louis; Chango, Abalo

2011-08-01

Dynamical modeling is an accurate tool for describing the dynamic regulation of one-carbon metabolism (1CM) with emphasis on the alteration of DNA methylation and/or dUMP methylation into dTMP. Using logic programming we present a comprehensive and adaptative mathematical model to study the impact of folate deficiency, including folate transport and enzymes activities. 5-Methyltetrahydrofolate (5mTHF) uptake and DNA and dUMP methylation were studied by simulating nutritional 5mTHF deficiency and methylenetetrahydrofolate reductase (MTHFR) gene defects. Both conditions had distinct effects on 1CM metabolite synthesis. Simulating severe 5mTHF deficiency (25% of normal levels) modulated 11 metabolites. However, simulating a severe decrease in MTHFR activity (25% of normal activity) modulated another set of metabolites. Two oscillations of varying amplitude were observed at the steady state for DNA methylation with severe 5mTHF deficiency, and the dUMP/dTMP ratio reached a steady state after 2 h, compared to 2.5 h for 100% 5mTHF. MTHFR activity with 25% of V(max) resulted in an increased methylated DNA pool after half an hour. We observed a deviation earlier in the profile compared to 50% and 100% V(max). For dUMP methylation, the highest level was observed with 25%, suggesting a low rate of dUMP methylation into dTMP with 25% of MTHFR activity. In conclusion, using logic programming we were able to construct the 1CM for analyzing the dynamic system behavior. This model may be used to refine biological interpretations of data or as a tool that can provide new hypotheses for pathogenesis.

Hydrated Ordinary Portland Cement as a Carbonic Cement: The Mechanisms, Dynamics, and Implications of Self-Sealing and CO 2 Resistance in Wellbore Cements

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

Guthrie, George Drake Jr.; Pawar, Rajesh J.; Carey, James William

2017-07-28

This report analyzes the dynamics and mechanisms of the interactions of carbonated brine with hydrated Portland cement. The analysis is based on a recent set of comprehensive reactive-transport simulations, and it relies heavily on the synthesis of the body of work on wellbore integrity that we have conducted for the Carbon Storage Program over the past decade.

Real-Time and High-Fidelity Simulation Environment for Autonomous Ground Vehicle Dynamics

DTIC Science & Technology

2013-08-01

Propulsion Laboratory California Institute of Technology Paramsothy Jayakumar , Ph.D. U.S. Army TARDEC Jim Overholt, Ph.D. U.S. Air Force...NUMBER 5b. GRANT NUMBER 5c. PROGRAM ELEMENT NUMBER 6. AUTHOR(S) Paramsothy Jayakumar ; Jim Overholt; Calvin Kuo; Abhi Jain; Havard Grip 5d. PROJECT...Dynamics, Cameron, et al. UNCLASSIFIED Page 10 of 11 REFERENCES [1] P. Jayakumar , W. Smith, B. A. Ross, R. Jategoankar and K. Konarzewski

Single Particle Jumps in Sheared SiO2

NASA Astrophysics Data System (ADS)

McMahon, Sean; Vollmayr-Lee, Katharina; Cookmeyer, Jonathan; Horbach, Juergen

We study the dynamics of a sheared glass via molecular dynamics simulations. Using the BKS potential we simulate the strong glass former SiO2. The system is initially well equilibrated at a high temperature, then quenched to a temperature below the glass transition, and, after a waiting time at the desired low temperature, sheared with constant strain rate. We present preliminary results of an analysis of single particle trajectories of the sheared glass. We acknowledge the support via NSF REU Grant #PHY-1156964, DoD ASSURE program, and NSF-MRI CHE-1229354 as part of the MERCURY high-performance computer consortium. We thank G.P. Shrivastav, Ch. Scherer and B. Temelso.

Study of the dynamics of orbital assemblies including interactions with geometrical appendages

NASA Technical Reports Server (NTRS)

Ness, D. J.

1972-01-01

The complete equations for the Unified Flexible Spacecraft Simulation (UFSS) program developed for the NASA/MSFC are presented. This general purpose simulation program is based on an algorithm which utilizes the digital computer to synthesize the dynamic and kinematic equations for a topological tree configuration of N interconnected bodies (the interconnected system of bodies forms no closed loops), the terminal members of which may be flexible. Necessary input quantities to the dynamic subroutine include the mass and inertia properties of each body and the flexible characteristics of each terminal member in addition to the specification, for each body, of those bodies to which it connects. This latter description involves the specification of the number of rotational degrees of freedom at each interconnection along with the associated position vectors defining these connections relative to the mass centers of the bodies involved. These position vectors can be input as time-varying functions if desired, thus affording the capability of studying the effects of time-varying hinge locations. Springs and dampers are assumed to act at each interconnection and structural damping in the flexible terminal members is included in the form of equivalent viscous damping.

Process simulation and dynamic control for marine oily wastewater treatment using UV irradiation.

PubMed

Jing, Liang; Chen, Bing; Zhang, Baiyu; Li, Pu

2015-09-15

UV irradiation and advanced oxidation processes have been recently regarded as promising solutions in removing polycyclic aromatic hydrocarbons (PAHs) from marine oily wastewater. However, such treatment methods are generally not sufficiently understood in terms of reaction mechanisms, process simulation and process control. These deficiencies can drastically hinder their application in shipping and offshore petroleum industries which produce bilge/ballast water and produced water as the main streams of marine oily wastewater. In this study, the factorial design of experiment was carried out to investigate the degradation mechanism of a typical PAH, namely naphthalene, under UV irradiation in seawater. Based on the experimental results, a three-layer feed-forward artificial neural network simulation model was developed to simulate the treatment process and to forecast the removal performance. A simulation-based dynamic mixed integer nonlinear programming (SDMINP) approach was then proposed to intelligently control the treatment process by integrating the developed simulation model, genetic algorithm and multi-stage programming. The applicability and effectiveness of the developed approach were further tested though a case study. The experimental results showed that the influences of fluence rate and temperature on the removal of naphthalene were greater than those of salinity and initial concentration. The developed simulation model could well predict the UV-induced removal process under varying conditions. The case study suggested that the SDMINP approach, with the aid of the multi-stage control strategy, was able to significantly reduce treatment cost when comparing to the traditional single-stage process optimization. The developed approach and its concept/framework have high potential of applicability in other environmental fields where a treatment process is involved and experimentation and modeling are used for process simulation and control. Copyright © 2015 Elsevier Ltd. All rights reserved.

Full-Scale Crash Test and Finite Element Simulation of a Composite Prototype Helicopter

NASA Technical Reports Server (NTRS)

Jackson, Karen E.; Fasanella, Edwin L.; Boitnott, Richard L.; Lyle, Karen H.

2003-01-01

A full-scale crash test of a prototype composite helicopter was performed at the Impact Dynamics Research Facility at NASA Langley Research Center in 1999 to obtain data for validation of a finite element crash simulation. The helicopter was the flight test article built by Sikorsky Aircraft during the Advanced Composite Airframe Program (ACAP). The composite helicopter was designed to meet the stringent Military Standard (MIL-STD-1290A) crashworthiness criteria and was outfitted with two crew and two troop seats and four anthropomorphic dummies. The test was performed at 38-ft/s vertical and 32.5-ft/s horizontal velocity onto a rigid surface. An existing modal-vibration model of the Sikorsky ACAP helicopter was converted into a model suitable for crash simulation. A two-stage modeling approach was implemented and an external user-defined subroutine was developed to represent the complex landing gear response. The crash simulation was executed with a nonlinear, explicit transient dynamic finite element code. Predictions of structural deformation and failure, the sequence of events, and the dynamic response of the airframe structure were generated and the numerical results were correlated with the experimental data to validate the simulation. The test results, the model development, and the test-analysis correlation are described.

eSBMTools 1.0: enhanced native structure-based modeling tools.

PubMed

Lutz, Benjamin; Sinner, Claude; Heuermann, Geertje; Verma, Abhinav; Schug, Alexander

2013-11-01

Molecular dynamics simulations provide detailed insights into the structure and function of biomolecular systems. Thus, they complement experimental measurements by giving access to experimentally inaccessible regimes. Among the different molecular dynamics techniques, native structure-based models (SBMs) are based on energy landscape theory and the principle of minimal frustration. Typically used in protein and RNA folding simulations, they coarse-grain the biomolecular system and/or simplify the Hamiltonian resulting in modest computational requirements while achieving high agreement with experimental data. eSBMTools streamlines running and evaluating SBM in a comprehensive package and offers high flexibility in adding experimental- or bioinformatics-derived restraints. We present a software package that allows setting up, modifying and evaluating SBM for both RNA and proteins. The implemented workflows include predicting protein complexes based on bioinformatics-derived inter-protein contact information, a standardized setup of protein folding simulations based on the common PDB format, calculating reaction coordinates and evaluating the simulation by free-energy calculations with weighted histogram analysis method or by phi-values. The modules interface with the molecular dynamics simulation program GROMACS. The package is open source and written in architecture-independent Python2. http://sourceforge.net/projects/esbmtools/. alexander.schug@kit.edu. Supplementary data are available at Bioinformatics online.

Exploring the Dynamics of Cell Processes through Simulations of Fluorescence Microscopy Experiments

PubMed Central

Angiolini, Juan; Plachta, Nicolas; Mocskos, Esteban; Levi, Valeria

2015-01-01

Fluorescence correlation spectroscopy (FCS) methods are powerful tools for unveiling the dynamical organization of cells. For simple cases, such as molecules passively moving in a homogeneous media, FCS analysis yields analytical functions that can be fitted to the experimental data to recover the phenomenological rate parameters. Unfortunately, many dynamical processes in cells do not follow these simple models, and in many instances it is not possible to obtain an analytical function through a theoretical analysis of a more complex model. In such cases, experimental analysis can be combined with Monte Carlo simulations to aid in interpretation of the data. In response to this need, we developed a method called FERNET (Fluorescence Emission Recipes and Numerical routines Toolkit) based on Monte Carlo simulations and the MCell-Blender platform, which was designed to treat the reaction-diffusion problem under realistic scenarios. This method enables us to set complex geometries of the simulation space, distribute molecules among different compartments, and define interspecies reactions with selected kinetic constants, diffusion coefficients, and species brightness. We apply this method to simulate single- and multiple-point FCS, photon-counting histogram analysis, raster image correlation spectroscopy, and two-color fluorescence cross-correlation spectroscopy. We believe that this new program could be very useful for predicting and understanding the output of fluorescence microscopy experiments. PMID:26039162

An undergraduate laboratory activity on molecular dynamics simulations.

PubMed

Spitznagel, Benjamin; Pritchett, Paige R; Messina, Troy C; Goadrich, Mark; Rodriguez, Juan

2016-01-01

Vision and Change [AAAS, 2011] outlines a blueprint for modernizing biology education by addressing conceptual understanding of key concepts, such as the relationship between structure and function. The document also highlights skills necessary for student success in 21st century Biology, such as the use of modeling and simulation. Here we describe a laboratory activity that allows students to investigate the dynamic nature of protein structure and function through the use of a modeling technique known as molecular dynamics (MD). The activity takes place over two lab periods that are 3 hr each. The first lab period unpacks the basic approach behind MD simulations, beginning with the kinematic equations that all bioscience students learn in an introductory physics course. During this period students are taught rudimentary programming skills in Python while guided through simple modeling exercises that lead up to the simulation of the motion of a single atom. In the second lab period students extend concepts learned in the first period to develop skills in the use of expert MD software. Here students simulate and analyze changes in protein conformation resulting from temperature change, solvation, and phosphorylation. The article will describe how these activities can be carried out using free software packages, including Abalone and VMD/NAMD. © 2016 The International Union of Biochemistry and Molecular Biology.

Potential human cholesterol esterase inhibitor design: benefits from the molecular dynamics simulations and pharmacophore modeling studies.

PubMed

John, Shalini; Thangapandian, Sundarapandian; Lee, Keun Woo

2012-01-01

Human pancreatic cholesterol esterase (hCEase) is one of the lipases found to involve in the digestion of large and broad spectrum of substrates including triglycerides, phospholipids, cholesteryl esters, etc. The presence of bile salts is found to be very important for the activation of hCEase. Molecular dynamic simulations were performed for the apoform and bile salt complexed form of hCEase using the co-ordinates of two bile salts from bovine CEase. The stability of the systems throughout the simulation time was checked and two representative structures from the highly populated regions were selected using cluster analysis. These two representative structures were used in pharmacophore model generation. The generated pharmacophore models were validated and used in database screening. The screened hits were refined for their drug-like properties based on Lipinski's rule of five and ADMET properties. The drug-like compounds were further refined by molecular docking simulation using GOLD program based on the GOLD fitness score, mode of binding, and molecular interactions with the active site amino acids. Finally, three hits of novel scaffolds were selected as potential leads to be used in novel and potent hCEase inhibitor design. The stability of binding modes and molecular interactions of these final hits were re-assured by molecular dynamics simulations.

Attitude dynamic of spin-stabilized satellites with flexible appendages

NASA Technical Reports Server (NTRS)

Renard, M. L.

1973-01-01

Equations of motion and computer programs have been developed for analyzing the motion of a spin-stabilized spacecraft having long, flexible appendages. Stability charts were derived, or can be redrawn with the desired accuracy for any particular set of design parameters. Simulation graphs of variables of interest are readily obtainable on line using program FLEXAT. Finally, applications to actual satellites, such as UK-4 and IMP-1 have been considered.

Validation of Magnetic Resonance Thermometry by Computational Fluid Dynamics

NASA Astrophysics Data System (ADS)

Rydquist, Grant; Owkes, Mark; Verhulst, Claire M.; Benson, Michael J.; Vanpoppel, Bret P.; Burton, Sascha; Eaton, John K.; Elkins, Christopher P.

2016-11-01

Magnetic Resonance Thermometry (MRT) is a new experimental technique that can create fully three-dimensional temperature fields in a noninvasive manner. However, validation is still required to determine the accuracy of measured results. One method of examination is to compare data gathered experimentally to data computed with computational fluid dynamics (CFD). In this study, large-eddy simulations have been performed with the NGA computational platform to generate data for a comparison with previously run MRT experiments. The experimental setup consisted of a heated jet inclined at 30° injected into a larger channel. In the simulations, viscosity and density were scaled according to the local temperature to account for differences in buoyant and viscous forces. A mesh-independent study was performed with 5 mil-, 15 mil- and 45 mil-cell meshes. The program Star-CCM + was used to simulate the complete experimental geometry. This was compared to data generated from NGA. Overall, both programs show good agreement with the experimental data gathered with MRT. With this data, the validity of MRT as a diagnostic tool has been shown and the tool can be used to further our understanding of a range of flows with non-trivial temperature distributions.

Understanding the interfacial chain dynamics of fiber-reinforced polymer composite

NASA Astrophysics Data System (ADS)

Goswami, Monojoy; Carrillo, Jan-Michael; Naskar, Amit; Sumpter, Bobby

The polymer-fiber interface plays a major role in determining the structural and dynamical properties of fiber reinforced composite materials. We utilized LAMMPS MD package to understand the interfacial properties at the nanoscale. Coarse-grained flexible polymer chains are introduced to compare the various structures and dynamics of the polymer chains. Our preliminary simulation study shows that the rigidity of the polymer chain affects the interfacial morphology and dynamics of the chain on a flat surface. In this work, we identified the `immobile inter-phase' morphology and relate it to rheological properties. We calculated the viscoelastic properties, e.g., shear modulus and storage modulus, which are compared with experiments. MD simulations are used to show the variation of viscoelastic properties with polymer volume fraction. The nanoscale segmental and chain relaxation are calculated from the MD simulations and compared to the experimental data. These observations will be able to identify the fundamental physics behind the effect of the polymer-fiber interactions and orientation of the fiber to the overall rheological properties of the fiber reinforced polymer matrix. Funding for the project was provided by ORNLs Laboratory Directed Research and Development (LDRD) program.

Sop-GPU: accelerating biomolecular simulations in the centisecond timescale using graphics processors.

PubMed

Zhmurov, A; Dima, R I; Kholodov, Y; Barsegov, V

2010-11-01

Theoretical exploration of fundamental biological processes involving the forced unraveling of multimeric proteins, the sliding motion in protein fibers and the mechanical deformation of biomolecular assemblies under physiological force loads is challenging even for distributed computing systems. Using a C(α)-based coarse-grained self organized polymer (SOP) model, we implemented the Langevin simulations of proteins on graphics processing units (SOP-GPU program). We assessed the computational performance of an end-to-end application of the program, where all the steps of the algorithm are running on a GPU, by profiling the simulation time and memory usage for a number of test systems. The ∼90-fold computational speedup on a GPU, compared with an optimized central processing unit program, enabled us to follow the dynamics in the centisecond timescale, and to obtain the force-extension profiles using experimental pulling speeds (v(f) = 1-10 μm/s) employed in atomic force microscopy and in optical tweezers-based dynamic force spectroscopy. We found that the mechanical molecular response critically depends on the conditions of force application and that the kinetics and pathways for unfolding change drastically even upon a modest 10-fold increase in v(f). This implies that, to resolve accurately the free energy landscape and to relate the results of single-molecule experiments in vitro and in silico, molecular simulations should be carried out under the experimentally relevant force loads. This can be accomplished in reasonable wall-clock time for biomolecules of size as large as 10(5) residues using the SOP-GPU package. © 2010 Wiley-Liss, Inc.

CHARMM-GUI Input Generator for NAMD, GROMACS, AMBER, OpenMM, and CHARMM/OpenMM Simulations Using the CHARMM36 Additive Force Field

DOE PAGES

Lee, Jumin; Cheng, Xi; Swails, Jason M.; ...

2015-11-12

Here we report that proper treatment of nonbonded interactions is essential for the accuracy of molecular dynamics (MD) simulations, especially in studies of lipid bilayers. The use of the CHARMM36 force field (C36 FF) in different MD simulation programs can result in disagreements with published simulations performed with CHARMM due to differences in the protocols used to treat the long-range and 1-4 nonbonded interactions. In this study, we systematically test the use of the C36 lipid FF in NAMD, GROMACS, AMBER, OpenMM, and CHARMM/OpenMM. A wide range of Lennard-Jones (LJ) cutoff schemes and integrator algorithms were tested to find themore » optimal simulation protocol to best match bilayer properties of six lipids with varying acyl chain saturation and head groups. MD simulations of a 1,2-dipalmitoyl-sn-phosphatidylcholine (DPPC) bilayer were used to obtain the optimal protocol for each program. MD simulations with all programs were found to reasonably match the DPPC bilayer properties (surface area per lipid, chain order parameters, and area compressibility modulus) obtained using the standard protocol used in CHARMM as well as from experiments. The optimal simulation protocol was then applied to the other five lipid simulations and resulted in excellent agreement between results from most simulation programs as well as with experimental data. AMBER compared least favorably with the expected membrane properties, which appears to be due to its use of the hard-truncation in the LJ potential versus a force-based switching function used to smooth the LJ potential as it approaches the cutoff distance. The optimal simulation protocol for each program has been implemented in CHARMM-GUI. This protocol is expected to be applicable to the remainder of the additive C36 FF including the proteins, nucleic acids, carbohydrates, and small molecules.« less

CHARMM-GUI Input Generator for NAMD, GROMACS, AMBER, OpenMM, and CHARMM/OpenMM Simulations Using the CHARMM36 Additive Force Field.

PubMed

Lee, Jumin; Cheng, Xi; Swails, Jason M; Yeom, Min Sun; Eastman, Peter K; Lemkul, Justin A; Wei, Shuai; Buckner, Joshua; Jeong, Jong Cheol; Qi, Yifei; Jo, Sunhwan; Pande, Vijay S; Case, David A; Brooks, Charles L; MacKerell, Alexander D; Klauda, Jeffery B; Im, Wonpil

2016-01-12

Proper treatment of nonbonded interactions is essential for the accuracy of molecular dynamics (MD) simulations, especially in studies of lipid bilayers. The use of the CHARMM36 force field (C36 FF) in different MD simulation programs can result in disagreements with published simulations performed with CHARMM due to differences in the protocols used to treat the long-range and 1-4 nonbonded interactions. In this study, we systematically test the use of the C36 lipid FF in NAMD, GROMACS, AMBER, OpenMM, and CHARMM/OpenMM. A wide range of Lennard-Jones (LJ) cutoff schemes and integrator algorithms were tested to find the optimal simulation protocol to best match bilayer properties of six lipids with varying acyl chain saturation and head groups. MD simulations of a 1,2-dipalmitoyl-sn-phosphatidylcholine (DPPC) bilayer were used to obtain the optimal protocol for each program. MD simulations with all programs were found to reasonably match the DPPC bilayer properties (surface area per lipid, chain order parameters, and area compressibility modulus) obtained using the standard protocol used in CHARMM as well as from experiments. The optimal simulation protocol was then applied to the other five lipid simulations and resulted in excellent agreement between results from most simulation programs as well as with experimental data. AMBER compared least favorably with the expected membrane properties, which appears to be due to its use of the hard-truncation in the LJ potential versus a force-based switching function used to smooth the LJ potential as it approaches the cutoff distance. The optimal simulation protocol for each program has been implemented in CHARMM-GUI. This protocol is expected to be applicable to the remainder of the additive C36 FF including the proteins, nucleic acids, carbohydrates, and small molecules.

Simulating shock-bubble interactions at water-gelatin interfaces

NASA Astrophysics Data System (ADS)

Adami, Stefan; Kaiser, Jakob; Bermejo-Moreno, Ivan; Adams, Nikolaus

2016-11-01

Biomedical problems are often driven by fluid dynamics, as in vivo organisms are usually composed of or filled with fluids that (strongly) affected their physics. Additionally, fluid dynamical effects can be used to enhance certain phenomena or destroy organisms. As examples, we highlight the benign potential of shockwave-driven kidney-stone lithotripsy or sonoporation (acoustic cavitation of microbubbles) to improve drug delivery into cells. During the CTR SummerProgram 2016 we have performed axisymmetric three-phase simulations of a shock hitting a gas bubble in water near a gelatin interface mimicking the fundamental process during sonoporation. We used our multi-resolution finite volume method with sharp interface representation (level-set), WENO-5 shock capturing and interface scale-separation and compared the results with a diffuse-interface method. Qualitatively our simulation results agree well with the reference. Due to the interface treatment the pressure profiles are sharper in our simulations and bubble collapse dynamics are predicted at shorter time-scales. Validation with free-field collapse (Rayleigh collapse) shows very good agreement. The project leading to this application has received funding from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (Grant agreement No 667483).

Simulating the Physical World

NASA Astrophysics Data System (ADS)

Berendsen, Herman J. C.

2004-06-01

The simulation of physical systems requires a simplified, hierarchical approach which models each level from the atomistic to the macroscopic scale. From quantum mechanics to fluid dynamics, this book systematically treats the broad scope of computer modeling and simulations, describing the fundamental theory behind each level of approximation. Berendsen evaluates each stage in relation to its applications giving the reader insight into the possibilities and limitations of the models. Practical guidance for applications and sample programs in Python are provided. With a strong emphasis on molecular models in chemistry and biochemistry, this book will be suitable for advanced undergraduate and graduate courses on molecular modeling and simulation within physics, biophysics, physical chemistry and materials science. It will also be a useful reference to all those working in the field. Additional resources for this title including solutions for instructors and programs are available online at www.cambridge.org/9780521835275. The first book to cover the wide range of modeling and simulations, from atomistic to the macroscopic scale, in a systematic fashion Providing a wealth of background material, it does not assume advanced knowledge and is eminently suitable for course use Contains practical examples and sample programs in Python

Accelerating sino-atrium computer simulations with graphic processing units.

PubMed

Zhang, Hong; Xiao, Zheng; Lin, Shien-fong

2015-01-01

Sino-atrial node cells (SANCs) play a significant role in rhythmic firing. To investigate their role in arrhythmia and interactions with the atrium, computer simulations based on cellular dynamic mathematical models are generally used. However, the large-scale computation usually makes research difficult, given the limited computational power of Central Processing Units (CPUs). In this paper, an accelerating approach with Graphic Processing Units (GPUs) is proposed in a simulation consisting of the SAN tissue and the adjoining atrium. By using the operator splitting method, the computational task was made parallel. Three parallelization strategies were then put forward. The strategy with the shortest running time was further optimized by considering block size, data transfer and partition. The results showed that for a simulation with 500 SANCs and 30 atrial cells, the execution time taken by the non-optimized program decreased 62% with respect to a serial program running on CPU. The execution time decreased by 80% after the program was optimized. The larger the tissue was, the more significant the acceleration became. The results demonstrated the effectiveness of the proposed GPU-accelerating methods and their promising applications in more complicated biological simulations.

Simulation requirements for the Large Deployable Reflector (LDR)

NASA Technical Reports Server (NTRS)

Soosaar, K.

1984-01-01

Simulation tools for the large deployable reflector (LDR) are discussed. These tools are often the transfer function variety equations. However, transfer functions are inadequate to represent time-varying systems for multiple control systems with overlapping bandwidths characterized by multi-input, multi-output features. Frequency domain approaches are the useful design tools, but a full-up simulation is needed. Because of the need for a dedicated computer for high frequency multi degree of freedom components encountered, non-real time smulation is preferred. Large numerical analysis software programs are useful only to receive inputs and provide output to the next block, and should be kept out of the direct loop of simulation. The following blocks make up the simulation. The thermal model block is a classical heat transfer program. It is a non-steady state program. The quasistatic block deals with problems associated with rigid body control of reflector segments. The steady state block assembles data into equations of motion and dynamics. A differential raytrace is obtained to establish a change in wave aberrations. The observation scene is described. The focal plane module converts the photon intensity impinging on it into electron streams or into permanent film records.

Microcomputer Simulation of Nonlinear Systems: From Oscillations to Chaos.

ERIC Educational Resources Information Center

Raw, Cecil J. G.; Stacey, Larry M.

1989-01-01

Presents two short microcomputer programs which illustrate features of nonlinear dynamics, including steady states, periodic oscillations, period doubling, and chaos. Logistic maps are explained, inclusion in undergraduate chemistry and physics courses to teach nonlinear equations is discussed, and applications in social and biological sciences…

Implementing optimal thinning strategies

Treesearch

Kurt H. Riitters; J. Douglas Brodie

1984-01-01

Optimal thinning regimes for achieving several management objectives were derived from two stand-growth simulators by dynamic programming. Residual mean tree volumes were then plotted against stand density management diagrams. The results supported the use of density management diagrams for comparing, checking, and implementing the results of optimization analyses....

Simulation studies using multibody dynamics code DART

NASA Technical Reports Server (NTRS)

Keat, James E.

1989-01-01

DART is a multibody dynamics code developed by Photon Research Associates for the Air Force Astronautics Laboratory (AFAL). The code is intended primarily to simulate the dynamics of large space structures, particularly during the deployment phase of their missions. DART integrates nonlinear equations of motion numerically. The number of bodies in the system being simulated is arbitrary. The bodies' interconnection joints can have an arbitrary number of degrees of freedom between 0 and 6. Motions across the joints can be large. Provision for simulating on-board control systems is provided. Conservation of energy and momentum, when applicable, are used to evaluate DART's performance. After a brief description of DART, studies made to test the program prior to its delivery to AFAL are described. The first is a large angle reorientating of a flexible spacecraft consisting of a rigid central hub and four flexible booms. Reorientation was accomplished by a single-cycle sine wave shape torque input. In the second study, an appendage, mounted on a spacecraft, was slewed through a large angle. Four closed-loop control systems provided control of this appendage and of the spacecraft's attitude. The third study simulated the deployment of the rim of a bicycle wheel configuration large space structure. This system contained 18 bodies. An interesting and unexpected feature of the dynamics was a pulsing phenomena experienced by the stays whole playout was used to control the deployment. A short description of the current status of DART is given.

Space life support engineering program

NASA Technical Reports Server (NTRS)

Seagrave, Richard C.

1991-01-01

This report covers the first six months of work performed under the NASA University Grant awarded to Iowa State University to perform research on two topics relating to the development of closed-loop long-term life support systems. A comprehensive study to develop software to simulate the dynamic operation of water reclamation systems in long-term closed-loop life support systems is being carried out as part of an overall program for the design of systems for a Mars voyage. This project is being done in parallel with a similar effort in the Department of Chemistry to develop durable accurate low-cost sensors for monitoring of trace chemical and biological species in recycled water supplies. Aspen-Plus software is being used on a group of high-performance workstations to develop the steady state descriptions for a number of existing technologies. Following completion, a dynamic simulation package will be developed for determining the response of such systems to changes in the metabolic needs of the crew and to upsets in system hardware performance.

Occupant Responses in a Full-Scale Crash Test of the Sikorsky ACAP Helicopter

NASA Technical Reports Server (NTRS)

Jackson, Karen E.; Fasanella, Edwin L.; Boitnott, Richard L.; McEntire, Joseph; Lewis, Alan

2002-01-01

A full-scale crash test of the Sikorsky Advanced Composite Airframe Program (ACAP) helicopter was performed in 1999 to generate experimental data for correlation with a crash simulation developed using an explicit nonlinear, transient dynamic finite element code. The airframe was the residual flight test hardware from the ACAP program. For the test, the aircraft was outfitted with two crew and two troop seats, and four anthropomorphic test dummies. While the results of the impact test and crash simulation have been documented fairly extensively in the literature, the focus of this paper is to present the detailed occupant response data obtained from the crash test and to correlate the results with injury prediction models. These injury models include the Dynamic Response Index (DRI), the Head Injury Criteria (HIC), the spinal load requirement defined in FAR Part 27.562(c), and a comparison of the duration and magnitude of the occupant vertical acceleration responses with the Eiband whole-body acceleration tolerance curve.

Identification of time-varying structural dynamic systems - An artificial intelligence approach

NASA Technical Reports Server (NTRS)

Glass, B. J.; Hanagud, S.

1992-01-01

An application of the artificial intelligence-derived methodologies of heuristic search and object-oriented programming to the problem of identifying the form of the model and the associated parameters of a time-varying structural dynamic system is presented in this paper. Possible model variations due to changes in boundary conditions or configurations of a structure are organized into a taxonomy of models, and a variant of best-first search is used to identify the model whose simulated response best matches that of the current physical structure. Simulated model responses are verified experimentally. An output-error approach is used in a discontinuous model space, and an equation-error approach is used in the parameter space. The advantages of the AI methods used, compared with conventional programming techniques for implementing knowledge structuring and inheritance, are discussed. Convergence conditions and example problems have been discussed. In the example problem, both the time-varying model and its new parameters have been identified when changes occur.

A cognitive and economic decision theory for examining cyber defense strategies.

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

Bier, Asmeret Brooke

Cyber attacks pose a major threat to modern organizations. Little is known about the social aspects of decision making among organizations that face cyber threats, nor do we have empirically-grounded models of the dynamics of cooperative behavior among vulnerable organizations. The effectiveness of cyber defense can likely be enhanced if information and resources are shared among organizations that face similar threats. Three models were created to begin to understand the cognitive and social aspects of cyber cooperation. The first simulated a cooperative cyber security program between two organizations. The second focused on a cyber security training program in which participantsmore » interact (and potentially cooperate) to solve problems. The third built upon the first two models and simulates cooperation between organizations in an information-sharing program.« less

Solar Pilot Plant, Phase I. Preliminary design report. Volume II, Book 2. Central receiver optical model users manual. CDRL item 2. [HELIAKI code

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

None

1977-05-01

HELIAKI is a FORTRAN computer program which simulates the optical/thermal performance of a central receiver solar thermal power plant for the dynamic conversion of solar-generated heat to electricity. The solar power plant which this program simulates consists of a field of individual sun tracking mirror units, or heliostats, redirecting sunlight into a cavity, called the receiver, mounted atop a tower. The program calculates the power retained by that cavity receiver at any point in time or the energy into the receiver over a year's time using a Monte Carlo ray trace technique to solve the multiple integral equations. An artist'smore » concept of this plant is shown.« less

Simulation of Ionic Aggregation and Ion Dynamics in Model Ionomers

NASA Astrophysics Data System (ADS)

Frischknecht, Amalie L.

2012-02-01

Ionomers, polymers containing a small fraction of covalently bound ionic groups, are of interest as possible electrolytes in batteries. A single-ion conducting polymer electrolyte would be safer and have higher efficiency than the currently-used liquid electrolytes. However, to date ionomeric materials do not have sufficiently high conductivities for practical application. This is most likely because the ions tend to form aggregates, leading to slow ion transport. A key question is therefore how molecular structure affects the ionic aggregation and ion dynamics. To probe these structure-property relationships, we have performed molecular simulations of a set of recently synthesized poly(ethylene-co-acrylic acid) copolymers and ionomers, with a focus on the morphology of the ionic aggregates. The ionomers have a precise, constant spacing of charged groups, making them ideal for direct comparisons with simulations. Ab initio calculations give insight into the expected coordination of cations with fragments of the ionomers. All-atom molecular dynamics (MD) simulations of the ionomer melt show aggregation of the ionic groups into extended string-like clusters. An extensive set of coarse-grained molecular dynamics simulations extend the results to longer times and larger length scales. The structure factors calculated from the MD simulations compare favorably with x-ray scattering data. Furthermore, the simulations give a detailed picture of the sizes, shapes, and composition of the ionic aggregates, and how they depend on polymer architecture. Implications for ion transport will be discussed. [Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

Integrated verification and testing system (IVTS) for HAL/S programs

NASA Technical Reports Server (NTRS)

Senn, E. H.; Ames, K. R.; Smith, K. A.

1983-01-01

The IVTS is a large software system designed to support user-controlled verification analysis and testing activities for programs written in the HAL/S language. The system is composed of a user interface and user command language, analysis tools and an organized data base of host system files. The analysis tools are of four major types: (1) static analysis, (2) symbolic execution, (3) dynamic analysis (testing), and (4) documentation enhancement. The IVTS requires a split HAL/S compiler, divided at the natural separation point between the parser/lexical analyzer phase and the target machine code generator phase. The IVTS uses the internal program form (HALMAT) between these two phases as primary input for the analysis tools. The dynamic analysis component requires some way to 'execute' the object HAL/S program. The execution medium may be an interpretive simulation or an actual host or target machine.

Temporal dynamics of the gut microbiota in people sharing a confined environment, a 520-day ground-based space simulation, MARS500.

PubMed

Turroni, Silvia; Rampelli, Simone; Biagi, Elena; Consolandi, Clarissa; Severgnini, Marco; Peano, Clelia; Quercia, Sara; Soverini, Matteo; Carbonero, Franck G; Bianconi, Giovanna; Rettberg, Petra; Canganella, Francesco; Brigidi, Patrizia; Candela, Marco

2017-03-24

The intestinal microbial communities and their temporal dynamics are gaining increasing interest due to the significant implications for human health. Recent studies have shown the dynamic behavior of the gut microbiota in free-living, healthy persons. To date, it is not known whether these dynamics are applicable during prolonged life sharing in a confined and controlled environment. The MARS500 project, the longest ground-based space simulation ever, provided us with a unique opportunity to trace the crew microbiota over 520 days of isolated confinement, such as that faced by astronauts in real long-term interplanetary space flights, and after returning to regular life, for a total of 2 years. According to our data, even under the strictly controlled conditions of an enclosed environment, the human gut microbiota is inherently dynamic, capable of shifting between different steady states, typically with rearrangements of autochthonous members. Notwithstanding a strong individuality in the overall gut microbiota trajectory, some key microbial components showed conserved temporal dynamics, with potential implications for the maintenance of a health-promoting, mutualistic microbiota configuration. Sharing life in a confined habitat does not affect the resilience of the individual gut microbial ecosystem, even in the long term. However, the temporal dynamics of certain microbiota components should be monitored when programming future mission simulations and real space flights, to prevent breakdowns in the metabolic and immunological homeostasis of the crewmembers.

Developing a Dynamic Pharmacophore Model for HIV-1 Integrase

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

Carlson, Heather A.; Masukawa, Keven M.; Rubins, Kathleen

2000-05-11

We present the first receptor-based pharmacophore model for HIV-1 integrase. The development of ''dynamic'' pharmacophore models is a new method that accounts for the inherent flexibility of the active site and aims to reduce the entropic penalties associated with binding a ligand. Furthermore, this new drug discovery method overcomes the limitation of an incomplete crystal structure of the target protein. A molecular dynamics (MD) simulation describes the flexibility of the uncomplexed protein. Many conformational models of the protein are saved from the MD simulations and used in a series of multi-unit search for interacting conformers (MUSIC) simulations. MUSIC is amore » multiple-copy minimization method, available in the BOSS program; it is used to determine binding regions for probe molecules containing functional groups that complement the active site. All protein conformations from the MD are overlaid, and conserved binding regions for the probe molecules are identified. Those conserved binding regions define the dynamic pharmacophore model. Here, the dynamic model is compared to known inhibitors of the integrase as well as a three-point, ligand-based pharmacophore model from the literature. Also, a ''static'' pharmacophore model was determined in the standard fashion, using a single crystal structure. Inhibitors thought to bind in the active site of HIV-1 integrase fit the dynamic model but not the static model. Finally, we have identified a set of compounds from the Available Chemicals Directory that fit the dynamic pharmacophore model, and experimental testing of the compounds has confirmed several new inhibitors.« less

Space Shuttle Plume Simulation Effect on Aerodynamics

NASA Technical Reports Server (NTRS)

Hair, L. M.

1978-01-01

Technology for simulating plumes in wind tunnel tests was not adequate to provide the required confidence in test data where plume induced aerodynamic effects might be significant. A broad research program was undertaken to correct the deficiency. Four tasks within the program are reported. Three of these tasks involve conducting experiments, related to three different aspects of the plume simulation problem: (1) base pressures; (2) lateral jet pressures; and (3) plume parameters. The fourth task involves collecting all of the base pressure test data generated during the program. Base pressures were measured on a classic cone ogive cylinder body as affected by the coaxial, high temperature exhaust plumes of a variety of solid propellant rockets. Valid data were obtained at supersonic freestream conditions but not at transonic. Pressure data related to lateral (separation) jets at M infinity = 4.5, for multiple clustered nozzles canted to the freestream and operating at high dynamic pressure ratios. All program goals were met although the model hardware was found to be large relative to the wind tunnel size so that operation was limited for some nozzle configurations.

A Simplified Finite Element Simulation for Straightening Process of Thin-Walled Tube

NASA Astrophysics Data System (ADS)

Zhang, Ziqian; Yang, Huilin

2017-12-01

The finite element simulation is an effective way for the study of thin-walled tube in the two cross rolls straightening process. To determine the accurate radius of curvature of the roll profile more efficiently, a simplified finite element model based on the technical parameters of an actual two cross roll straightening machine, was developed to simulate the complex straightening process. Then a dynamic simulation was carried out using ANSYS LS-DYNA program. The result implied that the simplified finite element model was reasonable for simulate the two cross rolls straightening process, and can be obtained the radius of curvature of the roll profile with the tube’s straightness 2 mm/m.

An expanded system simulation model for solar energy storage (technical report), volume 1

NASA Technical Reports Server (NTRS)

Warren, A. W.

1979-01-01

The simulation model for wind energy storage (SIMWEST) program now includes wind and/or photovoltaic systems utilizing any combination of five types of storage (pumped hydro, battery, thermal, flywheel and pneumatic) and is available for the UNIVAC 1100 series and the CDC 6000 series computers. The level of detail is consistent with a role of evaluating the economic feasibility as well as the general performance of wind and/or photovoltaic energy systems. The software package consists of two basic programs and a library of system, environmental, and load components. The first program is a precompiler which generates computer models (in FORTRAN) of complex wind and/or photovoltaic source/storage/application systems, from user specifications using the respective library components. The second program provides the techno-economic system analysis with the respective I/0, the integration of system dynamics, and the iteration for conveyance of variables.

Base Heating Sensitivity Study for a 4-Cluster Rocket Motor Configuration in Supersonic Freestream

NASA Technical Reports Server (NTRS)

Mehta, Manish; Canabal, Francisco; Tashakkor, Scott B.; Smith, Sheldon D.

2011-01-01

In support of launch vehicle base heating and pressure prediction efforts using the Loci-CHEM Navier-Stokes computational fluid dynamics solver, 35 numerical simulations of the NASA TND-1093 wind tunnel test have been modeled and analyzed. This test article is composed of four JP-4/LOX 500 lbf rocket motors exhausting into a Mach 2 - 3.5 wind tunnel at various ambient pressure conditions. These water-cooled motors are attached to a base plate of a standard missile forebody. We explore the base heating profiles for fully coupled finite-rate chemistry simulations, one-way coupled RAMP (Reacting And Multiphase Program using Method of Characteristics)-BLIMPJ (Boundary Layer Integral Matrix Program - Jet Version) derived solutions and variable and constant specific heat ratio frozen flow simulations. Variations in turbulence models, temperature boundary conditions and thermodynamic properties of the plume have been investigated at two ambient pressure conditions: 255 lb/sq ft (simulated low altitude) and 35 lb/sq ft (simulated high altitude). It is observed that the convective base heat flux and base temperature are most sensitive to the nozzle inner wall thermal boundary layer profile which is dependent on the wall temperature, boundary layer s specific energy and chemical reactions. Recovery shock dynamics and afterburning significantly influences convective base heating. Turbulence models and external nozzle wall thermal boundary layer profiles show less sensitivity to base heating characteristics. Base heating rates are validated for the highest fidelity solutions which show an agreement within +/-10% with respect to test data.

nMoldyn: a program package for a neutron scattering oriented analysis of molecular dynamics simulations.

PubMed

Róg, T; Murzyn, K; Hinsen, K; Kneller, G R

2003-04-15

We present a new implementation of the program nMoldyn, which has been developed for the computation and decomposition of neutron scattering intensities from Molecular Dynamics trajectories (Comp. Phys. Commun 1995, 91, 191-214). The new implementation extends the functionality of the original version, provides a much more convenient user interface (both graphical/interactive and batch), and can be used as a tool set for implementing new analysis modules. This was made possible by the use of a high-level language, Python, and of modern object-oriented programming techniques. The quantities that can be calculated by nMoldyn are the mean-square displacement, the velocity autocorrelation function as well as its Fourier transform (the density of states) and its memory function, the angular velocity autocorrelation function and its Fourier transform, the reorientational correlation function, and several functions specific to neutron scattering: the coherent and incoherent intermediate scattering functions with their Fourier transforms, the memory function of the coherent scattering function, and the elastic incoherent structure factor. The possibility to compute memory function is a new and powerful feature that allows to relate simulation results to theoretical studies. Copyright 2003 Wiley Periodicals, Inc. J Comput Chem 24: 657-667, 2003

Holistic irrigation water management approach based on stochastic soil water dynamics

NASA Astrophysics Data System (ADS)

Alizadeh, H.; Mousavi, S. J.

2012-04-01

Appreciating the essential gap between fundamental unsaturated zone transport processes and soil and water management due to low effectiveness of some of monitoring and modeling approaches, this study presents a mathematical programming model for irrigation management optimization based on stochastic soil water dynamics. The model is a nonlinear non-convex program with an economic objective function to address water productivity and profitability aspects in irrigation management through optimizing irrigation policy. Utilizing an optimization-simulation method, the model includes an eco-hydrological integrated simulation model consisting of an explicit stochastic module of soil moisture dynamics in the crop-root zone with shallow water table effects, a conceptual root-zone salt balance module, and the FAO crop yield module. Interdependent hydrology of soil unsaturated and saturated zones is treated in a semi-analytical approach in two steps. At first step analytical expressions are derived for the expected values of crop yield, total water requirement and soil water balance components assuming fixed level for shallow water table, while numerical Newton-Raphson procedure is employed at the second step to modify value of shallow water table level. Particle Swarm Optimization (PSO) algorithm, combined with the eco-hydrological simulation model, has been used to solve the non-convex program. Benefiting from semi-analytical framework of the simulation model, the optimization-simulation method with significantly better computational performance compared to a numerical Mote-Carlo simulation-based technique has led to an effective irrigation management tool that can contribute to bridging the gap between vadose zone theory and water management practice. In addition to precisely assessing the most influential processes at a growing season time scale, one can use the developed model in large scale systems such as irrigation districts and agricultural catchments. Accordingly, the model has been applied in Dasht-e-Abbas and Ein-khosh Fakkeh Irrigation Districts (DAID and EFID) of the Karkheh Basin in southwest of Iran. The area suffers from the water scarcity problem and therefore the trade-off between the level of deficit and economical profit should be assessed. Based on the results, while the maximum net benefit has been obtained for the stress-avoidance (SA) irrigation policy, the highest water profitability, defined by economical net benefit gained from unit irrigation water volume application, has been resulted when only about 60% of water used in the SA policy is applied.

Multi-scale simulations of droplets in generic time-dependent flows

NASA Astrophysics Data System (ADS)

Milan, Felix; Biferale, Luca; Sbragaglia, Mauro; Toschi, Federico

2017-11-01

We study the deformation and dynamics of droplets in time-dependent flows using a diffuse interface model for two immiscible fluids. The numerical simulations are at first benchmarked against analytical results of steady droplet deformation, and further extended to the more interesting case of time-dependent flows. The results of these time-dependent numerical simulations are compared against analytical models available in the literature, which assume the droplet shape to be an ellipsoid at all times, with time-dependent major and minor axis. In particular we investigate the time-dependent deformation of a confined droplet in an oscillating Couette flow for the entire capillary range until droplet break-up. In this way these multi component simulations prove to be a useful tool to establish from ``first principles'' the dynamics of droplets in complex flows involving multiple scales. European Union's Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie Grant Agreement No 642069. & European Research Council under the European Community's Seventh Framework Program, ERC Grant Agreement No 339032.

Hourly test reference weather data in the changing climate of Finland for building energy simulations.

PubMed

Jylhä, Kirsti; Ruosteenoja, Kimmo; Jokisalo, Juha; Pilli-Sihvola, Karoliina; Kalamees, Targo; Mäkelä, Hanna; Hyvönen, Reijo; Drebs, Achim

2015-09-01

Dynamic building energy simulations need hourly weather data as input. The same high temporal resolution is required for assessments of future heating and cooling energy demand. The data presented in this article concern current typical values and estimated future changes in outdoor air temperature, wind speed, relative humidity and global, diffuse and normal solar radiation components. Simulated annual and seasonal delivered energy consumptions for heating of spaces, heating of ventilation supply air and cooling of spaces in the current and future climatic conditions are also presented for an example house, with district heating and a mechanical space cooling system. We provide details on how the synthetic future weather files were created and utilised as input data for dynamic building energy simulations by the IDA Indoor Climate and Energy program and also for calculations of heating and cooling degree-day sums. The information supplied here is related to the research article titled "Energy demand for the heating and cooling of residential houses in Finland in a changing climate" [1].

Control system software, simulation, and robotic applications

NASA Technical Reports Server (NTRS)

Frisch, Harold P.

1991-01-01

All essential existing capabilities needed to create a man-machine interaction dynamics and performance (MMIDAP) capability are reviewed. The multibody system dynamics software program Order N DISCOS will be used for machine and musculo-skeletal dynamics modeling. The program JACK will be used for estimating and animating whole body human response to given loading situations and motion constraints. The basic elements of performance (BEP) task decomposition methodologies associated with the Human Performance Institute database will be used for performance assessment. Techniques for resolving the statically indeterminant muscular load sharing problem will be used for a detailed understanding of potential musculotendon or ligamentous fatigue, pain, discomfort, and trauma. The envisioned capacity is to be used for mechanical system design, human performance assessment, extrapolation of man/machine interaction test data, biomedical engineering, and soft prototyping within a concurrent engineering (CE) system.

Further Validation of Simulated Dynamic Interface Testing Techniques as a Tool in the Forecasting of Air Vehicle Deck Limits

DTIC Science & Technology

2010-01-01

UAV Autonomy program which includes intelligent reasoning for autonomy, technologies to enhance see and avoid capabilities, object identification ...along the ship’s base recovery course (BRC). The pilot then flies toward the stern of the ship, aligning his approach path with the ship’s lineup line...quiescent point identification . CONCLUSIONS The primary goal for conducting dynamic interface analysis is to expand existing operating envelopes and

Study on the Reduced Traffic Congestion Method Based on Dynamic Guidance Information

NASA Astrophysics Data System (ADS)

Li, Shu-Bin; Wang, Guang-Min; Wang, Tao; Ren, Hua-Ling; Zhang, Lin

2018-05-01

This paper studies how to generate the reasonable information of travelers’ decision in real network. This problem is very complex because the travelers’ decision is constrained by different human behavior. The network conditions can be predicted by using the advanced dynamic OD (Origin-Destination, OD) estimation techniques. Based on the improved mesoscopic traffic model, the predictable dynamic traffic guidance information can be obtained accurately. A consistency algorithm is designed to investigate the travelers’ decision by simulating the dynamic response to guidance information. The simulation results show that the proposed method can provide the best guidance information. Further, a case study is conducted to verify the theoretical results and to draw managerial insights into the potential of dynamic guidance strategy in improving traffic performance. Supported by National Natural Science Foundation of China under Grant Nos. 71471104, 71771019, 71571109, and 71471167; The University Science and Technology Program Funding Projects of Shandong Province under Grant No. J17KA211; The Project of Public Security Department of Shandong Province under Grant No. GATHT2015-236; The Major Social and Livelihood Special Project of Jinan under Grant No. 20150905

A Special Topic From Nuclear Reactor Dynamics for the Undergraduate Physics Curriculum

ERIC Educational Resources Information Center

Sevenich, R. A.

1977-01-01

Presents an intuitive derivation of the point reactor equations followed by formulation of equations for inverse and direct kinetics which are readily programmed on a digital computer. Suggests several computer simulations involving the effect of control rod motion on reactor power. (MLH)

Analysis, Modeling, and Simulation (AMS) testbed framework for Dynamic Mobility Applications (DMA) and Active Transportation and Demand Management (ATDM) programs.

DOT National Transportation Integrated Search

1997-08-01

A Regional ITS/CVO Coordination Plan outlines a strategy for the deployment of Intelligent Transportation Systems (ITS)/Commercial Vehicle Operations (CVO) technologies by a group of states with common economic and transportation needs. The Coordinat...

Experiments in cooperative-arm object manipulation with a two-armed free-flying robot. Ph.D. Thesis

NASA Technical Reports Server (NTRS)

Koningstein, Ross

1990-01-01

Developing computed-torque controllers for complex manipulator systems using current techniques and tools is difficult because they address the issues pertinent to simulation, as opposed to control. A new formulation of computed-torque (CT) control that leads to an automated computer-torque robot controller program is presented. This automated tool is used for simulations and experimental demonstrations of endpoint and object control from a free-flying robot. A new computed-torque formulation states the multibody control problem in an elegant, homogeneous, and practical form. A recursive dynamics algorithm is presented that numerically evaluates kinematics and dynamics terms for multibody systems given a topological description. Manipulators may be free-flying, and may have closed-chain constraints. With the exception of object squeeze-force control, the algorithm does not deal with actuator redundancy. The algorithm is used to implement an automated 2D computed-torque dynamics and control package that allows joint, endpoint, orientation, momentum, and object squeeze-force control. This package obviates the need for hand-derivation of kinematics and dynamics, and is used for both simulation and experimental control. Endpoint control experiments are performed on a laboratory robot that has two arms to manipulate payloads, and uses an air bearing to achieve very-low drag characteristics. Simulations and experimental data for endpoint and object controllers are presented for the experimental robot - a complex dynamic system. There is a certain rather wide set of conditions under which CT endpoint controllers can neglect robot base accelerations (but not motions) and achieve comparable performance including base accelerations in the model. The regime over which this simplification holds is explored by simulation and experiment.

A System Dynamics Model for Planning Cardiovascular Disease Interventions

PubMed Central

Homer, Jack; Evans, Elizabeth; Zielinski, Ann

2010-01-01

Planning programs for the prevention and treatment of cardiovascular disease (CVD) is a challenge to every community that wants to make the best use of its limited resources. Selecting programs that provide the greatest impact is difficult because of the complex set of causal pathways and delays that link risk factors to CVD. We describe a system dynamics simulation model developed for a county health department that incorporates and tracks the effects of those risk factors over time on both first-time and recurrent events. We also describe how the model was used to evaluate the potential impacts of various intervention strategies for reducing the county's CVD burden and present the results of those policy tests. PMID:20167899

Stability analysis using SDSA tool

NASA Astrophysics Data System (ADS)

Goetzendorf-Grabowski, Tomasz; Mieszalski, Dawid; Marcinkiewicz, Ewa

2011-11-01

The SDSA (Simulation and Dynamic Stability Analysis) application is presented as a tool for analysing the dynamic characteristics of the aircraft just in the conceptual design stage. SDSA is part of the CEASIOM (Computerized Environment for Aircraft Synthesis and Integrated Optimization Methods) software environment which was developed within the SimSAC (Simulating Aircraft Stability And Control Characteristics for Use in Conceptual Design) project, funded by the European Commission 6th Framework Program. SDSA can also be used as stand alone software, and integrated with other design and optimisation systems using software wrappers. This paper focuses on the main functionalities of SDSA and presents both computational and free flight experimental results to compare and validate the presented software. Two aircraft are considered, the EADS Ranger 2000 and the Warsaw University designed PW-6 glider. For the two cases considered here the SDSA software is shown to be an excellent tool for predicting dynamic characteristics of an aircraft.

A Flying Qualities Study of Longitudinal Long-Term Dynamics of Hypersonic Planes

NASA Technical Reports Server (NTRS)

Cox, Timothy H.; Sachs, G.; Knoll, A.; Stich, R.

1995-01-01

The NASA Dryden Flight Research Center and the Technical University of Munich are cooperating in a research program to assess the impact of unstable long-term dynamics on the flying qualities of planes in hypersonic flight. These flying qualities issues are being investigated with a dedicated flight simulator for hypersonic vehicles located at NASA Dryden. Several NASA research pilots have flown the simulator through well defined steady-level turns with varying phugoid and height mode instabilities. The data collected include Pilot ratings and comments, performance measurements, and Pilot workload measurements. The results presented in this paper include design guidelines for height and Phugoid mode instabilities, an evaluation of the tapping method used to measure pilot workload, a discussion of techniques developed by the pilots to control large instabilities, and a discussion of how flying qualities of unstable long-term dynamics influence control Power design requirements.

A flying qualities study of longitudinal long-term dynamics of hypersonic planes

NASA Technical Reports Server (NTRS)

Cox, T.; Sachs, G.; Knoll, A.; Stich, R.

1995-01-01

The NASA Dryden Flight Research Center and the Technical University of Munich are cooperating in a research program to assess the impact of unstable long-term dynamics on the flying qualities of planes in hypersonic flight. These flying qualities issues are being investigated with a dedicated flight simulator for hypersonic vehicles located at NASA Dryden. Several NASA research pilots have flown the simulator through well-defined steady-level turns with varying phugoid and height mode instabilities. Th data collected include pilot ratings and comments, performance measurements, and pilot workload measurements. The results presented in this paper include design guidelines for height and phugoid mode instabilities, an evaluation of the tapping method used to measure pilot workload, a discussion of techniques developed by the pilots to control large instabilities, and a discussion of how flying qualities of unstable long-term dynamics influence control power design requirements.

Material Model Evaluation of a Composite Honeycomb Energy Absorber

NASA Technical Reports Server (NTRS)

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

2012-01-01

A study was conducted to evaluate four different material models in predicting the dynamic crushing response of solid-element-based models of a composite honeycomb energy absorber, designated the Deployable Energy Absorber (DEA). Dynamic crush tests of three DEA components were simulated using the nonlinear, explicit transient dynamic code, LS-DYNA . In addition, a full-scale crash test of an MD-500 helicopter, retrofitted with DEA blocks, was simulated. The four material models used to represent the DEA included: *MAT_CRUSHABLE_FOAM (Mat 63), *MAT_HONEYCOMB (Mat 26), *MAT_SIMPLIFIED_RUBBER/FOAM (Mat 181), and *MAT_TRANSVERSELY_ANISOTROPIC_CRUSHABLE_FOAM (Mat 142). Test-analysis calibration metrics included simple percentage error comparisons of initial peak acceleration, sustained crush stress, and peak compaction acceleration of the DEA components. In addition, the Roadside Safety Verification and Validation Program (RSVVP) was used to assess similarities and differences between the experimental and analytical curves for the full-scale crash test.

Molecular Dynamics Simulations of Hugoniot Relations for Poly[methyl methacrylate

DTIC Science & Technology

2011-11-01

A Method for Atomistic Simulations of Shocked Materials. Physical Review E 2000, 63, 016121. 5. Plimpton , S . Fast Parallel Algorithms for Short...5c. PROGRAM ELEMENT NUMBER 6. AUTHOR( S ) Tanya L. Chantawansri, Edward F. C. Byrd, Betsy M. Rice, and Jan W. Andzelm 5d. PROJECT NUMBER 5e. TASK...NUMBER 5f. WORK UNIT NUMBER 7. PERFORMING ORGANIZATION NAME( S ) AND ADDRESS(ES) U.S. Army Research Laboratory ATTN: RDRL-WMM-G Aberdeen

Forest management and economics

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

Buongiorno, J.; Gilless, J.K.

1987-01-01

This volume provides a survey of quantitative methods, guiding the reader through formulation and analysis of models that address forest management problems. The authors use simple mathematics, graphics, and short computer programs to explain each method. Emphasizing applications, they discuss linear, integer, dynamic, and goal programming; simulation; network modeling; and econometrics, as these relate to problems of determining economic harvest schedules in even-aged and uneven-aged forests, the evaluation of forest policies, multiple-objective decision making, and more.

Complex disruption effect of natural polyphenols on Bcl-2-Bax: molecular dynamics simulation and essential dynamics study.

PubMed

Verma, Sharad; Singh, Amit; Mishra, Abha

2015-01-01

Apoptosis (programmed cell death) is a process by which cells died after completing physiological function or after a severe genetic damage. Apoptosis is mainly regulated by the Bcl-2 family of proteins. Anti apoptotic protein Bcl-2 prevents the Bax activation/oligomerization to form heterodimer which is responsible for release of the cytochrome c from mitochondria to the cytosol in response to death signal. Quercetin and taxifolin (natural polyphenols) efficiently bound to hydrophobic groove of Bcl-2 and altered the structure by inducing conformational changes. Taxifolin was found more efficient when compared to quercetin in terms of interaction energy and collapse of hydrophobic groove. Taxifolin and quercetin were found to dissociate the Bcl-2-Bax complex during 12 ns MD simulation. The effect of taxifolin and quercetin was, further validated by the MD simulation of ligand-unbound Bcl-2-Bax which showed stability during the simulation. Obatoclax (an inhibitor of Bcl-2) had no significant dissociation effect on Bcl-2-Bax during simulation which favored the previous experimental results and disruption effect of taxifolin and quercetin.

SimPackJ/S: a web-oriented toolkit for discrete event simulation

NASA Astrophysics Data System (ADS)

Park, Minho; Fishwick, Paul A.

2002-07-01

SimPackJ/S is the JavaScript and Java version of SimPack, which means SimPackJ/S is a collection of JavaScript and Java libraries and executable programs for computer simulations. The main purpose of creating SimPackJ/S is that we allow existing SimPack users to expand simulation areas and provide future users with a freeware simulation toolkit to simulate and model a system in web environments. One of the goals for this paper is to introduce SimPackJ/S. The other goal is to propose translation rules for converting C to JavaScript and Java. Most parts demonstrate the translation rules with examples. In addition, we discuss a 3D dynamic system model and overview an approach to 3D dynamic systems using SimPackJ/S. We explain an interface between SimPackJ/S and the 3D language--Virtual Reality Modeling Language (VRML). This paper documents how to translate C to JavaScript and Java and how to utilize SimPackJ/S within a 3D web environment.

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

PubMed

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

2017-08-01

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

Constant-pH Molecular Dynamics Simulations for Large Biomolecular Systems

DOE PAGES

Radak, Brian K.; Chipot, Christophe; Suh, Donghyuk; ...

2017-11-07

We report that an increasingly important endeavor is to develop computational strategies that enable molecular dynamics (MD) simulations of biomolecular systems with spontaneous changes in protonation states under conditions of constant pH. The present work describes our efforts to implement the powerful constant-pH MD simulation method, based on a hybrid nonequilibrium MD/Monte Carlo (neMD/MC) technique within the highly scalable program NAMD. The constant-pH hybrid neMD/MC method has several appealing features; it samples the correct semigrand canonical ensemble rigorously, the computational cost increases linearly with the number of titratable sites, and it is applicable to explicit solvent simulations. The present implementationmore » of the constant-pH hybrid neMD/MC in NAMD is designed to handle a wide range of biomolecular systems with no constraints on the choice of force field. Furthermore, the sampling efficiency can be adaptively improved on-the-fly by adjusting algorithmic parameters during the simulation. Finally, illustrative examples emphasizing medium- and large-scale applications on next-generation supercomputing architectures are provided.« less

Constant-pH Molecular Dynamics Simulations for Large Biomolecular Systems

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

Radak, Brian K.; Chipot, Christophe; Suh, Donghyuk

We report that an increasingly important endeavor is to develop computational strategies that enable molecular dynamics (MD) simulations of biomolecular systems with spontaneous changes in protonation states under conditions of constant pH. The present work describes our efforts to implement the powerful constant-pH MD simulation method, based on a hybrid nonequilibrium MD/Monte Carlo (neMD/MC) technique within the highly scalable program NAMD. The constant-pH hybrid neMD/MC method has several appealing features; it samples the correct semigrand canonical ensemble rigorously, the computational cost increases linearly with the number of titratable sites, and it is applicable to explicit solvent simulations. The present implementationmore » of the constant-pH hybrid neMD/MC in NAMD is designed to handle a wide range of biomolecular systems with no constraints on the choice of force field. Furthermore, the sampling efficiency can be adaptively improved on-the-fly by adjusting algorithmic parameters during the simulation. Finally, illustrative examples emphasizing medium- and large-scale applications on next-generation supercomputing architectures are provided.« less

Dynamic Model of the BIO-Plex Air Revitalization System

NASA Technical Reports Server (NTRS)

Finn, Cory; Meyers, Karen; Duffield, Bruce; Luna, Bernadette (Technical Monitor)

2000-01-01

The BIO-Plex facility will need to support a variety of life support system designs and operation strategies. These systems will be tested and evaluated in the BIO-Plex facility. An important goal of the life support program is to identify designs that best meet all size and performance constraints for a variety of possible future missions. Integrated human testing is a necessary step in reaching this goal. System modeling and analysis will also play an important role in this endeavor. Currently, simulation studies are being used to estimate air revitalization buffer and storage requirements in order to develop the infrastructure requirements of the BIO-Plex facility. Simulation studies are also being used to verify that the envisioned operation strategy will be able to meet all performance criteria. In this paper, a simulation study is presented for a nominal BIO-Plex scenario with a high-level of crop growth. A general description of the dynamic mass flow model is provided, along with some simulation results. The paper also discusses sizing and operations issues and describes plans for future simulation studies.

Predicting Flows of Rarefied Gases

NASA Technical Reports Server (NTRS)

LeBeau, Gerald J.; Wilmoth, Richard G.

2005-01-01

DSMC Analysis Code (DAC) is a flexible, highly automated, easy-to-use computer program for predicting flows of rarefied gases -- especially flows of upper-atmospheric, propulsion, and vented gases impinging on spacecraft surfaces. DAC implements the direct simulation Monte Carlo (DSMC) method, which is widely recognized as standard for simulating flows at densities so low that the continuum-based equations of computational fluid dynamics are invalid. DAC enables users to model complex surface shapes and boundary conditions quickly and easily. The discretization of a flow field into computational grids is automated, thereby relieving the user of a traditionally time-consuming task while ensuring (1) appropriate refinement of grids throughout the computational domain, (2) determination of optimal settings for temporal discretization and other simulation parameters, and (3) satisfaction of the fundamental constraints of the method. In so doing, DAC ensures an accurate and efficient simulation. In addition, DAC can utilize parallel processing to reduce computation time. The domain decomposition needed for parallel processing is completely automated, and the software employs a dynamic load-balancing mechanism to ensure optimal parallel efficiency throughout the simulation.

Dynamic Characteristics of a Simple Brayton Cryocycle

NASA Astrophysics Data System (ADS)

Kutzschbach, A.; Kauschke, M.; Haberstroh, Ch.; Quack, H.

2006-04-01

The goal of the overall program is to develop a dynamic numerical model of helium refrigerators and the associated cooling systems based on commercial simulation software. The aim is to give system designers a tool to search for optimum control strategies during the construction phase of the refrigerator with the help of a plant "simulator". In a first step, a simple Brayton refrigerator has been investigated, which consists of a compressor, an after-cooler, a counter-current heat exchanger, a turboexpander and a heat source. Operating modes are "refrigeration" and "liquefaction". Whereas for the steady state design only component efficiencies are needed and mass and energy balances have to be calculated, for the dynamic calculation one needs also the thermal masses and the helium inventory. Transient mass and energy balances have to be formulated for many small elements and then solved simultaneously for all elements. Starting point of the simulation of the Brayton cycle is the steady state operation at design conditions. The response of the system to step and cyclic changes of the refrigeration or liquefaction rate are calculated and characterized.

Evaluation of the Pseudostatic Analyses of Earth Dams Using FE Simulation and Observed Earthquake-Induced Deformations: Case Studies of Upper San Fernando and Kitayama Dams

PubMed Central

Akhlaghi, Tohid

2014-01-01

Evaluation of the accuracy of the pseudostatic approach is governed by the accuracy with which the simple pseudostatic inertial forces represent the complex dynamic inertial forces that actually exist in an earthquake. In this study, the Upper San Fernando and Kitayama earth dams, which have been designed using the pseudostatic approach and damaged during the 1971 San Fernando and 1995 Kobe earthquakes, were investigated and analyzed. The finite element models of the dams were prepared based on the detailed available data and results of in situ and laboratory material tests. Dynamic analyses were conducted to simulate the earthquake-induced deformations of the dams using the computer program Plaxis code. Then the pseudostatic seismic coefficient used in the design and analyses of the dams were compared with the seismic coefficients obtained from dynamic analyses of the simulated model as well as the other available proposed pseudostatic correlations. Based on the comparisons made, the accuracy and reliability of the pseudostatic seismic coefficients are evaluated and discussed. PMID:24616636

Beam-dynamic effects at the CMS BRIL van der Meer scans

NASA Astrophysics Data System (ADS)

Babaev, A.

2018-03-01

The CMS Beam Radiation Instrumentation and Luminosity Project (BRIL) is responsible for the simulation and measurement of luminosity, beam conditions and radiation fields in the CMS experiment. The project is engaged in operating and developing new detectors (luminometers), adequate for the experimental conditions associated with high values of instantaneous luminosity delivered by the CERN LHC . BRIL operates several detectors based on different physical principles and technologies. Precise and accurate measurements of the delivered luminosity is of paramount importance for the CMS physics program. The absolute calibration of luminosity is achieved by the van der Meer method, which is carried out under specially tailored conditions. This paper presents models used to simulate of beam-dynamic effects arising due to the electromagnetic interaction of colliding bunches. These effects include beam-beam deflection and dynamic-β effect. Both effects are important to luminosity measurements and influence calibration constants at the level of 1-2%. The simulations are carried out based on 2016 CMS van der Meer scan data for proton-proton collisions at a center-of-mass energy of 13 TeV.

Enhancing 4-propylheptane dissociation with nickel nanocluster based on molecular dynamics simulations.

PubMed

Ilyina, Margarita G; Khamitov, Edward M; Galiakhmetov, Rail N; Mustafin, Ildar A; Mustafin, Akhat G

2017-03-01

In the present work, a 0.4nm nickel cluster has been theoretically studied. Its equilibrium structural parameters have been calculated by the DFT method based on the PBEH1PBE hybrid functional and split-valence basis set Lanl2DZ including effective core potentials. We have systematically considered diverse spin states of this cluster and find out its ground state. The relative stability of these states depends on the HOMO-LUMO gap. The interaction of the Ni 6 with 4-propylheptane С 10 Н 22 has been studied to simulate the process of catalytic cracking of hydrocarbons. The optimization of this structure has been performed by the ωPBE/Lanl2DZ_ecp method (the TeraChem V.1.9 program package) with no symmetry restrictions; the electron shells of the metal were described by effective core pseudopotentials. For visualization and quantitative estimation of the bonding bonds between the nickel nanocluster and 4-propylheptane, the analysis of weak interactions based on RGD has been performed. To confirm the proposition about the formation of Ni-H bonds, we have scrutinized critical points of electronic density. Values of laplasian of electronic density and Bader atomic charge distribution in the global minimum of the total energy have been estimated by the AIMAll 15.05.18 program suite. Finally, we have simulated interaction of Ni 6 with 4-propylheptane in terms of the Born-Oppenheimer ab initio molecular dynamics. The results of the molecular dynamics simulation provide pair radial distribution function CH at 1500°C and a detailed picture of the processes occurring in the system. Copyright © 2017 Elsevier Inc. All rights reserved.

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

NASA Astrophysics Data System (ADS)

Romero, Ignacio; Segurado, Javier; LLorca, Javier

2008-04-01

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

Object oriented design (OOD) in real-time hardware-in-the-loop (HWIL) simulations

NASA Astrophysics Data System (ADS)

Morris, Joe; Richard, Henri; Lowman, Alan; Youngren, Rob

2006-05-01

Using Object Oriented Design (OOD) concepts in AMRDEC's Hardware-in-the Loop (HWIL) real-time simulations allows the user to interchange parts of the simulation to meet test requirements. A large-scale three-spectral band simulator connected via a high speed reflective memory ring for time-critical data transfers to PC controllers connected by non real-time Ethernet protocols is used to separate software objects from logical entities close to their respective controlled hardware. Each standalone object does its own dynamic initialization, real-time processing, and end of run processing; therefore it can be easily maintained and updated. A Resource Allocation Program (RAP) is also utilized along with a device table to allocate, organize, and document the communication protocol between the software and hardware components. A GUI display program lists all allocations and deallocations of HWIL memory and hardware resources. This interactive program is also used to clean up defunct allocations of dead processes. Three examples are presented using the OOD and RAP concepts. The first is the control of an ACUTRONICS built three-axis flight table using the same control for calibration and real-time functions. The second is the transportability of a six-degree-of-freedom (6-DOF) simulation from an Onyx residence to a Linux-PC. The third is the replacement of the 6-DOF simulation with a replay program to drive the facility with archived run data for demonstration or analysis purposes.

Managing human error in aviation.

PubMed

Helmreich, R L

1997-05-01

Crew resource management (CRM) programs were developed to address team and leadership aspects of piloting modern airplanes. The goal is to reduce errors through team work. Human factors research and social, cognitive, and organizational psychology are used to develop programs tailored for individual airlines. Flight crews study accident case histories, group dynamics, and human error. Simulators provide pilots with the opportunity to solve complex flight problems. CRM in the simulator is called line-oriented flight training (LOFT). In automated cockpits CRM promotes the idea of automation as a crew member. Cultural aspects of aviation include professional, business, and national culture. The aviation CRM model has been adapted for training surgeons and operating room staff in human factors.

Thermal Ablation Modeling for Silicate Materials

NASA Technical Reports Server (NTRS)

Chen, Yih-Kanq

2016-01-01

A general thermal ablation model for silicates is proposed. The model includes the mass losses through the balance between evaporation and condensation, and through the moving molten layer driven by surface shear force and pressure gradient. This model can be applied in the ablation simulation of the meteoroid and the glassy ablator for spacecraft Thermal Protection Systems. Time-dependent axisymmetric computations are performed by coupling the fluid dynamics code, Data-Parallel Line Relaxation program, with the material response code, Two-dimensional Implicit Thermal Ablation simulation program, to predict the mass lost rates and shape change. The predicted mass loss rates will be compared with available data for model validation, and parametric studies will also be performed for meteoroid earth entry conditions.

Simulation tools for robotics research and assessment

NASA Astrophysics Data System (ADS)

Fields, MaryAnne; Brewer, Ralph; Edge, Harris L.; Pusey, Jason L.; Weller, Ed; Patel, Dilip G.; DiBerardino, Charles A.

2016-05-01

The Robotics Collaborative Technology Alliance (RCTA) program focuses on four overlapping technology areas: Perception, Intelligence, Human-Robot Interaction (HRI), and Dexterous Manipulation and Unique Mobility (DMUM). In addition, the RCTA program has a requirement to assess progress of this research in standalone as well as integrated form. Since the research is evolving and the robotic platforms with unique mobility and dexterous manipulation are in the early development stage and very expensive, an alternate approach is needed for efficient assessment. Simulation of robotic systems, platforms, sensors, and algorithms, is an attractive alternative to expensive field-based testing. Simulation can provide insight during development and debugging unavailable by many other means. This paper explores the maturity of robotic simulation systems for applications to real-world problems in robotic systems research. Open source (such as Gazebo and Moby), commercial (Simulink, Actin, LMS), government (ANVEL/VANE), and the RCTA-developed RIVET simulation environments are examined with respect to their application in the robotic research domains of Perception, Intelligence, HRI, and DMUM. Tradeoffs for applications to representative problems from each domain are presented, along with known deficiencies and disadvantages. In particular, no single robotic simulation environment adequately covers the needs of the robotic researcher in all of the domains. Simulation for DMUM poses unique constraints on the development of physics-based computational models of the robot, the environment and objects within the environment, and the interactions between them. Most current robot simulations focus on quasi-static systems, but dynamic robotic motion places an increased emphasis on the accuracy of the computational models. In order to understand the interaction of dynamic multi-body systems, such as limbed robots, with the environment, it may be necessary to build component-level computational models to provide the necessary simulation fidelity for accuracy. However, the Perception domain remains the most problematic for adequate simulation performance due to the often cartoon nature of computer rendering and the inability to model realistic electromagnetic radiation effects, such as multiple reflections, in real-time.

C++QEDv2: The multi-array concept and compile-time algorithms in the definition of composite quantum systems

NASA Astrophysics Data System (ADS)

Vukics, András

2012-06-01

C++QED is a versatile framework for simulating open quantum dynamics. It allows to build arbitrarily complex quantum systems from elementary free subsystems and interactions, and simulate their time evolution with the available time-evolution drivers. Through this framework, we introduce a design which should be generic for high-level representations of composite quantum systems. It relies heavily on the object-oriented and generic programming paradigms on one hand, and on the other hand, compile-time algorithms, in particular C++ template-metaprogramming techniques. The core of the design is the data structure which represents the state vectors of composite quantum systems. This data structure models the multi-array concept. The use of template metaprogramming is not only crucial to the design, but with its use all computations pertaining to the layout of the simulated system can be shifted to compile time, hence cutting on runtime. Program summaryProgram title: C++QED Catalogue identifier: AELU_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AELU_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions:http://cpc.cs.qub.ac.uk/licence/aelu_v1_0.html. The C++QED package contains other software packages, Blitz, Boost and FLENS, all of which may be distributed freely but have individual license requirements. Please see individual packages for license conditions. No. of lines in distributed program, including test data, etc.: 597 974 No. of bytes in distributed program, including test data, etc.: 4 874 839 Distribution format: tar.gz Programming language: C++ Computer: i386-i686, x86_64 Operating system: In principle cross-platform, as yet tested only on UNIX-like systems (including Mac OS X). RAM: The framework itself takes about 60 MB, which is fully shared. The additional memory taken by the program which defines the actual physical system (script) is typically less than 1 MB. The memory storing the actual data scales with the system dimension for state-vector manipulations, and the square of the dimension for density-operator manipulations. This might easily be GBs, and often the memory of the machine limits the size of the simulated system. Classification: 4.3, 4.13, 6.2, 20 External routines: Boost C++ libraries (http://www.boost.org/), GNU Scientific Library (http://www.gnu.org/software/gsl/), Blitz++ (http://www.oonumerics.org/blitz/), Linear Algebra Package - Flexible Library for Efficient Numerical Solutions (http://flens.sourceforge.net/). Nature of problem: Definition of (open) composite quantum systems out of elementary building blocks [1]. Manipulation of such systems, with emphasis on dynamical simulations such as Master-equation evolution [2] and Monte Carlo wave-function simulation [3]. Solution method: Master equation, Monte Carlo wave-function method. Restrictions: Total dimensionality of the system. Master equation - few thousands. Monte Carlo wave-function trajectory - several millions. Unusual features: Because of the heavy use of compile-time algorithms, compilation of programs written in the framework may take a long time and much memory (up to several GBs). Additional comments: The framework is not a program, but provides and implements an application-programming interface for developing simulations in the indicated problem domain. Supplementary information: http://cppqed.sourceforge.net/. Running time: Depending on the magnitude of the problem, can vary from a few seconds to weeks.

Descriptive and sensitivity analyses of WATBALI: A dynamic soil water model

NASA Technical Reports Server (NTRS)

Hildreth, W. W. (Principal Investigator)

1981-01-01

A soil water computer model that uses the IBM Continuous System Modeling Program III to solve the dynamic equations representing the soil, plant, and atmospheric physical or physiological processes considered is presented and discussed. Using values describing the soil-plant-atmosphere characteristics, the model predicts evaporation, transpiration, drainage, and soil water profile changes from an initial soil water profile and daily meteorological data. The model characteristics and simulations that were performed to determine the nature of the response to controlled variations in the input are described the results of the simulations are included and a change that makes the response of the model more closely represent the observed characteristics of evapotranspiration and profile changes for dry soil conditions is examined.

The HIBEAM Manual

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

Fawley, William M.

2000-02-01

HIBEAM is a 2 1/2D particle-in-cell (PIC) simulation code developed in the late 1990's in the Heavy-Ion Fusion research program at Lawrence Berkeley National Laboratory. The major purpose of HIBEAM is to simulate the transverse (i.e., X-Y) dynamics of a space-charge-dominated, non-relativistic heavy-ion beam being transported in a static accelerator focusing lattice. HIBEAM has been used to study beam combining systems, effective dynamic apertures in electrostatic quadrupole lattices, and emittance growth due to transverse misalignments. At present, HIBEAM runs on the CRAY vector machines (C90 and J90's) at NERSC, although it would be relatively simple to port the code tomore » UNIX workstations so long as IMSL math routines were available.« less

Saturn Apollo Program

NASA Image and Video Library

1966-01-01

Engineers and technicians at the Marshall Space Flight Center placed a Saturn V ground test booster (S-IC-D) into the dynamic test stand. The stand was constructed to test the integrity of the vehicle. Forces were applied to the tail of the vehicle to simulate the engines thrusting, and various other flight factors were fed to the vehicle to test reactions. The Saturn V launch vehicle, with the Apollo spacecraft, was subjected to more than 450 hours of shaking. The photograph shows the 300,000 pound S-IC stage being lifted from its transporter into place inside the 360-foot tall test stand. This dynamic test booster has one dummy F-1 engine and weight simulators are used at the other four engine positions.

NASA/FAA general aviation crash dynamics program - An update

NASA Technical Reports Server (NTRS)

Hayduk, R. J.; Thomson, R. G.; Carden, H. D.

1979-01-01

Work in progress in the NASA/FAA General Aviation Crash Dynamics Program for the development of technology for increased crash-worthiness and occupant survivability of general aviation aircraft is presented. Full-scale crash testing facilities and procedures are outlined, and a chronological summary of full-scale tests conducted and planned is presented. The Plastic and Large Deflection Analysis of Nonlinear Structures and Modified Seat Occupant Model for Light Aircraft computer programs which form part of the effort to predict nonlinear geometric and material behavior of sheet-stringer aircraft structures subjected to large deformations are described, and excellent agreement between simulations and experiments is noted. The development of structural concepts to attenuate the load transmitted to the passenger through the seats and subfloor structure is discussed, and an apparatus built to test emergency locator transmitters in a realistic environment is presented.

Study of stability and control moment gyro wobble damping of flexible, spinning space stations

NASA Technical Reports Server (NTRS)

Berman, H.; Markowitz, J.; Holmer, W.

1972-01-01

An executive summary and an analysis of the results are discussed. A user's guide for the digital computer program that simulates the flexible, spinning space station is presented. Control analysis activities and derivation of dynamic equations of motion and the modal analysis are also cited.

Welfare Reform when Recipients Are Forward-Looking

ERIC Educational Resources Information Center

Swann, Christopher A.

2005-01-01

By studying recipients of aid under the Temporary Assistance for Needy Families (TANF) welfare scheme, the effect of time limits of welfare schemes on forward looking recipients is assessed using a discrete-choice dynamic programming framework model. The policy simulations for the preferred specification of utility reveal that two year time limits…

Cellular automata-based modelling and simulation of biofilm structure on multi-core computers.

PubMed

Skoneczny, Szymon

2015-01-01

The article presents a mathematical model of biofilm growth for aerobic biodegradation of a toxic carbonaceous substrate. Modelling of biofilm growth has fundamental significance in numerous processes of biotechnology and mathematical modelling of bioreactors. The process following double-substrate kinetics with substrate inhibition proceeding in a biofilm has not been modelled so far by means of cellular automata. Each process in the model proposed, i.e. diffusion of substrates, uptake of substrates, growth and decay of microorganisms and biofilm detachment, is simulated in a discrete manner. It was shown that for flat biofilm of constant thickness, the results of the presented model agree with those of a continuous model. The primary outcome of the study was to propose a mathematical model of biofilm growth; however a considerable amount of focus was also placed on the development of efficient algorithms for its solution. Two parallel algorithms were created, differing in the way computations are distributed. Computer programs were created using OpenMP Application Programming Interface for C++ programming language. Simulations of biofilm growth were performed on three high-performance computers. Speed-up coefficients of computer programs were compared. Both algorithms enabled a significant reduction of computation time. It is important, inter alia, in modelling and simulation of bioreactor dynamics.

Hand controller commonality evaluation process

NASA Technical Reports Server (NTRS)

Stuart, Mark A.; Bierschwale, John M.; Wilmington, Robert P.; Adam, Susan C.; Diaz, Manuel F.; Jensen, Dean G.

1990-01-01

A hand controller evaluation process has been developed to determine the appropriate hand controller configurations for supporting remotely controlled devices. These devices include remote manipulator systems (RMS), dexterous robots, and remotely-piloted free flyers. Standard interfaces were developed to evaluate six different hand controllers in three test facilities including dynamic computer simulations, kinematic computer simulations, and physical simulations. The hand controllers under consideration were six degree-of-freedom (DOF) position and rate minimaster and joystick controllers, and three-DOF rate controllers. Task performance data, subjective comments, and anthropometric data obtained during tests were used for controller configuration recommendations to the SSF Program.

Evaluation of automated decisionmaking methodologies and development of an integrated robotic system simulation. Volume 1: Study results

NASA Technical Reports Server (NTRS)

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

1982-01-01

A variety of artificial intelligence techniques which could be used with regard to NASA space applications and robotics were evaluated. The techniques studied were decision tree manipulators, problem solvers, rule based systems, logic programming languages, representation language languages, and expert systems. The overall structure of a robotic simulation tool was defined and a framework for that tool developed. Nonlinear and linearized dynamics equations were formulated for n link manipulator configurations. A framework for the robotic simulation was established which uses validated manipulator component models connected according to a user defined configuration.

Users manual for flight control design programs

NASA Technical Reports Server (NTRS)

Nalbandian, J. Y.

1975-01-01

Computer programs for the design of analog and digital flight control systems are documented. The program DIGADAPT uses linear-quadratic-gaussian synthesis algorithms in the design of command response controllers and state estimators, and it applies covariance propagation analysis to the selection of sampling intervals for digital systems. Program SCHED executes correlation and regression analyses for the development of gain and trim schedules to be used in open-loop explicit-adaptive control laws. A linear-time-varying simulation of aircraft motions is provided by the program TVHIS, which includes guidance and control logic, as well as models for control actuator dynamics. The programs are coded in FORTRAN and are compiled and executed on both IBM and CDC computers.

Peptoid Backbone Flexibilility Dictates Its Interaction with Water and Surfaces: A Molecular Dynamics Investigation

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

Prakash, Arushi; Baer, Marcel D.; Mundy, Christopher J.

Peptoids are peptide-mimetic biopolymers that are easy-to-synthesize and adaptable for use in drugs, chemical scaffolds, and coatings. However, there is insufficient information about their structural preferences and interactions with the environment in various applications. We conducted a study to understand the fundamental differences between peptides and peptoids using molecular dynamics simulations with semi-empirical (PM6) and empirical (AMBER) potentials, in conjunction with metadynamics enhanced sampling. From studies of single molecules in water and on surfaces, we found that sarcosine (model peptoid) is much more flexible than alanine (model peptide) in different environments. However, the sarcosine and alanine interact similarly with amore » hydrophobic or a hydrophilic. Finally, this study highlights the conformational landscape of peptoids and the dominant interactions that drive peptoids towards these conformations. ACKNOWLEDGMENT: MD simulations and manuscript preparation were supported by the MS3 (Materials Synthesis and Simulation Across Scales) Initiative at Pacific Northwest National Laboratory (PNNL), a multi-program national laboratory operated by Battelle for the U.S. Department of Energy. CJM was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences Division of Chemical Sciences, Geosciences, and Biosciences. MDB was supported by the US Department of Energy, Office of Basic Energy Sciences, Biomolecular Materials Program at PNNL. Computing resources were generously allocated by University of Washington's IT department and PNNL's Institutional Computing program. The authors greatly acknowledge conversations with Dr. Kayla Sprenger, Josh Smith, and Dr. Yeneneh Yimer.« less

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

NASA Astrophysics Data System (ADS)

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

2017-08-01

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

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

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

Jiao, Yang; Lei, Huimin; Yang, Dawen

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

Programed dynamical ordering in self-organization processes of a nanocube: a molecular dynamics study.

PubMed

Harada, Ryuhei; Mashiko, Takako; Tachikawa, Masanori; Hiraoka, Shuichi; Shigeta, Yasuteru

2018-04-04

Self-organization processes of a gear-shaped amphiphile molecule (1) to form a hexameric structure (nanocube, 16) were inferred from sequential dissociation processes by using molecular dynamics (MD) simulations. Our MD study unveiled that programed dynamic ordering exists in the dissociation processes of 16. According to the dissociation processes, it is proposed that triple π-stacking among three 3-pyridyl groups and other weak molecular interactions such as CH-π and van der Waals interactions, some of which arise from the solvophobic effect, were sequentially formed in stable and transient oligomeric states in the self-organization processes, i.e.12, 13, 14, and 15. By subsequent analyses on structural stabilities, it was found that 13 and 14 are stable intermediate oligomers, whereas 12 and 15 are transient ones. Thus, the formation of 13 from three monomers and of 16 from 14 and two monomers via corresponding transients is time consuming in the self-assembly process.

Digital computer program for generating dynamic turbofan engine models (DIGTEM)

NASA Technical Reports Server (NTRS)

Daniele, C. J.; Krosel, S. M.; Szuch, J. R.; Westerkamp, E. J.

1983-01-01

This report describes DIGTEM, a digital computer program that simulates two spool, two-stream turbofan engines. The turbofan engine model in DIGTEM contains steady-state performance maps for all of the components and has control volumes where continuity and energy balances are maintained. Rotor dynamics and duct momentum dynamics are also included. Altogether there are 16 state variables and state equations. DIGTEM features a backward-differnce integration scheme for integrating stiff systems. It trims the model equations to match a prescribed design point by calculating correction coefficients that balance out the dynamic equations. It uses the same coefficients at off-design points and iterates to a balanced engine condition. Transients can also be run. They are generated by defining controls as a function of time (open-loop control) in a user-written subroutine (TMRSP). DIGTEM has run on the IBM 370/3033 computer using implicit integration with time steps ranging from 1.0 msec to 1.0 sec. DIGTEM is generalized in the aerothermodynamic treatment of components.

Dynamic stability and handling qualities tests on a highly augmented, statically unstable airplane

NASA Technical Reports Server (NTRS)

Gera, Joseph; Bosworth, John T.

1987-01-01

This paper describes some novel flight tests and analysis techniques in the flight dynamics and handling qualities area. These techniques were utilized during the initial flight envelope clearance of the X-29A aircraft and were largely responsible for the completion of the flight controls clearance program without any incidents or significant delays. The resulting open-loop and closed-loop frequency responses and the time history comparison using flight and linear simulation data are discussed.

ORBSIM- ESTIMATING GEOPHYSICAL MODEL PARAMETERS FROM PLANETARY GRAVITY DATA

NASA Technical Reports Server (NTRS)

Sjogren, W. L.

1994-01-01

The ORBSIM program was developed for the accurate extraction of geophysical model parameters from Doppler radio tracking data acquired from orbiting planetary spacecraft. The model of the proposed planetary structure is used in a numerical integration of the spacecraft along simulated trajectories around the primary body. Using line of sight (LOS) Doppler residuals, ORBSIM applies fast and efficient modelling and optimization procedures which avoid the traditional complex dynamic reduction of data. ORBSIM produces quantitative geophysical results such as size, depth, and mass. ORBSIM has been used extensively to investigate topographic features on the Moon, Mars, and Venus. The program has proven particulary suitable for modelling gravitational anomalies and mascons. The basic observable for spacecraft-based gravity data is the Doppler frequency shift of a transponded radio signal. The time derivative of this signal carries information regarding the gravity field acting on the spacecraft in the LOS direction (the LOS direction being the path between the spacecraft and the receiving station, either Earth or another satellite). There are many dynamic factors taken into account: earth rotation, solar radiation, acceleration from planetary bodies, tracking station time and location adjustments, etc. The actual trajectories of the spacecraft are simulated using least squares fitted to conic motion. The theoretical Doppler readings from the simulated orbits are compared to actual Doppler observations and another least squares adjustment is made. ORBSIM has three modes of operation: trajectory simulation, optimization, and gravity modelling. In all cases, an initial gravity model of curved and/or flat disks, harmonics, and/or a force table are required input. ORBSIM is written in FORTRAN 77 for batch execution and has been implemented on a DEC VAX 11/780 computer operating under VMS. This program was released in 1985.

Bivalves: From individual to population modelling

NASA Astrophysics Data System (ADS)

Saraiva, S.; van der Meer, J.; Kooijman, S. A. L. M.; Ruardij, P.

2014-11-01

An individual based population model for bivalves was designed, built and tested in a 0D approach, to simulate the population dynamics of a mussel bed located in an intertidal area. The processes at the individual level were simulated following the dynamic energy budget theory, whereas initial egg mortality, background mortality, food competition, and predation (including cannibalism) were additional population processes. Model properties were studied through the analysis of theoretical scenarios and by simulation of different mortality parameter combinations in a realistic setup, imposing environmental measurements. Realistic criteria were applied to narrow down the possible combination of parameter values. Field observations obtained in the long-term and multi-station monitoring program were compared with the model scenarios. The realistically selected modeling scenarios were able to reproduce reasonably the timing of some peaks in the individual abundances in the mussel bed and its size distribution but the number of individuals was not well predicted. The results suggest that the mortality in the early life stages (egg and larvae) plays an important role in population dynamics, either by initial egg mortality, larvae dispersion, settlement failure or shrimp predation. Future steps include the coupling of the population model with a hydrodynamic and biogeochemical model to improve the simulation of egg/larvae dispersion, settlement probability, food transport and also to simulate the feedback of the organisms' activity on the water column properties, which will result in an improvement of the food quantity and quality characterization.