Grid connected integrated community energy system. Phase II: final state 2 report. Cost benefit analysis, operating costs and computer simulation

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

Not Available

1978-03-22

A grid-connected Integrated Community Energy System (ICES) with a coal-burning power plant located on the University of Minnesota campus is planned. The cost benefit analysis performed for this ICES, the cost accounting methods used, and a computer simulation of the operation of the power plant are described. (LCL)

LLNL Mercury Project Trinity Open Science Final Report

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

Dawson, Shawn A.

The Mercury Monte Carlo particle transport code is used to simulate the transport of radiation through urban environments. These challenging calculations include complicated geometries and require significant computational resources to complete. In the proposed Trinity Open Science calculations, I will investigate computer science aspects of the code which are relevant to convergence of the simulation quantities with increasing Monte Carlo particle counts.

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

Computer animation challenges for computational fluid dynamics

NASA Astrophysics Data System (ADS)

Vines, Mauricio; Lee, Won-Sook; Mavriplis, Catherine

2012-07-01

Computer animation requirements differ from those of traditional computational fluid dynamics (CFD) investigations in that visual plausibility and rapid frame update rates trump physical accuracy. We present an overview of the main techniques for fluid simulation in computer animation, starting with Eulerian grid approaches, the Lattice Boltzmann method, Fourier transform techniques and Lagrangian particle introduction. Adaptive grid methods, precomputation of results for model reduction, parallelisation and computation on graphical processing units (GPUs) are reviewed in the context of accelerating simulation computations for animation. A survey of current specific approaches for the application of these techniques to the simulation of smoke, fire, water, bubbles, mixing, phase change and solid-fluid coupling is also included. Adding plausibility to results through particle introduction, turbulence detail and concentration on regions of interest by level set techniques has elevated the degree of accuracy and realism of recent animations. Basic approaches are described here. Techniques to control the simulation to produce a desired visual effect are also discussed. Finally, some references to rendering techniques and haptic applications are mentioned to provide the reader with a complete picture of the challenges of simulating fluids in computer animation.

Bistatic passive radar simulator with spatial filtering subsystem

NASA Astrophysics Data System (ADS)

Hossa, Robert; Szlachetko, Boguslaw; Lewandowski, Andrzej; Górski, Maksymilian

2009-06-01

The purpose of this paper is to briefly introduce the structure and features of the developed virtual passive FM radar implemented in Matlab system of numerical computations and to present many alternative ways of its performance. An idea of the proposed solution is based on analytic representation of transmitted direct signals and reflected echo signals. As a spatial filtering subsystem a beamforming network of ULA and UCA dipole configuration dedicated to bistatic radar concept is considered and computationally efficient procedures are presented in details. Finally, exemplary results of the computer simulations of the elaborated virtual simulator are provided and discussed.

Development of an Output-based Adaptive Method for Multi-Dimensional Euler and Navier-Stokes Simulations

NASA Technical Reports Server (NTRS)

Darmofal, David L.

2003-01-01

The use of computational simulations in the prediction of complex aerodynamic flows is becoming increasingly prevalent in the design process within the aerospace industry. Continuing advancements in both computing technology and algorithmic development are ultimately leading to attempts at simulating ever-larger, more complex problems. However, by increasing the reliance on computational simulations in the design cycle, we must also increase the accuracy of these simulations in order to maintain or improve the reliability arid safety of the resulting aircraft. At the same time, large-scale computational simulations must be made more affordable so that their potential benefits can be fully realized within the design cycle. Thus, a continuing need exists for increasing the accuracy and efficiency of computational algorithms such that computational fluid dynamics can become a viable tool in the design of more reliable, safer aircraft. The objective of this research was the development of an error estimation and grid adaptive strategy for reducing simulation errors in integral outputs (functionals) such as lift or drag from from multi-dimensional Euler and Navier-Stokes simulations. In this final report, we summarize our work during this grant.

An extensive coronagraphic simulation applied to LBT

NASA Astrophysics Data System (ADS)

Vassallo, D.; Carolo, E.; Farinato, J.; Bergomi, M.; Bonavita, M.; Carlotti, A.; D'Orazi, V.; Greggio, D.; Magrin, D.; Mesa, D.; Pinna, E.; Puglisi, A.; Stangalini, M.; Verinaud, C.; Viotto, V.

2016-08-01

In this article we report the results of a comprehensive simulation program aimed at investigating coronagraphic capabilities of SHARK-NIR, a camera selected to proceed to the final design phase at Large Binocular Telescope. For the purpose, we developed a dedicated simulation tool based on physical optics propagation. The code propagates wavefronts through SHARK optical train in an end-to-end fashion and can implement any kind of coronagraph. Detection limits can be finally computed, exploring a wide range of Strehl values and observing conditions.

Advances in Integrated Computational Materials Engineering "ICME"

NASA Astrophysics Data System (ADS)

Hirsch, Jürgen

The methods of Integrated Computational Materials Engineering that were developed and successfully applied for Aluminium have been constantly improved. The main aspects and recent advances of integrated material and process modeling are simulations of material properties like strength and forming properties and for the specific microstructure evolution during processing (rolling, extrusion, annealing) under the influence of material constitution and process variations through the production process down to the final application. Examples are discussed for the through-process simulation of microstructures and related properties of Aluminium sheet, including DC ingot casting, pre-heating and homogenization, hot and cold rolling, final annealing. New results are included of simulation solution annealing and age hardening of 6xxx alloys for automotive applications. Physically based quantitative descriptions and computer assisted evaluation methods are new ICME methods of integrating new simulation tools also for customer applications, like heat affected zones in welding of age hardening alloys. The aspects of estimating the effect of specific elements due to growing recycling volumes requested also for high end Aluminium products are also discussed, being of special interest in the Aluminium producing industries.

User's guide to resin infusion simulation program in the FORTRAN language

NASA Technical Reports Server (NTRS)

Weideman, Mark H.; Hammond, Vince H.; Loos, Alfred C.

1992-01-01

RTMCL is a user friendly computer code which simulates the manufacture of fabric composites by the resin infusion process. The computer code is based on the process simulation model described in reference 1. Included in the user's guide is a detailed step by step description of how to run the program and enter and modify the input data set. Sample input and output files are included along with an explanation of the results. Finally, a complete listing of the program is provided.

Computer aided design of Langasite resonant cantilevers: analytical models and simulations

NASA Astrophysics Data System (ADS)

Tellier, C. R.; Leblois, T. G.; Durand, S.

2010-05-01

Analytical models for the piezoelectric excitation and for the wet micromachining of resonant cantilevers are proposed. Firstly, computations of metrological performances of micro-resonators allow us to select special cuts and special alignment of the cantilevers. Secondly the self-elaborated simulator TENSOSIM based on the kinematic and tensorial model furnishes etching shapes of cantilevers. As the result the number of selected cuts is reduced. Finally the simulator COMSOL® is used to evaluate the influence of final etching shape on metrological performances and especially on the resonance frequency. Changes in frequency are evaluated and deviating behaviours of structures with less favourable built-ins are tested showing that the X cut is the best cut for LGS resonant cantilevers vibrating in flexural modes (type 1 and type 2) or in torsion mode.

Data flow modeling techniques

NASA Technical Reports Server (NTRS)

Kavi, K. M.

1984-01-01

There have been a number of simulation packages developed for the purpose of designing, testing and validating computer systems, digital systems and software systems. Complex analytical tools based on Markov and semi-Markov processes have been designed to estimate the reliability and performance of simulated systems. Petri nets have received wide acceptance for modeling complex and highly parallel computers. In this research data flow models for computer systems are investigated. Data flow models can be used to simulate both software and hardware in a uniform manner. Data flow simulation techniques provide the computer systems designer with a CAD environment which enables highly parallel complex systems to be defined, evaluated at all levels and finally implemented in either hardware or software. Inherent in data flow concept is the hierarchical handling of complex systems. In this paper we will describe how data flow can be used to model computer system.

Computational methods and software systems for dynamics and control of large space structures

NASA Technical Reports Server (NTRS)

Park, K. C.; Felippa, C. A.; Farhat, C.; Pramono, E.

1990-01-01

This final report on computational methods and software systems for dynamics and control of large space structures covers progress to date, projected developments in the final months of the grant, and conclusions. Pertinent reports and papers that have not appeared in scientific journals (or have not yet appeared in final form) are enclosed. The grant has supported research in two key areas of crucial importance to the computer-based simulation of large space structure. The first area involves multibody dynamics (MBD) of flexible space structures, with applications directed to deployment, construction, and maneuvering. The second area deals with advanced software systems, with emphasis on parallel processing. The latest research thrust in the second area, as reported here, involves massively parallel computers.

Design of a bounded wave EMP (Electromagnetic Pulse) simulator

NASA Astrophysics Data System (ADS)

Sevat, P. A. A.

1989-06-01

Electromagnetic Pulse (EMP) simulators are used to simulate the EMP generated by a nuclear weapon and to harden equipment against the effects of EMP. At present, DREO has a 1 m EMP simulator for testing computer terminal size equipment. To develop the R and D capability for testing larger objects, such as a helicopter, a much bigger threat level facility is required. This report concerns the design of a bounded wave EMP simulator suitable for testing large size equipment. Different types of simulators are described and their pros and cons are discussed. A bounded wave parallel plate type simulator is chosen for it's efficiency and the least environmental impact. Detailed designs are given for 6 m and 10 m parallel plate type wire grid simulators. Electromagnetic fields inside and outside the simulators are computed. Preliminary specifications for a pulse generator required for the simulator are also given. Finally, the electromagnetic fields radiated from the simulator are computed and discussed.

Computational simulation of composite structures with and without damage. M.S. Thesis Final Report

NASA Technical Reports Server (NTRS)

Wilt, Thomas F.

1994-01-01

A methodology is described which uses finite element analysis of various laminates to computationally simulate the effects of delamination damage initiation and growth on the structural behavior of laminated composite structures. The delamination area is expanded according to a set pattern. As the delamination area increases, how the structural response of the laminate changes with respect to buckling and strain energy release rate are investigated. Rules are presented for laminates of different configurations, materials and thickness. These results demonstrate that computational simulation methods can provide alternate methods to investigate the complex delamination damage mechanisms found in composite structures.

Static, rheological and mechanical properties of polymer nanocomposites studied by computer modeling and simulation.

PubMed

Liu, Jun; Zhang, Liqun; Cao, Dapeng; Wang, Wenchuan

2009-12-28

Polymer nanocomposites (PNCs) often exhibit excellent mechanical, thermal, electrical and optical properties, because they combine the performances of both polymers and inorganic or organic nanoparticles. Recently, computer modeling and simulation are playing an important role in exploring the reinforcement mechanism of the PNCs and even the design of functional PNCs. This report provides an overview of the progress made in past decades in the investigation of the static, rheological and mechanical properties of polymer nanocomposites studied by computer modeling and simulation. Emphases are placed on exploring the mechanisms at the molecular level for the dispersion of nanoparticles in nanocomposites, the effects of nanoparticles on chain conformation and glass transition temperature (T(g)), as well as viscoelastic and mechanical properties. Finally, some future challenges and opportunities in computer modeling and simulation of PNCs are addressed.

Li-ion synaptic transistor for low power analog computing

DOE PAGES

Fuller, Elliot J.; Gabaly, Farid El; Leonard, Francois; ...

2016-11-22

Nonvolatile redox transistors (NVRTs) based upon Li-ion battery materials are demonstrated as memory elements for neuromorphic computer architectures with multi-level analog states, “write” linearity, low-voltage switching, and low power dissipation. Simulations of back propagation using the device properties reach ideal classification accuracy. Finally, physics-based simulations predict energy costs per “write” operation of <10 aJ when scaled to 200 nm × 200 nm.

Optimized Materials From First Principles Simulations: Are We There Yet?

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

Galli, G; Gygi, F

2005-07-26

In the past thirty years, the use of scientific computing has become pervasive in all disciplines: collection and interpretation of most experimental data is carried out using computers, and physical models in computable form, with various degrees of complexity and sophistication, are utilized in all fields of science. However, full prediction of physical and chemical phenomena based on the basic laws of Nature, using computer simulations, is a revolution still in the making, and it involves some formidable theoretical and computational challenges. We illustrate the progress and successes obtained in recent years in predicting fundamental properties of materials in condensedmore » phases and at the nanoscale, using ab-initio, quantum simulations. We also discuss open issues related to the validation of the approximate, first principles theories used in large scale simulations, and the resulting complex interplay between computation and experiment. Finally, we describe some applications, with focus on nanostructures and liquids, both at ambient and under extreme conditions.« less

Models and Simulations as a Service: Exploring the Use of Galaxy for Delivering Computational Models

PubMed Central

Walker, Mark A.; Madduri, Ravi; Rodriguez, Alex; Greenstein, Joseph L.; Winslow, Raimond L.

2016-01-01

We describe the ways in which Galaxy, a web-based reproducible research platform, can be used for web-based sharing of complex computational models. Galaxy allows users to seamlessly customize and run simulations on cloud computing resources, a concept we refer to as Models and Simulations as a Service (MaSS). To illustrate this application of Galaxy, we have developed a tool suite for simulating a high spatial-resolution model of the cardiac Ca2+ spark that requires supercomputing resources for execution. We also present tools for simulating models encoded in the SBML and CellML model description languages, thus demonstrating how Galaxy’s reproducible research features can be leveraged by existing technologies. Finally, we demonstrate how the Galaxy workflow editor can be used to compose integrative models from constituent submodules. This work represents an important novel approach, to our knowledge, to making computational simulations more accessible to the broader scientific community. PMID:26958881

United States Air Force Training Line Simulator. Final Report.

ERIC Educational Resources Information Center

Nauta, Franz; Pierce, Michael B.

This report describes the technical aspects and potential applications of a computer-based model simulating the flow of airmen through basic training and entry-level technical training. The objective of the simulation is to assess the impacts of alternative recruit classification and training policies under a wide variety of assumptions regarding…

Generalized Maintenance Trainer Simulator: Development of Hardware and Software. Final Report.

ERIC Educational Resources Information Center

Towne, Douglas M.; Munro, Allen

A general purpose maintenance trainer, which has the potential to simulate a wide variety of electronic equipments without hardware changes or new computer programs, has been developed and field tested by the Navy. Based on a previous laboratory model, the Generalized Maintenance Trainer Simulator (GMTS) is a relatively low cost trainer that…

Using software simulators to enhance the learning of digital logic design for the information technology students

NASA Astrophysics Data System (ADS)

Alsadoon, Abeer; Prasad, P. W. C.; Beg, Azam

2017-09-01

Making the students understand the theoretical concepts of digital logic design concepts is one of the major issues faced by the academics, therefore the teachers have tried different techniques to link the theoretical information to the practical knowledge. Use of software simulations is a technique for learning and practice that can be applied to many different disciplines. Experimentation of different computer hardware components/integrated circuits with the use of the simulators enhances the student learning. The simulators can be rather simplistic or quite complex. This paper reports our evaluation of different simulators available for use in the higher education institutions. We also provide the experience of incorporating some selected tools in teaching introductory courses in computer systems. We justified the effectiveness of incorporating the simulators into the computer system courses by use of student survey and final grade results.

Computing the apparent centroid of radar targets

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

Lee, C.E.

1996-12-31

A high-frequency multibounce radar scattering code was used as a simulation platform for demonstrating an algorithm to compute the ARC of specific radar targets. To illustrate this simulation process, several targets models were used. Simulation results for a sphere model were used to determine the errors of approximation associated with the simulation; verifying the process. The severity of glint induced tracking errors was also illustrated using a model of an F-15 aircraft. It was shown, in a deterministic manner, that the ARC of a target can fall well outside its physical extent. Finally, the apparent radar centroid simulation based onmore » a ray casting procedure is well suited for use on most massively parallel computing platforms and could lead to the development of a near real-time radar tracking simulation for applications such as endgame fuzing, survivability, and vulnerability analyses using specific radar targets and fuze algorithms.« less

Numerical simulation of turbulent jet noise, part 2

NASA Technical Reports Server (NTRS)

Metcalfe, R. W.; Orszag, S. A.

1976-01-01

Results on the numerical simulation of jet flow fields were used to study the radiated sound field, and in addition, to extend and test the capabilities of the turbulent jet simulation codes. The principal result of the investigation was the computation of the radiated sound field from a turbulent jet. In addition, the computer codes were extended to account for the effects of compressibility and eddy viscosity, and the treatment of the nonlinear terms of the Navier-Stokes equations was modified so that they can be computed in a semi-implicit way. A summary of the flow model and a description of the numerical methods used for its solution are presented. Calculations of the radiated sound field are reported. In addition, the extensions that were made to the fundamental dynamical codes are described. Finally, the current state-of-the-art for computer simulation of turbulent jet noise is summarized.

Ambient Assisted Living spaces validation by services and devices simulation.

PubMed

Fernández-Llatas, Carlos; Mocholí, Juan Bautista; Sala, Pilar; Naranjo, Juan Carlos; Pileggi, Salvatore F; Guillén, Sergio; Traver, Vicente

2011-01-01

The design of Ambient Assisted Living (AAL) products is a very demanding challenge. AAL products creation is a complex iterative process which must accomplish exhaustive prerequisites about accessibility and usability. In this process the early detection of errors is crucial to create cost-effective systems. Computer-assisted tools can suppose a vital help to usability designers in order to avoid design errors. Specifically computer simulation of products in AAL environments can be used in all the design phases to support the validation. In this paper, a computer simulation tool for supporting usability designers in the creation of innovative AAL products is presented. This application will benefit their work saving time and improving the final system functionality.

Computational steering of GEM based detector simulations

NASA Astrophysics Data System (ADS)

Sheharyar, Ali; Bouhali, Othmane

2017-10-01

Gas based detector R&D relies heavily on full simulation of detectors and their optimization before final prototypes can be built and tested. These simulations in particular those with complex scenarios such as those involving high detector voltages or gas with larger gains are computationally intensive may take several days or weeks to complete. These long-running simulations usually run on the high-performance computers in batch mode. If the results lead to unexpected behavior, then the simulation might be rerun with different parameters. However, the simulations (or jobs) may have to wait in a queue until they get a chance to run again because the supercomputer is a shared resource that maintains a queue of other user programs as well and executes them as time and priorities permit. It may result in inefficient resource utilization and increase in the turnaround time for the scientific experiment. To overcome this issue, the monitoring of the behavior of a simulation, while it is running (or live), is essential. In this work, we employ the computational steering technique by coupling the detector simulations with a visualization package named VisIt to enable the exploration of the live data as it is produced by the simulation.

Microscopic approaches to liquid nitromethane detonation properties.

PubMed

Hervouët, Anaïs; Desbiens, Nicolas; Bourasseau, Emeric; Maillet, Jean-Bernard

2008-04-24

In this paper, thermodynamic and chemical properties of nitromethane are investigated using microscopic simulations. The Hugoniot curve of the inert explosive is computed using Monte Carlo simulations with a modified version of the adaptative Erpenbeck equation of state and a recently developed intermolecular potential. Molecular dynamic simulations of nitromethane decomposition have been performed using a reactive potential, allowing the calculation of kinetic rate constants and activation energies. Finally, the Crussard curve of detonation products as well as thermodynamic properties at the Chapman-Jouguet (CJ) point are computed using reactive ensemble Monte Carlo simulations. Results are in good agreement with both thermochemical calculations and experimental measurements.

Toothguide Trainer tests with color vision deficiency simulation monitor.

PubMed

Borbély, Judit; Varsányi, Balázs; Fejérdy, Pál; Hermann, Péter; Jakstat, Holger A

2010-01-01

The aim of this study was to evaluate whether simulated severe red and green color vision deficiency (CVD) influenced color matching results and to investigate whether training with Toothguide Trainer (TT) computer program enabled better color matching results. A total of 31 color normal dental students participated in the study. Every participant had to pass the Ishihara Test. Participants with a red/green color vision deficiency were excluded. A lecture on tooth color matching was given, and individual training with TT was performed. To measure the individual tooth color matching results in normal and color deficient display modes, the TT final exam was displayed on a calibrated monitor that served as a hardware-based method of simulating protanopy and deuteranopy. Data from the TT final exams were collected in normal and in severe red and green CVD-simulating monitor display modes. Color difference values for each participant in each display mode were computed (∑ΔE(ab)(*)), and the respective means and standard deviations were calculated. The Student's t-test was used in statistical evaluation. Participants made larger ΔE(ab)(*) errors in severe color vision deficient display modes than in the normal monitor mode. TT tests showed significant (p<0.05) difference in the tooth color matching results of severe green color vision deficiency simulation mode compared to normal vision mode. Students' shade matching results were significantly better after training (p=0.009). Computer-simulated severe color vision deficiency mode resulted in significantly worse color matching quality compared to normal color vision mode. Toothguide Trainer computer program improved color matching results. Copyright © 2010 Elsevier Ltd. All rights reserved.

Final Technical Report for ARRA Funding

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

Rusack, Roger; Mans, Jeremiah; Poling, Ronald

Final technical report of the University of Minnesota experimental high energy physics group for ARRA support. The Cryogenic Dark Matter Experiment (CDMS) used the funds received to construct a new passive shield to protect a high-purity germanium detector located in the Soudan mine in Northern Minnesota from cosmic rays. The BESIII and the CMS groups purchased computing hardware to assemble computer farms for data analysis and to generate large volumes of simulated data for comparison with the data collected.

Computational Flow Modeling of Human Upper Airway Breathing

NASA Astrophysics Data System (ADS)

Mylavarapu, Goutham

Computational modeling of biological systems have gained a lot of interest in biomedical research, in the recent past. This thesis focuses on the application of computational simulations to study airflow dynamics in human upper respiratory tract. With advancements in medical imaging, patient specific geometries of anatomically accurate respiratory tracts can now be reconstructed from Magnetic Resonance Images (MRI) or Computed Tomography (CT) scans, with better and accurate details than traditional cadaver cast models. Computational studies using these individualized geometrical models have advantages of non-invasiveness, ease, minimum patient interaction, improved accuracy over experimental and clinical studies. Numerical simulations can provide detailed flow fields including velocities, flow rates, airway wall pressure, shear stresses, turbulence in an airway. Interpretation of these physical quantities will enable to develop efficient treatment procedures, medical devices, targeted drug delivery etc. The hypothesis for this research is that computational modeling can predict the outcomes of a surgical intervention or a treatment plan prior to its application and will guide the physician in providing better treatment to the patients. In the current work, three different computational approaches Computational Fluid Dynamics (CFD), Flow-Structure Interaction (FSI) and Particle Flow simulations were used to investigate flow in airway geometries. CFD approach assumes airway wall as rigid, and relatively easy to simulate, compared to the more challenging FSI approach, where interactions of airway wall deformations with flow are also accounted. The CFD methodology using different turbulence models is validated against experimental measurements in an airway phantom. Two case-studies using CFD, to quantify a pre and post-operative airway and another, to perform virtual surgery to determine the best possible surgery in a constricted airway is demonstrated. The unsteady Large Eddy simulations (LES) and a steady Reynolds Averaged Navier Stokes (RANS) approaches in CFD modeling are discussed. The more challenging FSI approach is modeled first in simple two-dimensional anatomical geometry and then extended to simplified three dimensional geometry and finally in three dimensionally accurate geometries. The concepts of virtual surgery and the differences to CFD are discussed. Finally, the influence of various drug delivery parameters on particle deposition efficiency in airway anatomy are investigated through particle-flow simulations in a nasal airway model.

Airborne Electro-Optical Sensor Simulation System. Final Report.

ERIC Educational Resources Information Center

Hayworth, Don

The total system capability, including all the special purpose and general purpose hardware comprising the Airborne Electro-Optical Sensor Simulation (AEOSS) System, is described. The functional relationship between hardware portions is described together with interface to the software portion of the computer image generation. Supporting rationale…

A microcomputer model for simulating pressurized flow in a storm sewer system : final report.

DOT National Transportation Integrated Search

1989-01-01

A review was made of several computer programs capable of simulating sewer flows under surcharge or pressurized flow conditions. A modified version of the EXTRAN module of the SYMM model, called PFSM, was developed and attached to the FHYA Pooled Fun...

Real-time simulation of a spiking neural network model of the basal ganglia circuitry using general purpose computing on graphics processing units.

PubMed

Igarashi, Jun; Shouno, Osamu; Fukai, Tomoki; Tsujino, Hiroshi

2011-11-01

Real-time simulation of a biologically realistic spiking neural network is necessary for evaluation of its capacity to interact with real environments. However, the real-time simulation of such a neural network is difficult due to its high computational costs that arise from two factors: (1) vast network size and (2) the complicated dynamics of biologically realistic neurons. In order to address these problems, mainly the latter, we chose to use general purpose computing on graphics processing units (GPGPUs) for simulation of such a neural network, taking advantage of the powerful computational capability of a graphics processing unit (GPU). As a target for real-time simulation, we used a model of the basal ganglia that has been developed according to electrophysiological and anatomical knowledge. The model consists of heterogeneous populations of 370 spiking model neurons, including computationally heavy conductance-based models, connected by 11,002 synapses. Simulation of the model has not yet been performed in real-time using a general computing server. By parallelization of the model on the NVIDIA Geforce GTX 280 GPU in data-parallel and task-parallel fashion, faster-than-real-time simulation was robustly realized with only one-third of the GPU's total computational resources. Furthermore, we used the GPU's full computational resources to perform faster-than-real-time simulation of three instances of the basal ganglia model; these instances consisted of 1100 neurons and 33,006 synapses and were synchronized at each calculation step. Finally, we developed software for simultaneous visualization of faster-than-real-time simulation output. These results suggest the potential power of GPGPU techniques in real-time simulation of realistic neural networks. Copyright © 2011 Elsevier Ltd. All rights reserved.

Advanced Multiple Processor Configuration Study. Final Report.

ERIC Educational Resources Information Center

Clymer, S. J.

This summary of a study on multiple processor configurations includes the objectives, background, approach, and results of research undertaken to provide the Air Force with a generalized model of computer processor combinations for use in the evaluation of proposed flight training simulator computational designs. An analysis of a real-time flight…

Modeling of unit operating considerations in generating-capacity reliability evaluation. Volume 2. Computer-program documentation. Final report. [GENESIS, OPCON and OPPLAN

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

Patton, A.D.; Ayoub, A.K.; Singh, C.

1982-07-01

This report describes the structure and operation of prototype computer programs developed for a Monte Carlo simulation model, GENESIS, and for two analytical models, OPCON and OPPLAN. It includes input data requirements and sample test cases.

Automated Instructional Monitors for Complex Operational Tasks. Final Report.

ERIC Educational Resources Information Center

Feurzeig, Wallace

A computer-based instructional system is described which incorporates diagnosis of students difficulties in acquiring complex concepts and skills. A computer automatically generated a simulated display. It then monitored and analyzed a student's work in the performance of assigned training tasks. Two major tasks were studied. The first,…

Instruction Using Experiments in a Computer. Final Report.

ERIC Educational Resources Information Center

Fulton, John P.; Hazeltine, Barrett

Included are four computer programs which simulate experiments suitable for freshman engineering and physics courses. The subjects of the programs are ballistic trajectories, variable mass systems, trajectory of a particle under various forces, and design of an electronic emplifier. The report includes the problem statement, its objectives, the…

Teaching Pulmonary Gas Exchange Physiology Using Computer Modeling

ERIC Educational Resources Information Center

Kapitan, Kent S.

2008-01-01

Students often have difficulty understanding the relationship of O[subscript 2] consumption, CO[subscript 2] production, cardiac output, and distribution of ventilation-perfusion ratios in the lung to the final arterial blood gas composition. To overcome this difficulty, I have developed an interactive computer simulation of pulmonary gas exchange…

Computational Analysis and Simulation of Empathic Behaviors: a Survey of Empathy Modeling with Behavioral Signal Processing Framework.

PubMed

Xiao, Bo; Imel, Zac E; Georgiou, Panayiotis; Atkins, David C; Narayanan, Shrikanth S

2016-05-01

Empathy is an important psychological process that facilitates human communication and interaction. Enhancement of empathy has profound significance in a range of applications. In this paper, we review emerging directions of research on computational analysis of empathy expression and perception as well as empathic interactions, including their simulation. We summarize the work on empathic expression analysis by the targeted signal modalities (e.g., text, audio, and facial expressions). We categorize empathy simulation studies into theory-based emotion space modeling or application-driven user and context modeling. We summarize challenges in computational study of empathy including conceptual framing and understanding of empathy, data availability, appropriate use and validation of machine learning techniques, and behavior signal processing. Finally, we propose a unified view of empathy computation and offer a series of open problems for future research.

Determining mode excitations of vacuum electronics devices via three-dimensional simulations using the SOS code

NASA Technical Reports Server (NTRS)

Warren, Gary

1988-01-01

The SOS code is used to compute the resonance modes (frequency-domain information) of sample devices and separately to compute the transient behavior of the same devices. A code, DOT, is created to compute appropriate dot products of the time-domain and frequency-domain results. The transient behavior of individual modes in the device is then plotted. Modes in a coupled-cavity traveling-wave tube (CCTWT) section excited beam in separate simulations are analyzed. Mode energy vs. time and mode phase vs. time are computed and it is determined whether the transient waves are forward or backward waves for each case. Finally, the hot-test mode frequencies of the CCTWT section are computed.

Development and Evaluation of an Airplane Fuel Tank Ullage Composition Model. Volume 2. Experimental Determination of Airplane Fuel Tank Ullage Compositions

DTIC Science & Technology

1987-10-01

Airplane Fuel Tank Ullage Compositions ~C A. J. Roth BOEING MILITARY AIRPLANE COMPANY P. 0. Box 3707 Seattle, Washington 98124-2207 October 1987 FINAL...controlled mission simulations were made using the ModComp computer to control the Simulated Aircraft Fuel Tank Environment ( SAFTEI facility at Wright...of this report. iii PREFACE This is a final report of work conducted under F33615-84-C-2431 and submitted by the Boeing Military Airplane Company

Automatic mathematical modeling for real time simulation program (AI application)

NASA Technical Reports Server (NTRS)

Wang, Caroline; Purinton, Steve

1989-01-01

A methodology is described for automatic mathematical modeling and generating simulation models. The major objective was to create a user friendly environment for engineers to design, maintain, and verify their models; to automatically convert the mathematical models into conventional code for computation; and finally, to document the model automatically.

Software Partitioning Schemes for Advanced Simulation Computer Systems. Final Report.

ERIC Educational Resources Information Center

Clymer, S. J.

Conducted to design software partitioning techniques for use by the Air Force to partition a large flight simulator program for optimal execution on alternative configurations, this study resulted in a mathematical model which defines characteristics for an optimal partition, and a manually demonstrated partitioning algorithm design which…

Numerical Relativity, Black Hole Mergers, and Gravitational Waves: Part III

NASA Technical Reports Server (NTRS)

Centrella, Joan

2012-01-01

This series of 3 lectures will present recent developments in numerical relativity, and their applications to simulating black hole mergers and computing the resulting gravitational waveforms. In this third and final lecture, we present applications of the results of numerical relativity simulations to gravitational wave detection and astrophysics.

Development of Microcomputer Simulations for Vocational/Technical Education. Final Report.

ERIC Educational Resources Information Center

Randolph Technical Coll., Asheboro, NC.

A project investigated the feasibility of developing equipment simulations in vocational curricula using videotapes and microcomputers. To conduct the research, two pieces of equipment that could be used in vocational curricula throughout the North Carolina Community College System were chosen: (1) computer numerical control (CNC) lathe used in…

A DEVELOPMENTAL STUDY OF MEDICAL TRAINING SIMULATORS FOR ANESTHESIOLOGISTS. FINAL REPORT.

ERIC Educational Resources Information Center

ABRAHAMSON, STEPHEN; DENSON, JUDSON S.

IN THIS STUDY, A COMPUTER-CONTROLLED PATIENT SIMULATOR (SIM ONE) WAS DESIGNED, CONSTRUCTED, AND TESTED FOR THE TRAINING OF ANESTHESIOLOGY RESIDENTS AT THE UNIVERSITY OF SOUTHERN CALIFORNIA SCHOOL OF MEDICINE. THE TRAINING INVOLVED THE DEVELOPMENT OF SKILL IN ENDOTRACHEAL INTUBATION. THE EXPERIMENT INVOLVED 10 ANESTHESIOLOGY RESIDENTS. FIVE WERE…

The GeantV project: Preparing the future of simulation

DOE PAGES

Amadio, G.; J. Apostolakis; Bandieramonte, M.; ...

2015-12-23

Detector simulation is consuming at least half of the HEP computing cycles, and even so, experiments have to take hard decisions on what to simulate, as their needs greatly surpass the availability of computing resources. New experiments still in the design phase such as FCC, CLIC and ILC as well as upgraded versions of the existing LHC detectors will push further the simulation requirements. Since the increase in computing resources is not likely to keep pace with our needs, it is therefore necessary to explore innovative ways of speeding up simulation in order to sustain the progress of High Energymore » Physics. The GeantV project aims at developing a high performance detector simulation system integrating fast and full simulation that can be ported on different computing architectures, including CPU accelerators. After more than two years of R&D the project has produced a prototype capable of transporting particles in complex geometries exploiting micro-parallelism, SIMD and multithreading. Portability is obtained via C++ template techniques that allow the development of machine- independent computational kernels. Furthermore, a set of tables derived from Geant4 for cross sections and final states provides a realistic shower development and, having been ported into a Geant4 physics list, can be used as a basis for a direct performance comparison.« less

The preparedness level of final year medical students for an adequate medical approach to emergency cases: computer-based medical education in emergency medicine

PubMed Central

2014-01-01

Background We aimed to observe the preparedness level of final year medical students in approaching emergencies by computer-based simulation training and evaluate the efficacy of the program. Methods A computer-based prototype simulation program (Lsim), designed by researchers from the medical education and computer science departments, was used to present virtual cases for medical learning. Fifty-four final year medical students from Ondokuz Mayis University School of Medicine attended an education program on June 20, 2012 and were trained with Lsim. Volunteer attendants completed a pre-test and post-test exam at the beginning and end of the course, respectively, on the same day. Results Twenty-nine of the 54 students who attended the course accepted to take the pre-test and post-test exams; 58.6% (n = 17) were female. In 10 emergency medical cases, an average of 3.9 correct medical approaches were performed in the pre-test and an average of 9.6 correct medical approaches were performed in the post-test (t = 17.18, P = 0.006). Conclusions This study’s results showed that the readiness level of students for an adequate medical approach to emergency cases was very low. Computer-based training could help in the adequate approach of students to various emergency cases. PMID:24386919

ROMI-RIP: Rough mill rip-first simulator. Forest Service general technical report (Final)

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

Thomas, R.E.

1995-07-01

The ROugh Mill Rip-First Simulator (ROMI-RIP) is a computer software package that simulates the gang-ripping of lumber. ROMI-RIP was designed to closely simulate current machines and industrial practice. This simulator allows the user to perform `what if` analyses on various gang-rip-first rough mill operations with fixed, floating outer blade and all-movable blade arbors. ROMI-RIP accepts cutting bills with up to 300 different part sizes. Plots of processed boards are easily viewed or printed. Detailed summaries of processing steps (number of rips and crosscuts) and yields (single boards or entire board files) can also be viewed of printed. ROMI-RIP requires IBMmore » personal computers with 80286 of higher processors.« less

Fast estimation of first-order scattering in a medical x-ray computed tomography scanner using a ray-tracing technique.

PubMed

Liu, Xin

2014-01-01

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

Space Station communications and tracking systems modeling and RF link simulation

NASA Technical Reports Server (NTRS)

Tsang, Chit-Sang; Chie, Chak M.; Lindsey, William C.

1986-01-01

In this final report, the effort spent on Space Station Communications and Tracking System Modeling and RF Link Simulation is described in detail. The effort is mainly divided into three parts: frequency division multiple access (FDMA) system simulation modeling and software implementation; a study on design and evaluation of a functional computerized RF link simulation/analysis system for Space Station; and a study on design and evaluation of simulation system architecture. This report documents the results of these studies. In addition, a separate User's Manual on Space Communications Simulation System (SCSS) (Version 1) documents the software developed for the Space Station FDMA communications system simulation. The final report, SCSS user's manual, and the software located in the NASA JSC system analysis division's VAX 750 computer together serve as the deliverables from LinCom for this project effort.

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.

SAMICS marketing and distribution model

NASA Technical Reports Server (NTRS)

1978-01-01

A SAMICS (Solar Array Manufacturing Industry Costing Standards) was formulated as a computer simulation model. Given a proper description of the manufacturing technology as input, this model computes the manufacturing price of solar arrays for a broad range of production levels. This report presents a model for computing these marketing and distribution costs, the end point of the model being the loading dock of the final manufacturer.

F-14 modeling study

NASA Technical Reports Server (NTRS)

Levison, W. H.; Baron, S.

1984-01-01

Preliminary results in the application of a closed loop pilot/simulator model to the analysis of some simulator fidelity issues are discussed in the context of an air to air target tracking task. The closed loop model is described briefly. Then, problem simplifications that are employed to reduce computational costs are discussed. Finally, model results showing sensitivity of performance to various assumptions concerning the simulator and/or the pilot are presented.

Computer Simulation Modeling: A Method for Predicting the Utilities of Alternative Computer-Aided Treat Evaluation Algorithms

DTIC Science & Technology

1990-09-01

1988). Current versions of the ADATS have CATE systems insLzlled, but the software is still under development by the radar manufacturer, Contraves ...Italiana, a subcontractor to Martin Marietta (USA). Contraves Italiana will deliver the final version of the software to Martin Marietta in 1991. Until then

Phase II, improved work zone design guidelines and enhanced model of traffic delays in work zones : final report, March 2009.

DOT National Transportation Integrated Search

2009-03-01

This project contains three major parts. In the first part a digital computer simulation model was developed with the aim to model the traffic through a freeway work zone situation. The model was based on the Arena simulation software and used cumula...

Economic Analysis. Computer Simulation Models.

ERIC Educational Resources Information Center

Sterling Inst., Washington, DC. Educational Technology Center.

A multimedia course in economic analysis was developed and used in conjunction with the United States Naval Academy. (See ED 043 790 and ED 043 791 for final reports of the project evaluation and development model.) This volume of the text discusses the simulation of behavioral relationships among variable elements in an economy and presents…

Computational Analysis and Simulation of Empathic Behaviors: A Survey of Empathy Modeling with Behavioral Signal Processing Framework

PubMed Central

Xiao, Bo; Imel, Zac E.; Georgiou, Panayiotis; Atkins, David C.; Narayanan, Shrikanth S.

2017-01-01

Empathy is an important psychological process that facilitates human communication and interaction. Enhancement of empathy has profound significance in a range of applications. In this paper, we review emerging directions of research on computational analysis of empathy expression and perception as well as empathic interactions, including their simulation. We summarize the work on empathic expression analysis by the targeted signal modalities (e.g., text, audio, facial expressions). We categorize empathy simulation studies into theory-based emotion space modeling or application-driven user and context modeling. We summarize challenges in computational study of empathy including conceptual framing and understanding of empathy, data availability, appropriate use and validation of machine learning techniques, and behavior signal processing. Finally, we propose a unified view of empathy computation, and offer a series of open problems for future research. PMID:27017830

Improved computer simulation of the TCAS 3 circular array mounted on an aircraft

NASA Astrophysics Data System (ADS)

Rojas, R. G.; Chen, Y. C.; Burnside, Walter D.

1989-03-01

The Traffic advisory and Collision Avoidance System (TCAS) is being developed by the Federal Aviation Administration (FAA) to assist aircraft pilots in mid-air collision avoidance. This report concentrates on the computer simulation of the enchanced TCAS 2 systems mounted on a Boeing 727. First, the moment method is used to obtain an accurate model for the enhanced TCAS 2 antenna array. Then, the OSU Aircraft Code is used to generate theoretical radiation patterns of this model mounted on a simulated Boeing 727 model. Scattering error curves obtained from these patterns can be used to evaluate the performance of this system in determining the angular position of another aircraft with respect to the TCAS-equipped aircraft. Finally, the tracking of another aircraft is simulated when the TCAS-equipped aircraft follows a prescribed escape curve. In short, the computer models developed in this report have generality, completeness and yield reasonable results.

3D Parallel Multigrid Methods for Real-Time Fluid Simulation

NASA Astrophysics Data System (ADS)

Wan, Feifei; Yin, Yong; Zhang, Suiyu

2018-03-01

The multigrid method is widely used in fluid simulation because of its strong convergence. In addition to operating accuracy, operational efficiency is also an important factor to consider in order to enable real-time fluid simulation in computer graphics. For this problem, we compared the performance of the Algebraic Multigrid and the Geometric Multigrid in the V-Cycle and Full-Cycle schemes respectively, and analyze the convergence and speed of different methods. All the calculations are done on the parallel computing of GPU in this paper. Finally, we experiment with the 3D-grid for each scale, and give the exact experimental results.

Progressive Fracture of Fiber Composite Build-Up Structures

NASA Technical Reports Server (NTRS)

Gotsis, Pascal K.; Chamis, C. C.; Minnetyan, Levon

1997-01-01

Damage progression and fracture of built-up composite structures is evaluated by using computational simulation. The objective is to examine the behavior and response of a stiffened composite (0/ +/- 45/90)(sub s6) laminate panel by simulating the damage initiation, growth, accumulation, progression and propagation to structural collapse. An integrated computer code, CODSTRAN, was augmented for the simulation of the progressive damage and fracture of built-up composite structures under mechanical loading. Results show that damage initiation and progression have significant effect on the structural response. Influence of the type of loading is investigated on the damage initiation, propagation and final fracture of the build-up composite panel.

Progressive Fracture of Fiber Composite Build-Up Structures

NASA Technical Reports Server (NTRS)

Minnetyan, Levon; Gotsis, Pascal K.; Chamis, C. C.

1997-01-01

Damage progression and fracture of built-up composite structures is evaluated by using computational simulation. The objective is to examine the behavior and response of a stiffened composite (0 +/-45/90)(sub s6) laminate panel by simulating the damage initiation, growth, accumulation, progression and propagation to structural collapse. An integrated computer code CODSTRAN was augmented for the simulation of the progressive damage and fracture of built-up composite structures under mechanical loading. Results show that damage initiation and progression to have significant effect on the structural response. Influence of the type of loading is investigated on the damage initiation, propagation and final fracture of the build-up composite panel.

The building loads analysis system thermodynamics (BLAST) program, Version 2. 0: input booklet. Final report

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

Sowell, E.

1979-06-01

The Building Loads Analysis and System Thermodynamics (BLAST) program is a comprehensive set of subprograms for predicting energy consumption in buildings. There are three major subprograms: (1) the space load predicting subprogram, which computes hourly space loads in a building or zone based on user input and hourly weather data; (2) the air distribution system simulation subprogram, which uses the computed space load and user inputs describing the building air-handling system to calculate hot water or steam, chilled water, and electric energy demands; and (3) the central plant simulation program, which simulates boilers, chillers, onsite power generating equipment and solarmore » energy systems and computes monthly and annual fuel and electrical power consumption and plant life cycle cost.« less

A Fourier-based total-field/scattered-field technique for three-dimensional broadband simulations of elastic targets near a water-sand interface.

PubMed

Shao, Yu; Wang, Shumin

2016-12-01

The numerical simulation of acoustic scattering from elastic objects near a water-sand interface is critical to underwater target identification. Frequency-domain methods are computationally expensive, especially for large-scale broadband problems. A numerical technique is proposed to enable the efficient use of finite-difference time-domain method for broadband simulations. By incorporating a total-field/scattered-field boundary, the simulation domain is restricted inside a tightly bounded region. The incident field is further synthesized by the Fourier transform for both subcritical and supercritical incidences. Finally, the scattered far field is computed using a half-space Green's function. Numerical examples are further provided to demonstrate the accuracy and efficiency of the proposed technique.

Computer simulation techniques for artificial modification of the ionosphere. Final report 31 jan 79-30 apr 81

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

Vance, B.; Mendillo, M.

1981-04-30

A three-dimensional model of the ionosphere was developed including chemical reactions and neutral and plasma transport. The model uses Finite Element Simulation to simulate ionospheric modification rather than solving a set of differential equations. The initial conditions of the Los Alamos Scientific Laboratory experiments, Lagopedo Uno and Dos, were input to the model, and these events were simulated. Simulation results were compared to ground and rocketborne electron-content measurements. A simulation of the transport of released SF6 was also made.

Shock compression response of cold-rolled Ni/Al multilayer composites

DOE PAGES

Specht, Paul E.; Weihs, Timothy P.; Thadhani, Naresh N.

2017-01-06

Uniaxial strain, plate-on-plate impact experiments were performed on cold-rolled Ni/Al multilayer composites and the resulting Hugoniot was determined through time-resolved measurements combined with impedance matching. The experimental Hugoniot agreed with that previously predicted by two dimensional (2D) meso-scale calculations. Additional 2D meso-scale simulations were performed using the same computational method as the prior study to reproduce the experimentally measured free surface velocities and stress profiles. Finally, these simulations accurately replicated the experimental profiles, providing additional validation for the previous computational work.

Structure identification methods for atomistic simulations of crystalline materials

DOE PAGES

Stukowski, Alexander

2012-05-28

Here, we discuss existing and new computational analysis techniques to classify local atomic arrangements in large-scale atomistic computer simulations of crystalline solids. This article includes a performance comparison of typical analysis algorithms such as common neighbor analysis (CNA), centrosymmetry analysis, bond angle analysis, bond order analysis and Voronoi analysis. In addition we propose a simple extension to the CNA method that makes it suitable for multi-phase systems. Finally, we introduce a new structure identification algorithm, the neighbor distance analysis, which is designed to identify atomic structure units in grain boundaries.

Software for Brain Network Simulations: A Comparative Study

PubMed Central

Tikidji-Hamburyan, Ruben A.; Narayana, Vikram; Bozkus, Zeki; El-Ghazawi, Tarek A.

2017-01-01

Numerical simulations of brain networks are a critical part of our efforts in understanding brain functions under pathological and normal conditions. For several decades, the community has developed many software packages and simulators to accelerate research in computational neuroscience. In this article, we select the three most popular simulators, as determined by the number of models in the ModelDB database, such as NEURON, GENESIS, and BRIAN, and perform an independent evaluation of these simulators. In addition, we study NEST, one of the lead simulators of the Human Brain Project. First, we study them based on one of the most important characteristics, the range of supported models. Our investigation reveals that brain network simulators may be biased toward supporting a specific set of models. However, all simulators tend to expand the supported range of models by providing a universal environment for the computational study of individual neurons and brain networks. Next, our investigations on the characteristics of computational architecture and efficiency indicate that all simulators compile the most computationally intensive procedures into binary code, with the aim of maximizing their computational performance. However, not all simulators provide the simplest method for module development and/or guarantee efficient binary code. Third, a study of their amenability for high-performance computing reveals that NEST can almost transparently map an existing model on a cluster or multicore computer, while NEURON requires code modification if the model developed for a single computer has to be mapped on a computational cluster. Interestingly, parallelization is the weakest characteristic of BRIAN, which provides no support for cluster computations and limited support for multicore computers. Fourth, we identify the level of user support and frequency of usage for all simulators. Finally, we carry out an evaluation using two case studies: a large network with simplified neural and synaptic models and a small network with detailed models. These two case studies allow us to avoid any bias toward a particular software package. The results indicate that BRIAN provides the most concise language for both cases considered. Furthermore, as expected, NEST mostly favors large network models, while NEURON is better suited for detailed models. Overall, the case studies reinforce our general observation that simulators have a bias in the computational performance toward specific types of the brain network models. PMID:28775687

Development of MCNPX-ESUT computer code for simulation of neutron/gamma pulse height distribution

NASA Astrophysics Data System (ADS)

Abolfazl Hosseini, Seyed; Vosoughi, Naser; Zangian, Mehdi

2015-05-01

In this paper, the development of the MCNPX-ESUT (MCNPX-Energy Engineering of Sharif University of Technology) computer code for simulation of neutron/gamma pulse height distribution is reported. Since liquid organic scintillators like NE-213 are well suited and routinely used for spectrometry in mixed neutron/gamma fields, this type of detectors is selected for simulation in the present study. The proposed algorithm for simulation includes four main steps. The first step is the modeling of the neutron/gamma particle transport and their interactions with the materials in the environment and detector volume. In the second step, the number of scintillation photons due to charged particles such as electrons, alphas, protons and carbon nuclei in the scintillator material is calculated. In the third step, the transport of scintillation photons in the scintillator and lightguide is simulated. Finally, the resolution corresponding to the experiment is considered in the last step of the simulation. Unlike the similar computer codes like SCINFUL, NRESP7 and PHRESP, the developed computer code is applicable to both neutron and gamma sources. Hence, the discrimination of neutron and gamma in the mixed fields may be performed using the MCNPX-ESUT computer code. The main feature of MCNPX-ESUT computer code is that the neutron/gamma pulse height simulation may be performed without needing any sort of post processing. In the present study, the pulse height distributions due to a monoenergetic neutron/gamma source in NE-213 detector using MCNPX-ESUT computer code is simulated. The simulated neutron pulse height distributions are validated through comparing with experimental data (Gohil et al. Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, 664 (2012) 304-309.) and the results obtained from similar computer codes like SCINFUL, NRESP7 and Geant4. The simulated gamma pulse height distribution for a 137Cs source is also compared with the experimental data.

Scalable High Performance Computing: Direct and Large-Eddy Turbulent Flow Simulations Using Massively Parallel Computers

NASA Technical Reports Server (NTRS)

Morgan, Philip E.

2004-01-01

This final report contains reports of research related to the tasks "Scalable High Performance Computing: Direct and Lark-Eddy Turbulent FLow Simulations Using Massively Parallel Computers" and "Devleop High-Performance Time-Domain Computational Electromagnetics Capability for RCS Prediction, Wave Propagation in Dispersive Media, and Dual-Use Applications. The discussion of Scalable High Performance Computing reports on three objectives: validate, access scalability, and apply two parallel flow solvers for three-dimensional Navier-Stokes flows; develop and validate a high-order parallel solver for Direct Numerical Simulations (DNS) and Large Eddy Simulation (LES) problems; and Investigate and develop a high-order Reynolds averaged Navier-Stokes turbulence model. The discussion of High-Performance Time-Domain Computational Electromagnetics reports on five objectives: enhancement of an electromagnetics code (CHARGE) to be able to effectively model antenna problems; utilize lessons learned in high-order/spectral solution of swirling 3D jets to apply to solving electromagnetics project; transition a high-order fluids code, FDL3DI, to be able to solve Maxwell's Equations using compact-differencing; develop and demonstrate improved radiation absorbing boundary conditions for high-order CEM; and extend high-order CEM solver to address variable material properties. The report also contains a review of work done by the systems engineer.

A high-resolution physically-based global flood hazard map

NASA Astrophysics Data System (ADS)

Kaheil, Y.; Begnudelli, L.; McCollum, J.

2016-12-01

We present the results from a physically-based global flood hazard model. The model uses a physically-based hydrologic model to simulate river discharges, and 2D hydrodynamic model to simulate inundation. The model is set up such that it allows the application of large-scale flood hazard through efficient use of parallel computing. For hydrology, we use the Hillslope River Routing (HRR) model. HRR accounts for surface hydrology using Green-Ampt parameterization. The model is calibrated against observed discharge data from the Global Runoff Data Centre (GRDC) network, among other publicly-available datasets. The parallel-computing framework takes advantage of the river network structure to minimize cross-processor messages, and thus significantly increases computational efficiency. For inundation, we implemented a computationally-efficient 2D finite-volume model with wetting/drying. The approach consists of simulating flood along the river network by forcing the hydraulic model with the streamflow hydrographs simulated by HRR, and scaled up to certain return levels, e.g. 100 years. The model is distributed such that each available processor takes the next simulation. Given an approximate criterion, the simulations are ordered from most-demanding to least-demanding to ensure that all processors finalize almost simultaneously. Upon completing all simulations, the maximum envelope of flood depth is taken to generate the final map. The model is applied globally, with selected results shown from different continents and regions. The maps shown depict flood depth and extent at different return periods. These maps, which are currently available at 3 arc-sec resolution ( 90m) can be made available at higher resolutions where high resolution DEMs are available. The maps can be utilized by flood risk managers at the national, regional, and even local levels to further understand their flood risk exposure, exercise certain measures of mitigation, and/or transfer the residual risk financially through flood insurance programs.

An Annotated Selective Bibliography on Human Performance in Fault Diagnosis Tasks. Technical Report 435. Final Report.

ERIC Educational Resources Information Center

Johnson, William B.; And Others

This annotated bibliography developed in connection with an ongoing investigation of the use of computer simulations for fault diagnosis training cites 61 published works taken predominantly from the disciplines of engineering, psychology, and education. A review of the existing literature included computer searches of the past ten years of…

Simulation Training for Residents Focused on Mechanical Ventilation: A Randomized Trial Using Mannequin-Based Versus Computer-Based Simulation.

PubMed

Spadaro, Savino; Karbing, Dan Stieper; Fogagnolo, Alberto; Ragazzi, Riccardo; Mojoli, Francesco; Astolfi, Luca; Gioia, Antonio; Marangoni, Elisabetta; Rees, Stephen Edward; Volta, Carlo Alberto

2017-12-01

Advances in knowledge regarding mechanical ventilation (MV), in particular lung-protective ventilation strategies, have been shown to reduce mortality. However, the translation of these advances in knowledge into better therapeutic performance in real-life clinical settings continues to lag. High-fidelity simulation with a mannequin allows students to interact in lifelike situations; this may be a valuable addition to traditional didactic teaching. The purpose of this study is to compare computer-based and mannequin-based approaches for training residents on MV. This prospective randomized single-blind trial involved 50 residents. All participants attended the same didactic lecture on respiratory pathophysiology and were subsequently randomized into two groups: the mannequin group (n = 25) and the computer screen-based simulator group (n = 25). One week later, each underwent a training assessment using five different scenarios of acute respiratory failure of different etiologies. Later, both groups underwent further testing of patient management, using in situ high-fidelity simulation of a patient with acute respiratory distress syndrome. Baseline knowledge was not significantly different between the two groups (P = 0.72). Regarding the training assessment, no significant differences were detected between the groups. In the final assessment, the scores of only the mannequin group significantly improved between the training and final session in terms of either global rating score [3.0 (2.5-4.0) vs. 2.0 (2.0-3.0), P = 0.005] or percentage of key score (82% vs. 71%, P = 0.001). Mannequin-based simulation has the potential to improve skills in managing MV.

Flight Simulator: Use of SpaceGraph Display in an Instructor/Operator Station. Final Report.

ERIC Educational Resources Information Center

Sher, Lawrence D.

This report describes SpaceGraph, a new computer-driven display technology capable of showing space-filling images, i.e., true three dimensional displays, and discusses the advantages of this technology over flat displays for use with the instructor/operator station (IOS) of a flight simulator. Ideas resulting from 17 brainstorming sessions with…

Application of Simulation to Individualized Self-Paced Training. Final Report. TAEG Report No. 11-2.

ERIC Educational Resources Information Center

Lindahl, William H.; Gardner, James H.

Computer simulation is recognized as a valuable systems analysis research tool which enables the detailed examination, evaluation, and manipulation, under stated conditions, of a system without direct action on the system. This technique provides management with quantitative data on system performance and capabilities which can be used to compare…

Cognitive, Social, and Literacy Competencies: The Chelsea Bank Simulation Project. Year One: Final Report. [Volume 2]: Appendices.

ERIC Educational Resources Information Center

Duffy, Thomas; And Others

This supplementary volume presents appendixes A-E associated with a 1-year study which determined what secondary school students were doing as they engaged in the Chelsea Bank computer software simulation activities. Appendixes present the SCANS Analysis Coding Sheet; coding problem analysis of 50 video segments; student and teacher interview…

GATE Monte Carlo simulation of dose distribution using MapReduce in a cloud computing environment.

PubMed

Liu, Yangchuan; Tang, Yuguo; Gao, Xin

2017-12-01

The GATE Monte Carlo simulation platform has good application prospects of treatment planning and quality assurance. However, accurate dose calculation using GATE is time consuming. The purpose of this study is to implement a novel cloud computing method for accurate GATE Monte Carlo simulation of dose distribution using MapReduce. An Amazon Machine Image installed with Hadoop and GATE is created to set up Hadoop clusters on Amazon Elastic Compute Cloud (EC2). Macros, the input files for GATE, are split into a number of self-contained sub-macros. Through Hadoop Streaming, the sub-macros are executed by GATE in Map tasks and the sub-results are aggregated into final outputs in Reduce tasks. As an evaluation, GATE simulations were performed in a cubical water phantom for X-ray photons of 6 and 18 MeV. The parallel simulation on the cloud computing platform is as accurate as the single-threaded simulation on a local server and the simulation correctness is not affected by the failure of some worker nodes. The cloud-based simulation time is approximately inversely proportional to the number of worker nodes. For the simulation of 10 million photons on a cluster with 64 worker nodes, time decreases of 41× and 32× were achieved compared to the single worker node case and the single-threaded case, respectively. The test of Hadoop's fault tolerance showed that the simulation correctness was not affected by the failure of some worker nodes. The results verify that the proposed method provides a feasible cloud computing solution for GATE.

Web-Based Computational Chemistry Education with CHARMMing I: Lessons and Tutorial

PubMed Central

Miller, Benjamin T.; Singh, Rishi P.; Schalk, Vinushka; Pevzner, Yuri; Sun, Jingjun; Miller, Carrie S.; Boresch, Stefan; Ichiye, Toshiko; Brooks, Bernard R.; Woodcock, H. Lee

2014-01-01

This article describes the development, implementation, and use of web-based “lessons” to introduce students and other newcomers to computer simulations of biological macromolecules. These lessons, i.e., interactive step-by-step instructions for performing common molecular simulation tasks, are integrated into the collaboratively developed CHARMM INterface and Graphics (CHARMMing) web user interface (http://www.charmming.org). Several lessons have already been developed with new ones easily added via a provided Python script. In addition to CHARMMing's new lessons functionality, web-based graphical capabilities have been overhauled and are fully compatible with modern mobile web browsers (e.g., phones and tablets), allowing easy integration of these advanced simulation techniques into coursework. Finally, one of the primary objections to web-based systems like CHARMMing has been that “point and click” simulation set-up does little to teach the user about the underlying physics, biology, and computational methods being applied. In response to this criticism, we have developed a freely available tutorial to bridge the gap between graphical simulation setup and the technical knowledge necessary to perform simulations without user interface assistance. PMID:25057988

Web-based computational chemistry education with CHARMMing I: Lessons and tutorial.

PubMed

Miller, Benjamin T; Singh, Rishi P; Schalk, Vinushka; Pevzner, Yuri; Sun, Jingjun; Miller, Carrie S; Boresch, Stefan; Ichiye, Toshiko; Brooks, Bernard R; Woodcock, H Lee

2014-07-01

This article describes the development, implementation, and use of web-based "lessons" to introduce students and other newcomers to computer simulations of biological macromolecules. These lessons, i.e., interactive step-by-step instructions for performing common molecular simulation tasks, are integrated into the collaboratively developed CHARMM INterface and Graphics (CHARMMing) web user interface (http://www.charmming.org). Several lessons have already been developed with new ones easily added via a provided Python script. In addition to CHARMMing's new lessons functionality, web-based graphical capabilities have been overhauled and are fully compatible with modern mobile web browsers (e.g., phones and tablets), allowing easy integration of these advanced simulation techniques into coursework. Finally, one of the primary objections to web-based systems like CHARMMing has been that "point and click" simulation set-up does little to teach the user about the underlying physics, biology, and computational methods being applied. In response to this criticism, we have developed a freely available tutorial to bridge the gap between graphical simulation setup and the technical knowledge necessary to perform simulations without user interface assistance.

DNS of Flow in a Low-Pressure Turbine Cascade Using a Discontinuous-Galerkin Spectral-Element Method

NASA Technical Reports Server (NTRS)

Garai, Anirban; Diosady, Laslo Tibor; Murman, Scott; Madavan, Nateri

2015-01-01

A new computational capability under development for accurate and efficient high-fidelity direct numerical simulation (DNS) and large eddy simulation (LES) of turbomachinery is described. This capability is based on an entropy-stable Discontinuous-Galerkin spectral-element approach that extends to arbitrarily high orders of spatial and temporal accuracy and is implemented in a computationally efficient manner on a modern high performance computer architecture. A validation study using this method to perform DNS of flow in a low-pressure turbine airfoil cascade are presented. Preliminary results indicate that the method captures the main features of the flow. Discrepancies between the predicted results and the experiments are likely due to the effects of freestream turbulence not being included in the simulation and will be addressed in the final paper.

NMR diffusion simulation based on conditional random walk.

PubMed

Gudbjartsson, H; Patz, S

1995-01-01

The authors introduce here a new, very fast, simulation method for free diffusion in a linear magnetic field gradient, which is an extension of the conventional Monte Carlo (MC) method or the convolution method described by Wong et al. (in 12th SMRM, New York, 1993, p.10). In earlier NMR-diffusion simulation methods, such as the finite difference method (FD), the Monte Carlo method, and the deterministic convolution method, the outcome of the calculations depends on the simulation time step. In the authors' method, however, the results are independent of the time step, although, in the convolution method the step size has to be adequate for spins to diffuse to adjacent grid points. By always selecting the largest possible time step the computation time can therefore be reduced. Finally the authors point out that in simple geometric configurations their simulation algorithm can be used to reduce computation time in the simulation of restricted diffusion.

Progressive Fracture of Fiber Composite Builtup Structures

NASA Technical Reports Server (NTRS)

Gotsis, Pascal K.; Chamis, Christos C.; Minnetyan, Levon

1996-01-01

The damage progression and fracture of builtup composite structures was evaluated by using computational simulation to examine the behavior and response of a stiffened composite (0 +/- 45/90)(sub s6) laminate panel subjected to a bending load. The damage initiation, growth, accumulation, progression, and propagation to structural collapse were simulated. An integrated computer code (CODSTRAN) was augmented for the simulation of the progressive damage and fracture of builtup composite structures under mechanical loading. Results showed that damage initiation and progression have a significant effect on the structural response. Also investigated was the influence of different types of bending load on the damage initiation, propagation, and final fracture of the builtup composite panel.

Computer-assisted virtual preoperative planning in orthopedic surgery for acetabular fractures based on actual computed tomography data.

PubMed

Wang, Guang-Ye; Huang, Wen-Jun; Song, Qi; Qin, Yun-Tian; Liang, Jin-Feng

2016-12-01

Acetabular fractures have always been very challenging for orthopedic surgeons; therefore, appropriate preoperative evaluation and planning are particularly important. This study aimed to explore the application methods and clinical value of preoperative computer simulation (PCS) in treating pelvic and acetabular fractures. Spiral computed tomography (CT) was performed on 13 patients with pelvic and acetabular fractures, and Digital Imaging and Communications in Medicine (DICOM) data were then input into Mimics software to reconstruct three-dimensional (3D) models of actual pelvic and acetabular fractures for preoperative simulative reduction and fixation, and to simulate each surgical procedure. The times needed for virtual surgical modeling and reduction and fixation were also recorded. The average fracture-modeling time was 45 min (30-70 min), and the average time for bone reduction and fixation was 28 min (16-45 min). Among the surgical approaches planned for these 13 patients, 12 were finally adopted; 12 cases used the simulated surgical fixation, and only 1 case used a partial planned fixation method. PCS can provide accurate surgical plans and data support for actual surgeries.

Computational fluid dynamics at NASA Ames and the numerical aerodynamic simulation program

NASA Technical Reports Server (NTRS)

Peterson, V. L.

1985-01-01

Computers are playing an increasingly important role in the field of aerodynamics such as that they now serve as a major complement to wind tunnels in aerospace research and development. Factors pacing advances in computational aerodynamics are identified, including the amount of computational power required to take the next major step in the discipline. The four main areas of computational aerodynamics research at NASA Ames Research Center which are directed toward extending the state of the art are identified and discussed. Example results obtained from approximate forms of the governing equations are presented and discussed, both in the context of levels of computer power required and the degree to which they either further the frontiers of research or apply to programs of practical importance. Finally, the Numerical Aerodynamic Simulation Program--with its 1988 target of achieving a sustained computational rate of 1 billion floating-point operations per second--is discussed in terms of its goals, status, and its projected effect on the future of computational aerodynamics.

Computer Generated Image: Relative Training Effectiveness of Day Versus Night Visual Scenes. Final Report.

ERIC Educational Resources Information Center

Martin, Elizabeth L.; Cataneo, Daniel F.

A study was conducted by the Air Force to determine the extent to which takeoff/landing skills learned in a simulator equipped with a night visual system would transfer to daytime performance in the aircraft. A transfer-of-training design was used to assess the differential effectiveness of simulator training with a day versus a night…

Integrated Multiscale Modeling of Molecular Computing Devices. Final Report

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

Tim Schulze

2012-11-01

The general theme of this research has been to expand the capabilities of a simulation technique, Kinetic Monte Carlo (KMC) and apply it to study self-assembled nano-structures on epitaxial thin films. KMC simulates thin film growth and evolution by replacing the detailed dynamics of the system's evolution, which might otherwise be studied using molecular dynamics, with an appropriate stochastic process.

Scalable Cloning on Large-Scale GPU Platforms with Application to Time-Stepped Simulations on Grids

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

Yoginath, Srikanth B.; Perumalla, Kalyan S.

Cloning is a technique to efficiently simulate a tree of multiple what-if scenarios that are unraveled during the course of a base simulation. However, cloned execution is highly challenging to realize on large, distributed memory computing platforms, due to the dynamic nature of the computational load across clones, and due to the complex dependencies spanning the clone tree. In this paper, we present the conceptual simulation framework, algorithmic foundations, and runtime interface of CloneX, a new system we designed for scalable simulation cloning. It efficiently and dynamically creates whole logical copies of a dynamic tree of simulations across a largemore » parallel system without full physical duplication of computation and memory. The performance of a prototype implementation executed on up to 1,024 graphical processing units of a supercomputing system has been evaluated with three benchmarks—heat diffusion, forest fire, and disease propagation models—delivering a speed up of over two orders of magnitude compared to replicated runs. Finally, the results demonstrate a significantly faster and scalable way to execute many what-if scenario ensembles of large simulations via cloning using the CloneX interface.« less

Scalable and fast heterogeneous molecular simulation with predictive parallelization schemes

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

Guzman, Horacio V.; Junghans, Christoph; Kremer, Kurt

Multiscale and inhomogeneous molecular systems are challenging topics in the field of molecular simulation. In particular, modeling biological systems in the context of multiscale simulations and exploring material properties are driving a permanent development of new simulation methods and optimization algorithms. In computational terms, those methods require parallelization schemes that make a productive use of computational resources for each simulation and from its genesis. Here, we introduce the heterogeneous domain decomposition approach, which is a combination of an heterogeneity-sensitive spatial domain decomposition with an a priori rearrangement of subdomain walls. Within this approach and paper, the theoretical modeling and scalingmore » laws for the force computation time are proposed and studied as a function of the number of particles and the spatial resolution ratio. We also show the new approach capabilities, by comparing it to both static domain decomposition algorithms and dynamic load-balancing schemes. Specifically, two representative molecular systems have been simulated and compared to the heterogeneous domain decomposition proposed in this work. Finally, these two systems comprise an adaptive resolution simulation of a biomolecule solvated in water and a phase-separated binary Lennard-Jones fluid.« less

Scalable and fast heterogeneous molecular simulation with predictive parallelization schemes

DOE PAGES

Guzman, Horacio V.; Junghans, Christoph; Kremer, Kurt; ...

2017-11-27

Multiscale and inhomogeneous molecular systems are challenging topics in the field of molecular simulation. In particular, modeling biological systems in the context of multiscale simulations and exploring material properties are driving a permanent development of new simulation methods and optimization algorithms. In computational terms, those methods require parallelization schemes that make a productive use of computational resources for each simulation and from its genesis. Here, we introduce the heterogeneous domain decomposition approach, which is a combination of an heterogeneity-sensitive spatial domain decomposition with an a priori rearrangement of subdomain walls. Within this approach and paper, the theoretical modeling and scalingmore » laws for the force computation time are proposed and studied as a function of the number of particles and the spatial resolution ratio. We also show the new approach capabilities, by comparing it to both static domain decomposition algorithms and dynamic load-balancing schemes. Specifically, two representative molecular systems have been simulated and compared to the heterogeneous domain decomposition proposed in this work. Finally, these two systems comprise an adaptive resolution simulation of a biomolecule solvated in water and a phase-separated binary Lennard-Jones fluid.« less

Scalable Cloning on Large-Scale GPU Platforms with Application to Time-Stepped Simulations on Grids

DOE PAGES

Yoginath, Srikanth B.; Perumalla, Kalyan S.

2018-01-31

Cloning is a technique to efficiently simulate a tree of multiple what-if scenarios that are unraveled during the course of a base simulation. However, cloned execution is highly challenging to realize on large, distributed memory computing platforms, due to the dynamic nature of the computational load across clones, and due to the complex dependencies spanning the clone tree. In this paper, we present the conceptual simulation framework, algorithmic foundations, and runtime interface of CloneX, a new system we designed for scalable simulation cloning. It efficiently and dynamically creates whole logical copies of a dynamic tree of simulations across a largemore » parallel system without full physical duplication of computation and memory. The performance of a prototype implementation executed on up to 1,024 graphical processing units of a supercomputing system has been evaluated with three benchmarks—heat diffusion, forest fire, and disease propagation models—delivering a speed up of over two orders of magnitude compared to replicated runs. Finally, the results demonstrate a significantly faster and scalable way to execute many what-if scenario ensembles of large simulations via cloning using the CloneX interface.« less

Simulating supersymmetry at the SSC

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

Barnett, R.M.; Haber, H.E.

1984-08-01

Careful study of supersymmetric signatures at the SSC is required in order to distinguish them from Standard Model physics backgrounds. To this end, we have created an efficient, accurate computer program which simulates supersymmetric particle production and decay (or other new particles). We have incorporated the full matrix elements, keeping track of the polarizations of all intermediate states. (At this time hadronization of final-state partons is ignored). Using Monte Carlo techniques this program can generate any desired final-state distribution or individual events for Lego plots. Examples of the results of our study of supersymmetry at SSC are provided.

Experimental Adiabatic Quantum Factorization under Ambient Conditions Based on a Solid-State Single Spin System.

PubMed

Xu, Kebiao; Xie, Tianyu; Li, Zhaokai; Xu, Xiangkun; Wang, Mengqi; Ye, Xiangyu; Kong, Fei; Geng, Jianpei; Duan, Changkui; Shi, Fazhan; Du, Jiangfeng

2017-03-31

The adiabatic quantum computation is a universal and robust method of quantum computing. In this architecture, the problem can be solved by adiabatically evolving the quantum processor from the ground state of a simple initial Hamiltonian to that of a final one, which encodes the solution of the problem. Adiabatic quantum computation has been proved to be a compatible candidate for scalable quantum computation. In this Letter, we report on the experimental realization of an adiabatic quantum algorithm on a single solid spin system under ambient conditions. All elements of adiabatic quantum computation, including initial state preparation, adiabatic evolution (simulated by optimal control), and final state read-out, are realized experimentally. As an example, we found the ground state of the problem Hamiltonian S_{z}I_{z} on our adiabatic quantum processor, which can be mapped to the factorization of 35 into its prime factors 5 and 7.

Experimental Adiabatic Quantum Factorization under Ambient Conditions Based on a Solid-State Single Spin System

NASA Astrophysics Data System (ADS)

Xu, Kebiao; Xie, Tianyu; Li, Zhaokai; Xu, Xiangkun; Wang, Mengqi; Ye, Xiangyu; Kong, Fei; Geng, Jianpei; Duan, Changkui; Shi, Fazhan; Du, Jiangfeng

2017-03-01

The adiabatic quantum computation is a universal and robust method of quantum computing. In this architecture, the problem can be solved by adiabatically evolving the quantum processor from the ground state of a simple initial Hamiltonian to that of a final one, which encodes the solution of the problem. Adiabatic quantum computation has been proved to be a compatible candidate for scalable quantum computation. In this Letter, we report on the experimental realization of an adiabatic quantum algorithm on a single solid spin system under ambient conditions. All elements of adiabatic quantum computation, including initial state preparation, adiabatic evolution (simulated by optimal control), and final state read-out, are realized experimentally. As an example, we found the ground state of the problem Hamiltonian SzIz on our adiabatic quantum processor, which can be mapped to the factorization of 35 into its prime factors 5 and 7.

The change in critical technologies for computational physics

NASA Technical Reports Server (NTRS)

Watson, Val

1990-01-01

It is noted that the types of technology required for computational physics are changing as the field matures. Emphasis has shifted from computer technology to algorithm technology and, finally, to visual analysis technology as areas of critical research for this field. High-performance graphical workstations tied to a supercommunicator with high-speed communications along with the development of especially tailored visualization software has enabled analysis of highly complex fluid-dynamics simulations. Particular reference is made here to the development of visual analysis tools at NASA's Numerical Aerodynamics Simulation Facility. The next technology which this field requires is one that would eliminate visual clutter by extracting key features of simulations of physics and technology in order to create displays that clearly portray these key features. Research in the tuning of visual displays to human cognitive abilities is proposed. The immediate transfer of technology to all levels of computers, specifically the inclusion of visualization primitives in basic software developments for all work stations and PCs, is recommended.

spMC: an R-package for 3D lithological reconstructions based on spatial Markov chains

NASA Astrophysics Data System (ADS)

Sartore, Luca; Fabbri, Paolo; Gaetan, Carlo

2016-09-01

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

A parallel simulated annealing algorithm for standard cell placement on a hypercube computer

NASA Technical Reports Server (NTRS)

Jones, Mark Howard

1987-01-01

A parallel version of a simulated annealing algorithm is presented which is targeted to run on a hypercube computer. A strategy for mapping the cells in a two dimensional area of a chip onto processors in an n-dimensional hypercube is proposed such that both small and large distance moves can be applied. Two types of moves are allowed: cell exchanges and cell displacements. The computation of the cost function in parallel among all the processors in the hypercube is described along with a distributed data structure that needs to be stored in the hypercube to support parallel cost evaluation. A novel tree broadcasting strategy is used extensively in the algorithm for updating cell locations in the parallel environment. Studies on the performance of the algorithm on example industrial circuits show that it is faster and gives better final placement results than the uniprocessor simulated annealing algorithms. An improved uniprocessor algorithm is proposed which is based on the improved results obtained from parallelization of the simulated annealing algorithm.

'Towers in the Tempest' Computer Animation Submission

NASA Technical Reports Server (NTRS)

Shirah, Greg

2008-01-01

The following describes a computer animation that has been submitted to the ACM/SIGGRAPH 2008 computer graphics conference: 'Towers in the Tempest' clearly communicates recent scientific research into how hurricanes intensify. This intensification can be caused by a phenomenon called a 'hot tower.' For the first time, research meteorologists have run complex atmospheric simulations at a very fine temporal resolution of 3 minutes. Combining this simulation data with satellite observations enables detailed study of 'hot towers.' The science of 'hot towers' is described using: satellite observation data, conceptual illustrations, and a volumetric atmospheric simulation data. The movie starts by showing a 'hot tower' observed by NASA's Tropical Rainfall Measuring Mission (TRMM) spacecraft's three dimensional precipitation radar data of Hurricane Bonnie. Next, the dynamics of a hurricane and the formation of 'hot towers' are briefly explained using conceptual illustrations. Finally, volumetric cloud, wind, and vorticity data from a supercomputer simulation of Hurricane Bonnie are shown using volume techniques such as ray marching.

Simulation of the Two Stages Stretch-Blow Molding Process: Infrared Heating and Blowing Modeling

NASA Astrophysics Data System (ADS)

Bordival, M.; Schmidt, F. M.; Le Maoult, Y.; Velay, V.

2007-05-01

In the Stretch-Blow Molding (SBM) process, the temperature distribution of the reheated perform affects drastically the blowing kinematic, the bottle thickness distribution, as well as the orientation induced by stretching. Consequently, mechanical and optical properties of the final bottle are closely related to heating conditions. In order to predict the 3D temperature distribution of a rotating preform, numerical software using control-volume method has been developed. Since PET behaves like a semi-transparent medium, the radiative flux absorption was computed using Beer Lambert law. In a second step, 2D axi-symmetric simulations of the SBM have been developed using the finite element package ABAQUS®. Temperature profiles through the preform wall thickness and along its length were computed and applied as initial condition. Air pressure inside the preform was not considered as an input variable, but was automatically computed using a thermodynamic model. The heat transfer coefficient applied between the mold and the polymer was also measured. Finally, the G'sell law was used for modeling PET behavior. For both heating and blowing stage simulations, a good agreement has been observed with experimental measurements. This work is part of the European project "APT_PACK" (Advanced knowledge of Polymer deformation for Tomorrow's PACKaging).

A resilient and efficient CFD framework: Statistical learning tools for multi-fidelity and heterogeneous information fusion

NASA Astrophysics Data System (ADS)

Lee, Seungjoon; Kevrekidis, Ioannis G.; Karniadakis, George Em

2017-09-01

Exascale-level simulations require fault-resilient algorithms that are robust against repeated and expected software and/or hardware failures during computations, which may render the simulation results unsatisfactory. If each processor can share some global information about the simulation from a coarse, limited accuracy but relatively costless auxiliary simulator we can effectively fill-in the missing spatial data at the required times by a statistical learning technique - multi-level Gaussian process regression, on the fly; this has been demonstrated in previous work [1]. Based on the previous work, we also employ another (nonlinear) statistical learning technique, Diffusion Maps, that detects computational redundancy in time and hence accelerate the simulation by projective time integration, giving the overall computation a "patch dynamics" flavor. Furthermore, we are now able to perform information fusion with multi-fidelity and heterogeneous data (including stochastic data). Finally, we set the foundations of a new framework in CFD, called patch simulation, that combines information fusion techniques from, in principle, multiple fidelity and resolution simulations (and even experiments) with a new adaptive timestep refinement technique. We present two benchmark problems (the heat equation and the Navier-Stokes equations) to demonstrate the new capability that statistical learning tools can bring to traditional scientific computing algorithms. For each problem, we rely on heterogeneous and multi-fidelity data, either from a coarse simulation of the same equation or from a stochastic, particle-based, more "microscopic" simulation. We consider, as such "auxiliary" models, a Monte Carlo random walk for the heat equation and a dissipative particle dynamics (DPD) model for the Navier-Stokes equations. More broadly, in this paper we demonstrate the symbiotic and synergistic combination of statistical learning, domain decomposition, and scientific computing in exascale simulations.

GPU-accelerated computing for Lagrangian coherent structures of multi-body gravitational regimes

NASA Astrophysics Data System (ADS)

Lin, Mingpei; Xu, Ming; Fu, Xiaoyu

2017-04-01

Based on a well-established theoretical foundation, Lagrangian Coherent Structures (LCSs) have elicited widespread research on the intrinsic structures of dynamical systems in many fields, including the field of astrodynamics. Although the application of LCSs in dynamical problems seems straightforward theoretically, its associated computational cost is prohibitive. We propose a block decomposition algorithm developed on Compute Unified Device Architecture (CUDA) platform for the computation of the LCSs of multi-body gravitational regimes. In order to take advantage of GPU's outstanding computing properties, such as Shared Memory, Constant Memory, and Zero-Copy, the algorithm utilizes a block decomposition strategy to facilitate computation of finite-time Lyapunov exponent (FTLE) fields of arbitrary size and timespan. Simulation results demonstrate that this GPU-based algorithm can satisfy double-precision accuracy requirements and greatly decrease the time needed to calculate final results, increasing speed by approximately 13 times. Additionally, this algorithm can be generalized to various large-scale computing problems, such as particle filters, constellation design, and Monte-Carlo simulation.

Research study on stabilization and control: Modern sampled-data control theory. Continuous and discrete describing function analysis of the LST system. [with emphasis on the control moment gyroscope control loop

NASA Technical Reports Server (NTRS)

Kuo, B. C.; Singh, G.

1974-01-01

The dynamics of the Large Space Telescope (LST) control system were studied in order to arrive at a simplified model for computer simulation without loss of accuracy. The frictional nonlinearity of the Control Moment Gyroscope (CMG) Control Loop was analyzed in a model to obtain data for the following: (1) a continuous describing function for the gimbal friction nonlinearity; (2) a describing function of the CMG nonlinearity using an analytical torque equation; and (3) the discrete describing function and function plots for CMG functional linearity. Preliminary computer simulations are shown for the simplified LST system, first without, and then with analytical torque expressions. Transfer functions of the sampled-data LST system are also described. A final computer simulation is presented which uses elements of the simplified sampled-data LST system with analytical CMG frictional torque expressions.

Blade Displacement Predictions for the Full-Scale UH-60A Airloads Rotor

NASA Technical Reports Server (NTRS)

Bledron, Robert T.; Lee-Rausch, Elizabeth M.

2014-01-01

An unsteady Reynolds-Averaged Navier-Stokes solver for unstructured grids is loosely coupled to a rotorcraft comprehensive code and used to simulate two different test conditions from a wind-tunnel test of a full-scale UH-60A rotor. Performance data and sectional airloads from the simulation are compared with corresponding tunnel data to assess the level of fidelity of the aerodynamic aspects of the simulation. The focus then turns to a comparison of the blade displacements, both rigid (blade root) and elastic. Comparisons of computed root motions are made with data from three independent measurement systems. Finally, comparisons are made between computed elastic bending and elastic twist, and the corresponding measurements obtained from a photogrammetry system. Overall the correlation between computed and measured displacements was good, especially for the root pitch and lag motions and the elastic bending deformation. The correlation of root lead-lag motion and elastic twist deformation was less favorable.

Real-time dynamics and control strategies for space operations of flexible structures

NASA Technical Reports Server (NTRS)

Park, K. C.; Alvin, K. F.; Alexander, S.

1993-01-01

This project (NAG9-574) was meant to be a three-year research project. However, due to NASA's reorganizations during 1992, the project was funded only for one year. Accordingly, every effort was made to make the present final report as if the project was meant to be for one-year duration. Originally, during the first year we were planning to accomplish the following: we were to start with a three dimensional flexible manipulator beam with articulated joints and with a linear control-based controller applied at the joints; using this simple example, we were to design the software systems requirements for real-time processing, introduce the streamlining of various computational algorithms, perform the necessary reorganization of the partitioned simulation procedures, and assess the potential speed-up realization of the solution process by parallel computations. The three reports included as part of the final report address: the streamlining of various computational algorithms; the necessary reorganization of the partitioned simulation procedures, in particular the observer models; and an initial attempt of reconfiguring the flexible space structures.

Simulation Data as Data Streams

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

Abdulla, G; Arrighi, W; Critchlow, T

2003-11-18

Computational or scientific simulations are increasingly being applied to solve a variety of scientific problems. Domains such as astrophysics, engineering, chemistry, biology, and environmental studies are benefiting from this important capability. Simulations, however, produce enormous amounts of data that need to be analyzed and understood. In this overview paper, we describe scientific simulation data, its characteristics, and the way scientists generate and use the data. We then compare and contrast simulation data to data streams. Finally, we describe our approach to analyzing simulation data, present the AQSim (Ad-hoc Queries for Simulation data) system, and discuss some of the challenges thatmore » result from handling this kind of data.« less

Unsteady Aerodynamic Force Sensing from Strain Data

NASA Technical Reports Server (NTRS)

Pak, Chan-Gi

2017-01-01

A simple approach for computing unsteady aerodynamic forces from simulated measured strain data is proposed in this study. First, the deflection and slope of the structure are computed from the unsteady strain using the two-step approach. Velocities and accelerations of the structure are computed using the autoregressive moving average model, on-line parameter estimator, low-pass filter, and a least-squares curve fitting method together with analytical derivatives with respect to time. Finally, aerodynamic forces over the wing are computed using modal aerodynamic influence coefficient matrices, a rational function approximation, and a time-marching algorithm.

Theoretical, Experimental, and Computational Evaluation of Disk-Loaded Circular Wave Guides

NASA Technical Reports Server (NTRS)

Wallett, Thomas M.; Qureshi, A. Haq

1994-01-01

A disk-loaded circular wave guide structure and test fixture were fabricated. The dispersion characteristics were found by theoretical analysis, experimental testing, and computer simulation using the codes ARGUS and SOS. Interaction impedances were computed based on the corresponding dispersion characteristics. Finally, an equivalent circuit model for one period of the structure was chosen using equivalent circuit models for cylindrical wave guides of different radii. Optimum values for the discrete capacitors and inductors describing discontinuities between cylindrical wave guides were found using the computer code TOUCHSTONE.

Adapting the serial Alpgen parton-interaction generator to simulate LHC collisions on millions of parallel threads

DOE PAGES

Childers, J. T.; Uram, T. D.; LeCompte, T. J.; ...

2016-09-29

As the LHC moves to higher energies and luminosity, the demand for computing resources increases accordingly and will soon outpace the growth of the Worldwide LHC Computing Grid. To meet this greater demand, event generation Monte Carlo was targeted for adaptation to run on Mira, the supercomputer at the Argonne Leadership Computing Facility. Alpgen is a Monte Carlo event generation application that is used by LHC experiments in the simulation of collisions that take place in the Large Hadron Collider. Finally, this paper details the process by which Alpgen was adapted from a single-processor serial-application to a large-scale parallel-application andmore » the performance that was achieved.« less

Adapting the serial Alpgen parton-interaction generator to simulate LHC collisions on millions of parallel threads

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

Childers, J. T.; Uram, T. D.; LeCompte, T. J.

As the LHC moves to higher energies and luminosity, the demand for computing resources increases accordingly and will soon outpace the growth of the Worldwide LHC Computing Grid. To meet this greater demand, event generation Monte Carlo was targeted for adaptation to run on Mira, the supercomputer at the Argonne Leadership Computing Facility. Alpgen is a Monte Carlo event generation application that is used by LHC experiments in the simulation of collisions that take place in the Large Hadron Collider. Finally, this paper details the process by which Alpgen was adapted from a single-processor serial-application to a large-scale parallel-application andmore » the performance that was achieved.« less

Research in Computational Astrobiology

NASA Technical Reports Server (NTRS)

Chaban, Galina; Jaffe, Richard; Liang, Shoudan; New, Michael H.; Pohorille, Andrew; Wilson, Michael A.

2002-01-01

We present results from several projects in the new field of computational astrobiology, which is devoted to advancing our understanding of the origin, evolution and distribution of life in the Universe using theoretical and computational tools. We have developed a procedure for calculating long-range effects in molecular dynamics using a plane wave expansion of the electrostatic potential. This method is expected to be highly efficient for simulating biological systems on massively parallel supercomputers. We have perform genomics analysis on a family of actin binding proteins. We have performed quantum mechanical calculations on carbon nanotubes and nucleic acids, which simulations will allow us to investigate possible sources of organic material on the early earth. Finally, we have developed a model of protobiological chemistry using neural networks.

Parallel Three-Dimensional Computation of Fluid Dynamics and Fluid-Structure Interactions of Ram-Air Parachutes

NASA Technical Reports Server (NTRS)

Tezduyar, Tayfun E.

1998-01-01

This is a final report as far as our work at University of Minnesota is concerned. The report describes our research progress and accomplishments in development of high performance computing methods and tools for 3D finite element computation of aerodynamic characteristics and fluid-structure interactions (FSI) arising in airdrop systems, namely ram-air parachutes and round parachutes. This class of simulations involves complex geometries, flexible structural components, deforming fluid domains, and unsteady flow patterns. The key components of our simulation toolkit are a stabilized finite element flow solver, a nonlinear structural dynamics solver, an automatic mesh moving scheme, and an interface between the fluid and structural solvers; all of these have been developed within a parallel message-passing paradigm.

Computational cost of two alternative formulations of Cahn-Hilliard equations

NASA Astrophysics Data System (ADS)

Paszyński, Maciej; Gurgul, Grzegorz; Łoś, Marcin; Szeliga, Danuta

2018-05-01

In this paper we propose two formulations of Cahn-Hilliard equations, which have several applications in cancer growth modeling and material science phase-field simulations. The first formulation uses one C4 partial differential equations (PDEs) the second one uses two C2 PDEs. Finally, we compare the computational costs of direct solvers for both formulations, using the refined isogeometric analysis (rIGA) approach.

Interactive computer simulations of knee-replacement surgery.

PubMed

Gunther, Stephen B; Soto, Gabriel E; Colman, William W

2002-07-01

Current surgical training programs in the United States are based on an apprenticeship model. This model is outdated because it does not provide conceptual scaffolding, promote collaborative learning, or offer constructive reinforcement. Our objective was to create a more useful approach by preparing students and residents for operative cases using interactive computer simulations of surgery. Total-knee-replacement surgery (TKR) is an ideal procedure to model on the computer because there is a systematic protocol for the procedure. Also, this protocol is difficult to learn by the apprenticeship model because of the multiple instruments that must be used in a specific order. We designed an interactive computer tutorial to teach medical students and residents how to perform knee-replacement surgery. We also aimed to reinforce the specific protocol of the operative procedure. Our final goal was to provide immediate, constructive feedback. We created a computer tutorial by generating three-dimensional wire-frame models of the surgical instruments. Next, we applied a surface to the wire-frame models using three-dimensional modeling. Finally, the three-dimensional models were animated to simulate the motions of an actual TKR. The tutorial is a step-by-step tutorial that teaches and tests the correct sequence of steps in a TKR. The student or resident must select the correct instruments in the correct order. The learner is encouraged to learn the stepwise surgical protocol through repetitive use of the computer simulation. Constructive feedback is acquired through a grading system, which rates the student's or resident's ability to perform the task in the correct order. The grading system also accounts for the time required to perform the simulated procedure. We evaluated the efficacy of this teaching technique by testing medical students who learned by the computer simulation and those who learned by reading the surgical protocol manual. Both groups then performed TKR on manufactured bone models using real instruments. Their technique was graded with the standard protocol. The students who learned on the computer simulation performed the task in a shorter time and with fewer errors than the control group. They were also more engaged in the learning process. Surgical training programs generally lack a consistent approach to preoperative education related to surgical procedures. This interactive computer tutorial has allowed us to make a quantum leap in medical student and resident teaching in our orthopedic department because the students actually participate in the entire process. Our technique provides a linear, sequential method of skill acquisition and direct feedback, which is ideally suited for learning stepwise surgical protocols. Since our initial evaluation has shown the efficacy of this program, we have implemented this teaching tool into our orthopedic curriculum. Our plans for future work with this simulator include modeling procedures involving other anatomic areas of interest, such as the hip and shoulder.

Three-Dimensional Visualization of Ozone Process Data.

DTIC Science & Technology

1997-06-18

Scattered Multivariate Data. IEEE Computer Graphics & Applications. 11 (May), 47-55. Odman, M.T. and Ingram, C.L. (1996) Multiscale Air Quality Simulation...the Multiscale Air Quality Simulation Platform (MAQSIP) modeling system. MAQSIP is a modular comprehensive air quality modeling system which MCNC...photolyzed back again to nitric oxide. Finally, oxides of 6 nitrogen are terminated through loss or combination into nitric acid, organic nitrates

PyFly: A fast, portable aerodynamics simulator

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

Garcia, Daniel; Ghommem, M.; Collier, Nathaniel O.

Here, we present a fast, user-friendly implementation of a potential flow solver based on the unsteady vortex lattice method (UVLM), namely PyFly. UVLM computes the aerodynamic loads applied on lifting surfaces while capturing the unsteady effects such as the added mass forces, the growth of bound circulation, and the wake while assuming that the flow separation location is known a priori. This method is based on discretizing the body surface into a lattice of vortex rings and relies on the Biot–Savart law to construct the velocity field at every point in the simulated domain. We introduce the pointwise approximation approachmore » to simulate the interactions of the far-field vortices to overcome the computational burden associated with the classical implementation of UVLM. The computational framework uses the Python programming language to provide an easy to handle user interface while the computational kernels are written in Fortran. The mixed language approach enables high performance regarding solution time and great flexibility concerning easiness of code adaptation to different system configurations and applications. The computational tool predicts the unsteady aerodynamic behavior of multiple moving bodies (e.g., flapping wings, rotating blades, suspension bridges) subject to incoming air. The aerodynamic simulator can also deal with enclosure effects, multi-body interactions, and B-spline representation of body shapes. Finally, we simulate different aerodynamic problems to illustrate the usefulness and effectiveness of PyFly.« less

PyFly: A fast, portable aerodynamics simulator

DOE PAGES

Garcia, Daniel; Ghommem, M.; Collier, Nathaniel O.; ...

2018-03-14

Here, we present a fast, user-friendly implementation of a potential flow solver based on the unsteady vortex lattice method (UVLM), namely PyFly. UVLM computes the aerodynamic loads applied on lifting surfaces while capturing the unsteady effects such as the added mass forces, the growth of bound circulation, and the wake while assuming that the flow separation location is known a priori. This method is based on discretizing the body surface into a lattice of vortex rings and relies on the Biot–Savart law to construct the velocity field at every point in the simulated domain. We introduce the pointwise approximation approachmore » to simulate the interactions of the far-field vortices to overcome the computational burden associated with the classical implementation of UVLM. The computational framework uses the Python programming language to provide an easy to handle user interface while the computational kernels are written in Fortran. The mixed language approach enables high performance regarding solution time and great flexibility concerning easiness of code adaptation to different system configurations and applications. The computational tool predicts the unsteady aerodynamic behavior of multiple moving bodies (e.g., flapping wings, rotating blades, suspension bridges) subject to incoming air. The aerodynamic simulator can also deal with enclosure effects, multi-body interactions, and B-spline representation of body shapes. Finally, we simulate different aerodynamic problems to illustrate the usefulness and effectiveness of PyFly.« less

Large-scale large eddy simulation of nuclear reactor flows: Issues and perspectives

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

Merzari, Elia; Obabko, Aleks; Fischer, Paul

Numerical simulation has been an intrinsic part of nuclear engineering research since its inception. In recent years a transition is occurring toward predictive, first-principle-based tools such as computational fluid dynamics. Even with the advent of petascale computing, however, such tools still have significant limitations. In the present work some of these issues, and in particular the presence of massive multiscale separation, are discussed, as well as some of the research conducted to mitigate them. Petascale simulations at high fidelity (large eddy simulation/direct numerical simulation) were conducted with the massively parallel spectral element code Nek5000 on a series of representative problems.more » These simulations shed light on the requirements of several types of simulation: (1) axial flow around fuel rods, with particular attention to wall effects; (2) natural convection in the primary vessel; and (3) flow in a rod bundle in the presence of spacing devices. Finally, the focus of the work presented here is on the lessons learned and the requirements to perform these simulations at exascale. Additional physical insight gained from these simulations is also emphasized.« less

Large-scale large eddy simulation of nuclear reactor flows: Issues and perspectives

DOE PAGES

Merzari, Elia; Obabko, Aleks; Fischer, Paul; ...

2016-11-03

Numerical simulation has been an intrinsic part of nuclear engineering research since its inception. In recent years a transition is occurring toward predictive, first-principle-based tools such as computational fluid dynamics. Even with the advent of petascale computing, however, such tools still have significant limitations. In the present work some of these issues, and in particular the presence of massive multiscale separation, are discussed, as well as some of the research conducted to mitigate them. Petascale simulations at high fidelity (large eddy simulation/direct numerical simulation) were conducted with the massively parallel spectral element code Nek5000 on a series of representative problems.more » These simulations shed light on the requirements of several types of simulation: (1) axial flow around fuel rods, with particular attention to wall effects; (2) natural convection in the primary vessel; and (3) flow in a rod bundle in the presence of spacing devices. Finally, the focus of the work presented here is on the lessons learned and the requirements to perform these simulations at exascale. Additional physical insight gained from these simulations is also emphasized.« less

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

NASA Astrophysics Data System (ADS)

Chen, Jundong

2018-03-01

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

Efficiency analysis of numerical integrations for finite element substructure in real-time hybrid simulation

NASA Astrophysics Data System (ADS)

Wang, Jinting; Lu, Liqiao; Zhu, Fei

2018-01-01

Finite element (FE) is a powerful tool and has been applied by investigators to real-time hybrid simulations (RTHSs). This study focuses on the computational efficiency, including the computational time and accuracy, of numerical integrations in solving FE numerical substructure in RTHSs. First, sparse matrix storage schemes are adopted to decrease the computational time of FE numerical substructure. In this way, the task execution time (TET) decreases such that the scale of the numerical substructure model increases. Subsequently, several commonly used explicit numerical integration algorithms, including the central difference method (CDM), the Newmark explicit method, the Chang method and the Gui-λ method, are comprehensively compared to evaluate their computational time in solving FE numerical substructure. CDM is better than the other explicit integration algorithms when the damping matrix is diagonal, while the Gui-λ (λ = 4) method is advantageous when the damping matrix is non-diagonal. Finally, the effect of time delay on the computational accuracy of RTHSs is investigated by simulating structure-foundation systems. Simulation results show that the influences of time delay on the displacement response become obvious with the mass ratio increasing, and delay compensation methods may reduce the relative error of the displacement peak value to less than 5% even under the large time-step and large time delay.

Development, Verification and Use of Gust Modeling in the NASA Computational Fluid Dynamics Code FUN3D

NASA Technical Reports Server (NTRS)

Bartels, Robert E.

2012-01-01

This paper presents the implementation of gust modeling capability in the CFD code FUN3D. The gust capability is verified by computing the response of an airfoil to a sharp edged gust. This result is compared with the theoretical result. The present simulations will be compared with other CFD gust simulations. This paper also serves as a users manual for FUN3D gust analyses using a variety of gust profiles. Finally, the development of an Auto-Regressive Moving-Average (ARMA) reduced order gust model using a gust with a Gaussian profile in the FUN3D code is presented. ARMA simulated results of a sequence of one-minus-cosine gusts is shown to compare well with the same gust profile computed with FUN3D. Proper Orthogonal Decomposition (POD) is combined with the ARMA modeling technique to predict the time varying pressure coefficient increment distribution due to a novel gust profile. The aeroelastic response of a pitch/plunge airfoil to a gust environment is computed with a reduced order model, and compared with a direct simulation of the system in the FUN3D code. The two results are found to agree very well.

Train-to-train rear end impact tests - volume II - impact test summaries

DOT National Transportation Integrated Search

1977-03-31

This final report documents these nine tests. Volume I, Pre-Impact Determination of Vehicle Properties, summarizes the vehicle properties obtained prior to the impact tests. These vehicle properties were used in computer simulation of the impact test...

More than just a game: the role of simulation in the teaching of product design and entrepreneurship to mechanical engineering students

NASA Astrophysics Data System (ADS)

Costello, Gabriel J.

2017-11-01

The purpose of this work is to contribute to the debate on the best pedagogical approach to developing undergraduate mechanical engineering skills to meet the requirements of contemporary complex working environments. The paper provides an example of using student-entrepreneur collaboration in the teaching of modules to Mechanical Engineering final-year students. Problem-based learning (PBL) is one of the most significant recent innovations in the area of education for the professions. This work proposes to make an original contribution by simulating a real-life entrepreneur interaction for the students. The current literature largely confines simulation-based learning to computer applications such as games. However, this paper argues that role playing by students interfacing with technology start-ups can also be regarded as 'simulation' in a wider sense. Consequently, the paper proposes the concept of simulation-action learning as an enhancement of PBL and to distinguish it from computer simulation.

Accelerating population balance-Monte Carlo simulation for coagulation dynamics from the Markov jump model, stochastic algorithm and GPU parallel computing

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

Xu, Zuwei; Zhao, Haibo, E-mail: klinsmannzhb@163.com; Zheng, Chuguang

2015-01-15

This paper proposes a comprehensive framework for accelerating population balance-Monte Carlo (PBMC) simulation of particle coagulation dynamics. By combining Markov jump model, weighted majorant kernel and GPU (graphics processing unit) parallel computing, a significant gain in computational efficiency is achieved. The Markov jump model constructs a coagulation-rule matrix of differentially-weighted simulation particles, so as to capture the time evolution of particle size distribution with low statistical noise over the full size range and as far as possible to reduce the number of time loopings. Here three coagulation rules are highlighted and it is found that constructing appropriate coagulation rule providesmore » a route to attain the compromise between accuracy and cost of PBMC methods. Further, in order to avoid double looping over all simulation particles when considering the two-particle events (typically, particle coagulation), the weighted majorant kernel is introduced to estimate the maximum coagulation rates being used for acceptance–rejection processes by single-looping over all particles, and meanwhile the mean time-step of coagulation event is estimated by summing the coagulation kernels of rejected and accepted particle pairs. The computational load of these fast differentially-weighted PBMC simulations (based on the Markov jump model) is reduced greatly to be proportional to the number of simulation particles in a zero-dimensional system (single cell). Finally, for a spatially inhomogeneous multi-dimensional (multi-cell) simulation, the proposed fast PBMC is performed in each cell, and multiple cells are parallel processed by multi-cores on a GPU that can implement the massively threaded data-parallel tasks to obtain remarkable speedup ratio (comparing with CPU computation, the speedup ratio of GPU parallel computing is as high as 200 in a case of 100 cells with 10 000 simulation particles per cell). These accelerating approaches of PBMC are demonstrated in a physically realistic Brownian coagulation case. The computational accuracy is validated with benchmark solution of discrete-sectional method. The simulation results show that the comprehensive approach can attain very favorable improvement in cost without sacrificing computational accuracy.« less

Core Binding Site of a Thioflavin-T-Derived Imaging Probe on Amyloid β Fibrils Predicted by Computational Methods.

PubMed

Kawai, Ryoko; Araki, Mitsugu; Yoshimura, Masashi; Kamiya, Narutoshi; Ono, Masahiro; Saji, Hideo; Okuno, Yasushi

2018-05-16

Development of new diagnostic imaging probes for Alzheimer's disease, such as positron emission tomography (PET) and single photon emission computed tomography (SPECT) probes, has been strongly desired. In this study, we investigated the most accessible amyloid β (Aβ) binding site of [ 123 I]IMPY, a Thioflavin-T-derived SPECT probe, using experimental and computational methods. First, we performed a competitive inhibition assay with Orange-G, which recognizes the KLVFFA region in Aβ fibrils, suggesting that IMPY and Orange-G bind to different sites in Aβ fibrils. Next, we precisely predicted the IMPY binding site on a multiple-protofilament Aβ fibril model using computational approaches, consisting of molecular dynamics and docking simulations. We generated possible IMPY-binding structures using docking simulations to identify candidates for probe-binding sites. The binding free energy of IMPY with the Aβ fibril was calculated by a free energy simulation method, MP-CAFEE. These computational results suggest that IMPY preferentially binds to an interfacial pocket located between two protofilaments and is stabilized mainly through hydrophobic interactions. Finally, our computational approach was validated by comparing it with the experimental results. The present study demonstrates the possibility of computational approaches to screen new PET/SPECT probes for Aβ imaging.

Computational techniques for ECG analysis and interpretation in light of their contribution to medical advances

PubMed Central

Mincholé, Ana; Martínez, Juan Pablo; Laguna, Pablo; Rodriguez, Blanca

2018-01-01

Widely developed for clinical screening, electrocardiogram (ECG) recordings capture the cardiac electrical activity from the body surface. ECG analysis can therefore be a crucial first step to help diagnose, understand and predict cardiovascular disorders responsible for 30% of deaths worldwide. Computational techniques, and more specifically machine learning techniques and computational modelling are powerful tools for classification, clustering and simulation, and they have recently been applied to address the analysis of medical data, especially ECG data. This review describes the computational methods in use for ECG analysis, with a focus on machine learning and 3D computer simulations, as well as their accuracy, clinical implications and contributions to medical advances. The first section focuses on heartbeat classification and the techniques developed to extract and classify abnormal from regular beats. The second section focuses on patient diagnosis from whole recordings, applied to different diseases. The third section presents real-time diagnosis and applications to wearable devices. The fourth section highlights the recent field of personalized ECG computer simulations and their interpretation. Finally, the discussion section outlines the challenges of ECG analysis and provides a critical assessment of the methods presented. The computational methods reported in this review are a strong asset for medical discoveries and their translation to the clinical world may lead to promising advances. PMID:29321268

Numerical simulation of a powered-lift landing, tracking flow features using overset grids, and simulation of high lift devices on a fighter-lift-and-control wing

NASA Technical Reports Server (NTRS)

Chawla, Kalpana

1993-01-01

Attached as appendices to this report are documents describing work performed on the simulation of a landing powered-lift delta wing, the tracking of flow features using overset grids, and the simulation of flaps on the Wright Patterson Lab's fighter-lift-and-control (FLAC) wing. Numerical simulation of a powered-lift landing includes the computation of flow about a delta wing at four fixed heights as well as a simulated landing, in which the delta wing descends toward the ground. Comparison of computed and experimental lift coefficients indicates that the simulations capture the qualitative trends in lift-loss encountered by thrust-vectoring aircraft operating in ground effect. Power spectra of temporal variations of pressure indicate computed vortex shedding frequencies close to the jet exit are in the experimentally observed frequency range; the power spectra of pressure also provide insights into the mechanisms of lift oscillations. Also, a method for using overset grids to track dynamic flow features is described and the method is validated by tracking a moving shock and vortices shed behind a circular cylinder. Finally, Chimera gridding strategies were used to develop pressure coefficient contours for the FLAC wing for a Mach no. of 0.18 and Reynolds no. of 2.5 million.

Cosmological N-body Simulation

NASA Astrophysics Data System (ADS)

Lake, George

1994-05-01

.90ex> }}} The ``N'' in N-body calculations has doubled every year for the last two decades. To continue this trend, the UW N-body group is working on algorithms for the fast evaluation of gravitational forces on parallel computers and establishing rigorous standards for the computations. In these algorithms, the computational cost per time step is ~ 10(3) pairwise forces per particle. A new adaptive time integrator enables us to perform high quality integrations that are fully temporally and spatially adaptive. SPH--smoothed particle hydrodynamics will be added to simulate the effects of dissipating gas and magnetic fields. The importance of these calculations is two-fold. First, they determine the nonlinear consequences of theories for the structure of the Universe. Second, they are essential for the interpretation of observations. Every galaxy has six coordinates of velocity and position. Observations determine two sky coordinates and a line of sight velocity that bundles universal expansion (distance) together with a random velocity created by the mass distribution. Simulations are needed to determine the underlying structure and masses. The importance of simulations has moved from ex post facto explanation to an integral part of planning large observational programs. I will show why high quality simulations with ``large N'' are essential to accomplish our scientific goals. This year, our simulations have N >~ 10(7) . This is sufficient to tackle some niche problems, but well short of our 5 year goal--simulating The Sloan Digital Sky Survey using a few Billion particles (a Teraflop-year simulation). Extrapolating past trends, we would have to ``wait'' 7 years for this hundred-fold improvement. Like past gains, significant changes in the computational methods are required for these advances. I will describe new algorithms, algorithmic hacks and a dedicated computer to perform Billion particle simulations. Finally, I will describe research that can be enabled by Petaflop computers. This research is supported by the NASA HPCC/ESS program.

High-power graphic computers for visual simulation: a real-time--rendering revolution

NASA Technical Reports Server (NTRS)

Kaiser, M. K.

1996-01-01

Advances in high-end graphics computers in the past decade have made it possible to render visual scenes of incredible complexity and realism in real time. These new capabilities make it possible to manipulate and investigate the interactions of observers with their visual world in ways once only dreamed of. This paper reviews how these developments have affected two preexisting domains of behavioral research (flight simulation and motion perception) and have created a new domain (virtual environment research) which provides tools and challenges for the perceptual psychologist. Finally, the current limitations of these technologies are considered, with an eye toward how perceptual psychologist might shape future developments.

A survey on hair modeling: styling, simulation, and rendering.

PubMed

Ward, Kelly; Bertails, Florence; Kim, Tae-Yong; Marschner, Stephen R; Cani, Marie-Paule; Lin, Ming C

2007-01-01

Realistic hair modeling is a fundamental part of creating virtual humans in computer graphics. This paper surveys the state of the art in the major topics of hair modeling: hairstyling, hair simulation, and hair rendering. Because of the difficult, often unsolved problems that arise in all these areas, a broad diversity of approaches are used, each with strengths that make it appropriate for particular applications. We discuss each of these major topics in turn, presenting the unique challenges facing each area and describing solutions that have been presented over the years to handle these complex issues. Finally, we outline some of the remaining computational challenges in hair modeling.

Simulations of Cold Electroweak Baryogenesis: quench from portal coupling to new singlet field

NASA Astrophysics Data System (ADS)

Mou, Zong-Gang; Saffin, Paul M.; Tranberg, Anders

2018-01-01

We compute the baryon asymmetry generated from Cold Electroweak Baryogenesis, when a dynamical Beyond-the-Standard-Model scalar singlet field triggers the spinodal transition. Using a simple potential for this additional field, we match the speed of the quench to earlier simulations with a "by-hand" mass flip. We find that for the parameter subspace most similar to a by-hand transition, the final baryon asymmetry shows a similar dependence on quench time and is of the same magnitude. For more general parameter choices the Higgs-singlet dynamics can be very complicated, resulting in an enhancement of the final baryon asymmetry. Our results validate and generalise results of simulations in the literature and open up the Cold Electroweak Baryogenesis scenario to further model building.

Investigating the Compton Effect with a Spreadsheet.

ERIC Educational Resources Information Center

Kinderman, Jesusa Valdez

1992-01-01

Describes a computer simulation of the Compton effect designed to lead students to discover (1) the relationship of the electron's final kinetic energy to its angle of scattering and (2) the relationship between the scattering angles of the outgoing electron and photon. (MDH)

SOME STATISTICAL TOOLS FOR EVALUATING COMPUTER SIMULATIONS: A DATA ANALYSIS. (R825381)

EPA Science Inventory

The perspectives, information and conclusions conveyed in research project abstracts, progress reports, final reports, journal abstracts and journal publications convey the viewpoints of the principal investigator and may not represent the views and policies of ORD and EPA. Concl...

Modeling and Simulation Environment for Critical Infrastructure Protection

DTIC Science & Technology

2006-06-20

address at the triennial International Symposium on Mathematical Programming, held in Copenhagen, Denmark in August 2003. Finally, in very recent work... Teleworking - The human and organizational issues of computer and information security. Paper presented at the 11th Annual Conference on Human

Computational and experimental aftbody flow fields for hypersonic, airbreathing configurations with scramjet exhaust flow simulation

NASA Technical Reports Server (NTRS)

Huebner, Lawrence D.; Tatum, Kenneth E.

1991-01-01

Computational results are presented for three issues pertinent to hypersonic, airbreathing vehicles employing scramjet exhaust flow simulation. The first issue consists of a comparison of schlieren photographs obtained on the aftbody of a cruise missile configuration under powered conditions with two-dimensional computational solutions. The second issue presents the powered aftbody effects of modeling the inlet with a fairing to divert the external flow as compared to an operating flow-through inlet on a generic hypersonic vehicle. Finally, a comparison of solutions examining the potential of testing powered configurations in a wind-off, instead of a wind-on, environment, indicate that, depending on the extent of the three-dimensional plume, it may be possible to test aftbody powered hypersonic, airbreathing configurations in a wind-off environment.

History of the numerical aerodynamic simulation program

NASA Technical Reports Server (NTRS)

Peterson, Victor L.; Ballhaus, William F., Jr.

1987-01-01

The Numerical Aerodynamic Simulation (NAS) program has reached a milestone with the completion of the initial operating configuration of the NAS Processing System Network. This achievement is the first major milestone in the continuing effort to provide a state-of-the-art supercomputer facility for the national aerospace community and to serve as a pathfinder for the development and use of future supercomputer systems. The underlying factors that motivated the initiation of the program are first identified and then discussed. These include the emergence and evolution of computational aerodynamics as a powerful new capability in aerodynamics research and development, the computer power required for advances in the discipline, the complementary nature of computation and wind tunnel testing, and the need for the government to play a pathfinding role in the development and use of large-scale scientific computing systems. Finally, the history of the NAS program is traced from its inception in 1975 to the present time.

Reduction of Simulation Times for High-Q Structures using the Resonance Equation

DOE PAGES

Hall, Thomas Wesley; Bandaru, Prabhakar R.; Rees, Daniel Earl

2015-11-17

Simulating steady state performance of high quality factor (Q) resonant RF structures is computationally difficult for structures with sizes on the order of more than a few wavelengths because of the long times (on the order of ~ 0.1 ms) required to achieve steady state in comparison with maximum time step that can be used in the simulation (typically, on the order of ~ 1 ps). This paper presents analytical and computational approaches that can be used to accelerate the simulation of the steady state performance of such structures. The basis of the proposed approach is the utilization of amore » larger amplitude signal at the beginning to achieve steady state earlier relative to the nominal input signal. Finally, the methodology for finding the necessary input signal is then discussed in detail, and the validity of the approach is evaluated.« less

Combined bending and thermal fatigue of high-temperature metal-matrix composites - Computational simulation

NASA Technical Reports Server (NTRS)

Gotsis, Pascal K.; Chamis, Christos C.

1992-01-01

The nonlinear behavior of a high-temperature metal-matrix composite (HT-MMC) was simulated by using the metal matrix composite analyzer (METCAN) computer code. The simulation started with the fabrication process, proceeded to thermomechanical cyclic loading, and ended with the application of a monotonic load. Classical laminate theory and composite micromechanics and macromechanics are used in METCAN, along with a multifactor interaction model for the constituents behavior. The simulation of the stress-strain behavior from the macromechanical and the micromechanical points of view, as well as the initiation and final failure of the constituents and the plies in the composite, were examined in detail. It was shown that, when the fibers and the matrix were perfectly bonded, the fracture started in the matrix and then propagated with increasing load to the fibers. After the fibers fractured, the composite lost its capacity to carry additional load and fractured.

Combined thermal and bending fatigue of high-temperature metal-matrix composites: Computational simulation

NASA Technical Reports Server (NTRS)

Gotsis, Pascal K.

1991-01-01

The nonlinear behavior of a high-temperature metal-matrix composite (HT-MMC) was simulated by using the metal matrix composite analyzer (METCAN) computer code. The simulation started with the fabrication process, proceeded to thermomechanical cyclic loading, and ended with the application of a monotonic load. Classical laminate theory and composite micromechanics and macromechanics are used in METCAN, along with a multifactor interaction model for the constituents behavior. The simulation of the stress-strain behavior from the macromechanical and the micromechanical points of view, as well as the initiation and final failure of the constituents and the plies in the composite, were examined in detail. It was shown that, when the fibers and the matrix were perfectly bonded, the fracture started in the matrix and then propagated with increasing load to the fibers. After the fibers fractured, the composite lost its capacity to carry additional load and fractured.

On the precision of aero-thermal simulations for TMT

NASA Astrophysics Data System (ADS)

Vogiatzis, Konstantinos; Thompson, Hugh

2016-08-01

Environmental effects on the Image Quality (IQ) of the Thirty Meter Telescope (TMT) are estimated by aero-thermal numerical simulations. These simulations utilize Computational Fluid Dynamics (CFD) to estimate, among others, thermal (dome and mirror) seeing as well as wind jitter and blur. As the design matures, guidance obtained from these numerical experiments can influence significant cost-performance trade-offs and even component survivability. The stochastic nature of environmental conditions results in the generation of a large computational solution matrix in order to statistically predict Observatory Performance. Moreover, the relative contribution of selected key subcomponents to IQ increases the parameter space and thus computational cost, while dictating a reduced prediction error bar. The current study presents the strategy followed to minimize prediction time and computational resources, the subsequent physical and numerical limitations and finally the approach to mitigate the issues experienced. In particular, the paper describes a mesh-independence study, the effect of interpolation of CFD results on the TMT IQ metric, and an analysis of the sensitivity of IQ to certain important heat sources and geometric features.

Cyclic injection, storage, and withdrawal of heated water in a sandstone aquifer at St. Paul, Minnesota: Analysis of thermal data and nonisothermal modeling of short-term test cycles

USGS Publications Warehouse

Miller, Robert T.; Delin, G.N.

1994-01-01

A three-dimensional, anisotropic, nonisothermal, ground-water-flow, and thermal-energy-transport model was constructed to simulate the four short-term test cycles. The model was used to simulate the entire short-term testing period of approximately 400 days. The only model properties varied during model calibration were longitudinal and transverse thermal dispersivities, which, for final calibration, were simulated as 3.3 and 0.33 meters, respectively. The model was calibrated by comparing model-computed results to (1) measured temperatures at selected altitudes in four observation wells, (2) measured temperatures at the production well, and (3) calculated thermal efficiencies of the aquifer. Model-computed withdrawal-water temperatures were within an average of about 3 percent of measured values and model-computed aquifer-thermal efficiencies were within an average of about 5 percent of calculated values for the short-term test cycles. These data indicate that the model accurately simulated thermal-energy storage within the Franconia-Ironton-Galesville aquifer.

Human performance across decision making, selective attention, and working memory tasks: Experimental data and computer simulations.

PubMed

Stocco, Andrea; Yamasaki, Brianna L; Prat, Chantel S

2018-04-01

This article describes the data analyzed in the paper "Individual differences in the Simon effect are underpinned by differences in the competitive dynamics in the basal ganglia: An experimental verification and a computational model" (Stocco et al., 2017) [1]. The data includes behavioral results from participants performing three cognitive tasks (Probabilistic Stimulus Selection (Frank et al., 2004) [2], Simon task (Craft and Simon, 1970) [3], and Automated Operation Span (Unsworth et al., 2005) [4]), as well as simulationed traces generated by a computational neurocognitive model that accounts for individual variations in human performance across the tasks. The experimental data encompasses individual data files (in both preprocessed and native output format) as well as group-level summary files. The simulation data includes the entire model code, the results of a full-grid search of the model's parameter space, and the code used to partition the model space and parallelize the simulations. Finally, the repository includes the R scripts used to carry out the statistical analyses reported in the original paper.

Spectral-based propagation schemes for time-dependent quantum systems with application to carbon nanotubes

NASA Astrophysics Data System (ADS)

Chen, Zuojing; Polizzi, Eric

2010-11-01

Effective modeling and numerical spectral-based propagation schemes are proposed for addressing the challenges in time-dependent quantum simulations of systems ranging from atoms, molecules, and nanostructures to emerging nanoelectronic devices. While time-dependent Hamiltonian problems can be formally solved by propagating the solutions along tiny simulation time steps, a direct numerical treatment is often considered too computationally demanding. In this paper, however, we propose to go beyond these limitations by introducing high-performance numerical propagation schemes to compute the solution of the time-ordered evolution operator. In addition to the direct Hamiltonian diagonalizations that can be efficiently performed using the new eigenvalue solver FEAST, we have designed a Gaussian propagation scheme and a basis-transformed propagation scheme (BTPS) which allow to reduce considerably the simulation times needed by time intervals. It is outlined that BTPS offers the best computational efficiency allowing new perspectives in time-dependent simulations. Finally, these numerical schemes are applied to study the ac response of a (5,5) carbon nanotube within a three-dimensional real-space mesh framework.

Efficient classical simulation of the Deutsch-Jozsa and Simon's algorithms

NASA Astrophysics Data System (ADS)

Johansson, Niklas; Larsson, Jan-Åke

2017-09-01

A long-standing aim of quantum information research is to understand what gives quantum computers their advantage. This requires separating problems that need genuinely quantum resources from those for which classical resources are enough. Two examples of quantum speed-up are the Deutsch-Jozsa and Simon's problem, both efficiently solvable on a quantum Turing machine, and both believed to lack efficient classical solutions. Here we present a framework that can simulate both quantum algorithms efficiently, solving the Deutsch-Jozsa problem with probability 1 using only one oracle query, and Simon's problem using linearly many oracle queries, just as expected of an ideal quantum computer. The presented simulation framework is in turn efficiently simulatable in a classical probabilistic Turing machine. This shows that the Deutsch-Jozsa and Simon's problem do not require any genuinely quantum resources, and that the quantum algorithms show no speed-up when compared with their corresponding classical simulation. Finally, this gives insight into what properties are needed in the two algorithms and calls for further study of oracle separation between quantum and classical computation.

Architectures for Quantum Simulation Showing a Quantum Speedup

NASA Astrophysics Data System (ADS)

Bermejo-Vega, Juan; Hangleiter, Dominik; Schwarz, Martin; Raussendorf, Robert; Eisert, Jens

2018-04-01

One of the main aims in the field of quantum simulation is to achieve a quantum speedup, often referred to as "quantum computational supremacy," referring to the experimental realization of a quantum device that computationally outperforms classical computers. In this work, we show that one can devise versatile and feasible schemes of two-dimensional, dynamical, quantum simulators showing such a quantum speedup, building on intermediate problems involving nonadaptive, measurement-based, quantum computation. In each of the schemes, an initial product state is prepared, potentially involving an element of randomness as in disordered models, followed by a short-time evolution under a basic translationally invariant Hamiltonian with simple nearest-neighbor interactions and a mere sampling measurement in a fixed basis. The correctness of the final-state preparation in each scheme is fully efficiently certifiable. We discuss experimental necessities and possible physical architectures, inspired by platforms of cold atoms in optical lattices and a number of others, as well as specific assumptions that enter the complexity-theoretic arguments. This work shows that benchmark settings exhibiting a quantum speedup may require little control, in contrast to universal quantum computing. Thus, our proposal puts a convincing experimental demonstration of a quantum speedup within reach in the near term.

Large blast and thermal simulator advanced concept driver design by computational fluid dynamics. Final report, 1987-1989

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

Opalka, K.O.

1989-08-01

The construction of a large test facility has been proposed for simulating the blast and thermal environment resulting from nuclear explosions. This facility would be used to test the survivability and vulnerability of military equipment such as trucks, tanks, and helicopters in a simulated thermal and blast environment, and to perform research into nuclear blast phenomenology. The proposed advanced design concepts, heating of driver gas and fast-acting throat valves for wave shaping, are described and the results of CFD studies to advance these new technical concepts fro simulating decaying blast waves are reported.

Ku-Band rendezvous radar performance computer simulation model

NASA Technical Reports Server (NTRS)

Magnusson, H. G.; Goff, M. F.

1984-01-01

All work performed on the Ku-band rendezvous radar performance computer simulation model program since the release of the preliminary final report is summarized. Developments on the program fall into three distinct categories: (1) modifications to the existing Ku-band radar tracking performance computer model; (2) the addition of a highly accurate, nonrealtime search and acquisition performance computer model to the total software package developed on this program; and (3) development of radar cross section (RCS) computation models for three additional satellites. All changes in the tracking model involved improvements in the automatic gain control (AGC) and the radar signal strength (RSS) computer models. Although the search and acquisition computer models were developed under the auspices of the Hughes Aircraft Company Ku-Band Integrated Radar and Communications Subsystem program office, they have been supplied to NASA as part of the Ku-band radar performance comuter model package. Their purpose is to predict Ku-band acquisition performance for specific satellite targets on specific missions. The RCS models were developed for three satellites: the Long Duration Exposure Facility (LDEF) spacecraft, the Solar Maximum Mission (SMM) spacecraft, and the Space Telescopes.

Ku-Band rendezvous radar performance computer simulation model

NASA Astrophysics Data System (ADS)

Magnusson, H. G.; Goff, M. F.

1984-06-01

All work performed on the Ku-band rendezvous radar performance computer simulation model program since the release of the preliminary final report is summarized. Developments on the program fall into three distinct categories: (1) modifications to the existing Ku-band radar tracking performance computer model; (2) the addition of a highly accurate, nonrealtime search and acquisition performance computer model to the total software package developed on this program; and (3) development of radar cross section (RCS) computation models for three additional satellites. All changes in the tracking model involved improvements in the automatic gain control (AGC) and the radar signal strength (RSS) computer models. Although the search and acquisition computer models were developed under the auspices of the Hughes Aircraft Company Ku-Band Integrated Radar and Communications Subsystem program office, they have been supplied to NASA as part of the Ku-band radar performance comuter model package. Their purpose is to predict Ku-band acquisition performance for specific satellite targets on specific missions. The RCS models were developed for three satellites: the Long Duration Exposure Facility (LDEF) spacecraft, the Solar Maximum Mission (SMM) spacecraft, and the Space Telescopes.

A Survey of Uncontrolled Satellite reentry and Impact Prediction

DTIC Science & Technology

1993-09-23

NORAD produces " element sets " which are mean values of the orbital elements that have been obtained by removing the periodic orbital variations in a...Final Element Set --a listing of the final orbit parameters. The eccentricity and mean motion data from the listing were used in the investigation...yielded altitude and orbital elements as a function of time. Computer run results for these simulations were extremely long and therefore the decision was

Validation of computer simulation training for esophagogastroduodenoscopy: Pilot study.

PubMed

Sedlack, Robert E

2007-08-01

Little is known regarding the value of esophagogastroduodenoscopy (EGD) simulators in education. The purpose of the present paper was to validate the use of computer simulation in novice EGD training. In phase 1, expert endoscopists evaluated various aspects of simulation fidelity as compared to live endoscopy. Additionally, computer-recorded performance metrics were assessed by comparing the recorded scores from users of three different experience levels. In phase 2, the transfer of simulation-acquired skills to the clinical setting was assessed in a two-group, randomized pilot study. The setting was a large gastroenterology (GI) Fellowship training program; in phase 1, 21 subjects (seven expert, intermediate and novice endoscopist), made up the three experience groups. In phase 2, eight novice GI fellows were involved in the two-group, randomized portion of the study examining the transfer of simulation skills to the clinical setting. During the initial validation phase, each of the 21 subjects completed two standardized EDG scenarios on a computer simulator and their performance scores were recorded for seven parameters. Following this, staff participants completed a questionnaire evaluating various aspects of the simulator's fidelity. Finally, four novice GI fellows were randomly assigned to receive 6 h of simulator-augmented training (SAT group) in EGD prior to beginning 1 month of patient-based EGD training. The remaining fellows experienced 1 month of patient-based training alone (PBT group). Results of the seven measured performance parameters were compared between three groups of varying experience using a Wilcoxon ranked sum test. The staffs' simulator fidelity survey used a 7-point Likert scale (1, very unrealistic; 4, neutral; 7, very realistic) for each of the parameters examined. During the second phase of this study, supervising staff rated both SAT and PBT fellows' patient-based performance daily. Scoring in each skill was completed using a 7-point Likert scale (1, strongly disagree; 4, neutral; 7, strongly agree). Median scores were compared between groups using the Wilcoxon ranked sum test. Staff evaluations of fidelity found that only two of the parameters examined (anatomy and scope maneuverability) had a significant degree of realism. The remaining areas were felt to be limited in their fidelity. Of the computer-recorded performance scores, only the novice group could be reliably identified from the other two experience groups. In the clinical application phase, the median Patient Discomfort ratings were superior in the PBT group (6; interquartile range [IQR], 5-6) as compared to the SAT group (5; IQR, 4-6; P = 0.015). PBT fellows' ratings were also superior in Sedation, Patient Discomfort, Independence and Competence during various phases of the evaluation. At no point were SAT fellows rated higher than the PBT group in any of the parameters examined. This EGD simulator has limitations to the degree of fidelity and can differentiate only novice endoscopists from other levels of experience. Finally, skills learned during EGD simulation training do not appear to translate well into patient-based endoscopy skills. These findings suggest against a key element of validity for the use of this computer simulator in novice EGD training.

A computational study of liposome logic: towards cellular computing from the bottom up

PubMed Central

Smaldon, James; Romero-Campero, Francisco J.; Fernández Trillo, Francisco; Gheorghe, Marian; Alexander, Cameron

2010-01-01

In this paper we propose a new bottom-up approach to cellular computing, in which computational chemical processes are encapsulated within liposomes. This “liposome logic” approach (also called vesicle computing) makes use of supra-molecular chemistry constructs, e.g. protocells, chells, etc. as minimal cellular platforms to which logical functionality can be added. Modeling and simulations feature prominently in “top-down” synthetic biology, particularly in the specification, design and implementation of logic circuits through bacterial genome reengineering. The second contribution in this paper is the demonstration of a novel set of tools for the specification, modelling and analysis of “bottom-up” liposome logic. In particular, simulation and modelling techniques are used to analyse some example liposome logic designs, ranging from relatively simple NOT gates and NAND gates to SR-Latches, D Flip-Flops all the way to 3 bit ripple counters. The approach we propose consists of specifying, by means of P systems, gene regulatory network-like systems operating inside proto-membranes. This P systems specification can be automatically translated and executed through a multiscaled pipeline composed of dissipative particle dynamics (DPD) simulator and Gillespie’s stochastic simulation algorithm (SSA). Finally, model selection and analysis can be performed through a model checking phase. This is the first paper we are aware of that brings to bear formal specifications, DPD, SSA and model checking to the problem of modeling target computational functionality in protocells. Potential chemical routes for the laboratory implementation of these simulations are also discussed thus for the first time suggesting a potentially realistic physiochemical implementation for membrane computing from the bottom-up. PMID:21886681

FINAL REPORT FOR VERIFICATION OF THE METAL FINISHING FACILITY POLLUTION PREVENTION TOOL (MFFPPT)

EPA Science Inventory

The United States Environmental Protection Agency (USEPA) has prepared a computer process simulation package for the metal finishing industry that enables users to predict process outputs based upon process inputs and other operating conditions. This report documents the developm...

Train-to-train rear end impact tests - volume I - pre-impact determination of vehicle properties

DOT National Transportation Integrated Search

1999-03-31

This final report documents these nine tests. Volume I, Pre-Impact Determination of Vehicle Properties, summarizes the vehicle properties obtained prior to the impact tests. These vehicle properties were used in computer simulation of the impact test...

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

Bordival, M.; Schmidt, F. M.; Le Maoult, Y.

In the Stretch-Blow Molding (SBM) process, the temperature distribution of the reheated perform affects drastically the blowing kinematic, the bottle thickness distribution, as well as the orientation induced by stretching. Consequently, mechanical and optical properties of the final bottle are closely related to heating conditions. In order to predict the 3D temperature distribution of a rotating preform, numerical software using control-volume method has been developed. Since PET behaves like a semi-transparent medium, the radiative flux absorption was computed using Beer Lambert law. In a second step, 2D axi-symmetric simulations of the SBM have been developed using the finite element packagemore » ABAQUS registered . Temperature profiles through the preform wall thickness and along its length were computed and applied as initial condition. Air pressure inside the preform was not considered as an input variable, but was automatically computed using a thermodynamic model. The heat transfer coefficient applied between the mold and the polymer was also measured. Finally, the G'sell law was used for modeling PET behavior. For both heating and blowing stage simulations, a good agreement has been observed with experimental measurements. This work is part of the European project ''APT{sub P}ACK'' (Advanced knowledge of Polymer deformation for Tomorrow's PACKaging)« less

Automated recognition of helium speech. Phase I: Investigation of microprocessor based analysis/synthesis system

NASA Astrophysics Data System (ADS)

Jelinek, H. J.

1986-01-01

This is the Final Report of Electronic Design Associates on its Phase I SBIR project. The purpose of this project is to develop a method for correcting helium speech, as experienced in diver-surface communication. The goal of the Phase I study was to design, prototype, and evaluate a real time helium speech corrector system based upon digital signal processing techniques. The general approach was to develop hardware (an IBM PC board) to digitize helium speech and software (a LAMBDA computer based simulation) to translate the speech. As planned in the study proposal, this initial prototype may now be used to assess expected performance from a self contained real time system which uses an identical algorithm. The Final Report details the work carried out to produce the prototype system. Four major project tasks were: a signal processing scheme for converting helium speech to normal sounding speech was generated. The signal processing scheme was simulated on a general purpose (LAMDA) computer. Actual helium speech was supplied to the simulation and the converted speech was generated. An IBM-PC based 14 bit data Input/Output board was designed and built. A bibliography of references on speech processing was generated.

CFD simulation of flow through heart: a perspective review.

PubMed

Khalafvand, S S; Ng, E Y K; Zhong, L

2011-01-01

The heart is an organ which pumps blood around the body by contraction of muscular wall. There is a coupled system in the heart containing the motion of wall and the motion of blood fluid; both motions must be computed simultaneously, which make biological computational fluid dynamics (CFD) difficult. The wall of the heart is not rigid and hence proper boundary conditions are essential for CFD modelling. Fluid-wall interaction is very important for real CFD modelling. There are many assumptions for CFD simulation of the heart that make it far from a real model. A realistic fluid-structure interaction modelling the structure by the finite element method and the fluid flow by CFD use more realistic coupling algorithms. This type of method is very powerful to solve the complex properties of the cardiac structure and the sensitive interaction of fluid and structure. The final goal of heart modelling is to simulate the total heart function by integrating cardiac anatomy, electrical activation, mechanics, metabolism and fluid mechanics together, as in the computational framework.

Modelling NOX concentrations through CFD-RANS in an urban hot-spot using high resolution traffic emissions and meteorology from a mesoscale model

NASA Astrophysics Data System (ADS)

Sanchez, Beatriz; Santiago, Jose Luis; Martilli, Alberto; Martin, Fernando; Borge, Rafael; Quaassdorff, Christina; de la Paz, David

2017-08-01

Air quality management requires more detailed studies about air pollution at urban and local scale over long periods of time. This work focuses on obtaining the spatial distribution of NOx concentration averaged over several days in a heavily trafficked urban area in Madrid (Spain) using a computational fluid dynamics (CFD) model. A methodology based on weighted average of CFD simulations is applied computing the time evolution of NOx dispersion as a sequence of steady-state scenarios taking into account the actual atmospheric conditions. The inputs of emissions are estimated from the traffic emission model and the meteorological information used is derived from a mesoscale model. Finally, the computed concentration map correlates well with 72 passive samplers deployed in the research area. This work reveals the potential of using urban mesoscale simulations together with detailed traffic emissions so as to provide accurate maps of pollutant concentration at microscale using CFD simulations.

Programs for Testing Processor-in-Memory Computing Systems

NASA Technical Reports Server (NTRS)

Katz, Daniel S.

2006-01-01

The Multithreaded Microbenchmarks for Processor-In-Memory (PIM) Compilers, Simulators, and Hardware are computer programs arranged in a series for use in testing the performances of PIM computing systems, including compilers, simulators, and hardware. The programs at the beginning of the series test basic functionality; the programs at subsequent positions in the series test increasingly complex functionality. The programs are intended to be used while designing a PIM system, and can be used to verify that compilers, simulators, and hardware work correctly. The programs can also be used to enable designers of these system components to examine tradeoffs in implementation. Finally, these programs can be run on non-PIM hardware (either single-threaded or multithreaded) using the POSIX pthreads standard to verify that the benchmarks themselves operate correctly. [POSIX (Portable Operating System Interface for UNIX) is a set of standards that define how programs and operating systems interact with each other. pthreads is a library of pre-emptive thread routines that comply with one of the POSIX standards.

Computer simulations of interferometric imaging with the VLT Interferometer and the AMBER instrument

NASA Astrophysics Data System (ADS)

Bloecker, Thomas; Hofmann, Karl-Heinz; Przygodda, Frank; Weigelt, Gerd

2000-07-01

We present computer simulations of interferometric imaging with the VLT interferometer and the AMBER instrument. These simulations include both the astrophysical modeling of a stellar object by radiative transfer calculations and the simulation of light propagation from the object to the detector (through atmosphere, telescopes, and the AMBER instrument), simulation of photon noise and detector read- out noise, and finally data processing of the interferograms. The results show the dependence of the visibility error bars on the following observational parameters: different seeing during the observation of object and reference star (Fried parameters r0,object equals 2.4 m, r0,ref. equals 2.5 m), different residual tip- tilt error ((delta) tt,object equals 2% of the Airy disk diameter, (delta) tt,ref. equals 0.1%), and object brightness (Kobject equals 3.5 mag and 11 mag, Kref. equals 3.5 mag). Exemplarily, we focus on stars in late stages of stellar evolution and study one of its key objects, the dusty supergiant IRC + 10420 that is rapidly evolving on human timescales. We show computer simulations of VLTI interferometry of IRC + 10420 with two ATs (wide-field mode, i.e. without fiber optics spatial filters) and discuss whether the visibility accuracy is sufficient to distinguish between different theoretical model predictions.

TH-E-18A-01: Developments in Monte Carlo Methods for Medical Imaging

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

Badal, A; Zbijewski, W; Bolch, W

Monte Carlo simulation methods are widely used in medical physics research and are starting to be implemented in clinical applications such as radiation therapy planning systems. Monte Carlo simulations offer the capability to accurately estimate quantities of interest that are challenging to measure experimentally while taking into account the realistic anatomy of an individual patient. Traditionally, practical application of Monte Carlo simulation codes in diagnostic imaging was limited by the need for large computational resources or long execution times. However, recent advancements in high-performance computing hardware, combined with a new generation of Monte Carlo simulation algorithms and novel postprocessing methods,more » are allowing for the computation of relevant imaging parameters of interest such as patient organ doses and scatter-to-primaryratios in radiographic projections in just a few seconds using affordable computational resources. Programmable Graphics Processing Units (GPUs), for example, provide a convenient, affordable platform for parallelized Monte Carlo executions that yield simulation times on the order of 10{sup 7} xray/ s. Even with GPU acceleration, however, Monte Carlo simulation times can be prohibitive for routine clinical practice. To reduce simulation times further, variance reduction techniques can be used to alter the probabilistic models underlying the x-ray tracking process, resulting in lower variance in the results without biasing the estimates. Other complementary strategies for further reductions in computation time are denoising of the Monte Carlo estimates and estimating (scoring) the quantity of interest at a sparse set of sampling locations (e.g. at a small number of detector pixels in a scatter simulation) followed by interpolation. Beyond reduction of the computational resources required for performing Monte Carlo simulations in medical imaging, the use of accurate representations of patient anatomy is crucial to the virtual generation of medical images and accurate estimation of radiation dose and other imaging parameters. For this, detailed computational phantoms of the patient anatomy must be utilized and implemented within the radiation transport code. Computational phantoms presently come in one of three format types, and in one of four morphometric categories. Format types include stylized (mathematical equation-based), voxel (segmented CT/MR images), and hybrid (NURBS and polygon mesh surfaces). Morphometric categories include reference (small library of phantoms by age at 50th height/weight percentile), patient-dependent (larger library of phantoms at various combinations of height/weight percentiles), patient-sculpted (phantoms altered to match the patient's unique outer body contour), and finally, patient-specific (an exact representation of the patient with respect to both body contour and internal anatomy). The existence and availability of these phantoms represents a very important advance for the simulation of realistic medical imaging applications using Monte Carlo methods. New Monte Carlo simulation codes need to be thoroughly validated before they can be used to perform novel research. Ideally, the validation process would involve comparison of results with those of an experimental measurement, but accurate replication of experimental conditions can be very challenging. It is very common to validate new Monte Carlo simulations by replicating previously published simulation results of similar experiments. This process, however, is commonly problematic due to the lack of sufficient information in the published reports of previous work so as to be able to replicate the simulation in detail. To aid in this process, the AAPM Task Group 195 prepared a report in which six different imaging research experiments commonly performed using Monte Carlo simulations are described and their results provided. The simulation conditions of all six cases are provided in full detail, with all necessary data on material composition, source, geometry, scoring and other parameters provided. The results of these simulations when performed with the four most common publicly available Monte Carlo packages are also provided in tabular form. The Task Group 195 Report will be useful for researchers needing to validate their Monte Carlo work, and for trainees needing to learn Monte Carlo simulation methods. In this symposium we will review the recent advancements in highperformance computing hardware enabling the reduction in computational resources needed for Monte Carlo simulations in medical imaging. We will review variance reduction techniques commonly applied in Monte Carlo simulations of medical imaging systems and present implementation strategies for efficient combination of these techniques with GPU acceleration. Trade-offs involved in Monte Carlo acceleration by means of denoising and “sparse sampling” will be discussed. A method for rapid scatter correction in cone-beam CT (<5 min/scan) will be presented as an illustration of the simulation speeds achievable with optimized Monte Carlo simulations. We will also discuss the development, availability, and capability of the various combinations of computational phantoms for Monte Carlo simulation of medical imaging systems. Finally, we will review some examples of experimental validation of Monte Carlo simulations and will present the AAPM Task Group 195 Report. Learning Objectives: Describe the advances in hardware available for performing Monte Carlo simulations in high performance computing environments. Explain variance reduction, denoising and sparse sampling techniques available for reduction of computational time needed for Monte Carlo simulations of medical imaging. List and compare the computational anthropomorphic phantoms currently available for more accurate assessment of medical imaging parameters in Monte Carlo simulations. Describe experimental methods used for validation of Monte Carlo simulations in medical imaging. Describe the AAPM Task Group 195 Report and its use for validation and teaching of Monte Carlo simulations in medical imaging.« less

Response of basic structural elements and B-52 structural components to simulated nuclear overpressure. Volume II-program data (basic structural elements). Final report, 1 June 1977-30 September 1979

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

Syring, R.P.; Grubb, R.L.

1979-09-30

This document reports on the following: (1) experimental determination of the response of 16 basic structural elements and 7 B-52 components to simulated nuclear overpressure environments (utilizing Sandia Corporation's Thunderpipe Shock Tube), (2) analysis of these test specimens utilizing the NOVA-2 computer program, and (3) correlation of test and analysis results.

Hydroecology of Intermittent and Ephemeral Streams: Will Landscape Connectivity Sustain Aquatic Organisms in a Changing Climate?

DTIC Science & Technology

2015-05-01

CIRCUITSCAPE (McRae 2006). CIRCUITSCAPE uses circuit theory to simulate gene flow (i.e., “current”) through a resistance surface in which landscape ...2010. Utility of computer simulations in landscape genetics. Mol Ecol 19: 3549–64. Erös T, Schmera D, Schick RS. 2011. Network thinking in...FINAL REPORT Hydroecology of Intermittent and Ephemeral Streams: Will Landscape Connectivity Sustain Aquatic Organisms in a Changing Climate

Determination of the implementation of the 3-axis attitude motion simulator digital position controller

NASA Technical Reports Server (NTRS)

Magana, Mario E.

1989-01-01

The digital position controller implemented in the control computer of the 3-axis attitude motion simulator is mathematically reconstructed and documented, since the information supplied with the executable code of this controller was insufficient to make substantial modifications to it. Also developed were methodologies to introduce changes in the controller which do not require rewriting the software. Finally, recommendations are made on possible improvement to the control system performance.

Substructured multibody molecular dynamics.

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

Grest, Gary Stephen; Stevens, Mark Jackson; Plimpton, Steven James

2006-11-01

We have enhanced our parallel molecular dynamics (MD) simulation software LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator, lammps.sandia.gov) to include many new features for accelerated simulation including articulated rigid body dynamics via coupling to the Rensselaer Polytechnic Institute code POEMS (Parallelizable Open-source Efficient Multibody Software). We use new features of the LAMMPS software package to investigate rhodopsin photoisomerization, and water model surface tension and capillary waves at the vapor-liquid interface. Finally, we motivate the recipes of MD for practitioners and researchers in numerical analysis and computational mechanics.

Bioprosthetic heart valve heterograft biomaterials: structure, mechanical behavior and computational simulation.

PubMed

Sacks, Michael S; Mirnajafi, Ali; Sun, Wei; Schmidt, Paul

2006-11-01

The present review surveys significant developments in the biomechanical characterization and computational simulation of biologically derived chemically cross-linked soft tissues, or 'heterograft' biomaterials, used in replacement bioprosthetic heart valve (BHV). A survey of mechanical characterization techniques, relevant mechanical properties and computational simulation approaches is presented for both the source tissues and cross-linked biomaterials. Since durability remains the critical problem with current bioprostheses, changes with the mechanical behavior with fatigue are also presented. Moreover, given the complex nature of the mechanical properties of heterograft biomaterials it is not surprising that most constitutive (stress-strain) models, historically used to characterize their behavior, were oversimplified. Simulations of BHV function utilizing these models have inevitably been inaccurate. Thus, more recent finite element simulations utilizing nonlinear constitutive models, which achieve greater model fidelity, are reviewed. An important conclusion of this review is the need for accurate constitutive models, rigorously validated with appropriate experimental data, in order that the design benefits of computational models can be realized. Finally, for at least the coming 20 years, BHVs fabricated from heterograft biomaterials will continue to be extensively used, and will probably remain as the dominant valve design. We should thus recognize that rational, scientifically based approaches to BHV biomaterial development and design can lead to significantly improved BHV, over the coming decades, which can potentially impact millions of patients worldwide with heart valve disease.

A method to incorporate the effect of beam quality on image noise in a digitally reconstructed radiograph (DRR) based computer simulation for optimisation of digital radiography

NASA Astrophysics Data System (ADS)

Moore, Craig S.; Wood, Tim J.; Saunderson, John R.; Beavis, Andrew W.

2017-09-01

The use of computer simulated digital x-radiographs for optimisation purposes has become widespread in recent years. To make these optimisation investigations effective, it is vital simulated radiographs contain accurate anatomical and system noise. Computer algorithms that simulate radiographs based solely on the incident detector x-ray intensity (‘dose’) have been reported extensively in the literature. However, while it has been established for digital mammography that x-ray beam quality is an important factor when modelling noise in simulated images there are no such studies for diagnostic imaging of the chest, abdomen and pelvis. This study investigates the influence of beam quality on image noise in a digital radiography (DR) imaging system, and incorporates these effects into a digitally reconstructed radiograph (DRR) computer simulator. Image noise was measured on a real DR imaging system as a function of dose (absorbed energy) over a range of clinically relevant beam qualities. Simulated ‘absorbed energy’ and ‘beam quality’ DRRs were then created for each patient and tube voltage under investigation. Simulated noise images, corrected for dose and beam quality, were subsequently produced from the absorbed energy and beam quality DRRs, using the measured noise, absorbed energy and beam quality relationships. The noise images were superimposed onto the noiseless absorbed energy DRRs to create the final images. Signal-to-noise measurements in simulated chest, abdomen and spine images were within 10% of the corresponding measurements in real images. This compares favourably to our previous algorithm where images corrected for dose only were all within 20%.

Sociophysics — a Review of Recent Monte Carlo Simulations

NASA Astrophysics Data System (ADS)

Stauffer, D.

Computational models for social phenomena are reviewed: Bonabeau et al. for the formation of social hierarchies, Donangelo and Sneppen for the replacement of barter by money, Solomon and Weisbuch for marketing percolation, and Sznajd for political persuasion. Finally we review how to destroy the internet.

Final Project Report: Data Locality Enhancement of Dynamic Simulations for Exascale Computing

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

Shen, Xipeng

The goal of this project is to develop a set of techniques and software tools to enhance the matching between memory accesses in dynamic simulations and the prominent features of modern and future manycore systems, alleviating the memory performance issues for exascale computing. In the first three years, the PI and his group have achieves some significant progress towards the goal, producing a set of novel techniques for improving the memory performance and data locality in manycore systems, yielding 18 conference and workshop papers and 4 journal papers and graduating 6 Ph.Ds. This report summarizes the research results of thismore » project through that period.« less

Digital Simulation Of Precise Sensor Degradations Including Non-Linearities And Shift Variance

NASA Astrophysics Data System (ADS)

Kornfeld, Gertrude H.

1987-09-01

Realistic atmospheric and Forward Looking Infrared Radiometer (FLIR) degradations were digitally simulated. Inputs to the routine are environmental observables and the FLIR specifications. It was possible to achieve realism in the thermal domain within acceptable computer time and random access memory (RAM) requirements because a shift variant recursive convolution algorithm that well describes thermal properties was invented and because each picture element (pixel) has radiative temperature, a materials parameter and range and altitude information. The computer generation steps start with the image synthesis of an undegraded scene. Atmospheric and sensor degradation follow. The final result is a realistic representation of an image seen on the display of a specific FLIR.

The Mathematical Modeling and Computer Simulation of Electrochemical Micromachining Using Ultrashort Pulses

NASA Astrophysics Data System (ADS)

Kozak, J.; Gulbinowicz, D.; Gulbinowicz, Z.

2009-05-01

The need for complex and accurate three dimensional (3-D) microcomponents is increasing rapidly for many industrial and consumer products. Electrochemical machining process (ECM) has the potential of generating desired crack-free and stress-free surfaces of microcomponents. This paper reports a study of pulse electrochemical micromachining (PECMM) using ultrashort (nanoseconds) pulses for generating complex 3-D microstructures of high accuracy. A mathematical model of the microshaping process with taking into consideration unsteady phenomena in electrical double layer has been developed. The software for computer simulation of PECM has been developed and the effects of machining parameters on anodic localization and final shape of machined surface are presented.

Maxwell: A semi-analytic 4D code for earthquake cycle modeling of transform fault systems

NASA Astrophysics Data System (ADS)

Sandwell, David; Smith-Konter, Bridget

2018-05-01

We have developed a semi-analytic approach (and computational code) for rapidly calculating 3D time-dependent deformation and stress caused by screw dislocations imbedded within an elastic layer overlying a Maxwell viscoelastic half-space. The maxwell model is developed in the Fourier domain to exploit the computational advantages of the convolution theorem, hence substantially reducing the computational burden associated with an arbitrarily complex distribution of force couples necessary for fault modeling. The new aspect of this development is the ability to model lateral variations in shear modulus. Ten benchmark examples are provided for testing and verification of the algorithms and code. One final example simulates interseismic deformation along the San Andreas Fault System where lateral variations in shear modulus are included to simulate lateral variations in lithospheric structure.

Final Report, DE-FG01-06ER25718 Domain Decomposition and Parallel Computing

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

Widlund, Olof B.

2015-06-09

The goal of this project is to develop and improve domain decomposition algorithms for a variety of partial differential equations such as those of linear elasticity and electro-magnetics.These iterative methods are designed for massively parallel computing systems and allow the fast solution of the very large systems of algebraic equations that arise in large scale and complicated simulations. A special emphasis is placed on problems arising from Maxwell's equation. The approximate solvers, the preconditioners, are combined with the conjugate gradient method and must always include a solver of a coarse model in order to have a performance which is independentmore » of the number of processors used in the computer simulation. A recent development allows for an adaptive construction of this coarse component of the preconditioner.« less

Design and Implementation of Hybrid CORDIC Algorithm Based on Phase Rotation Estimation for NCO

PubMed Central

Zhang, Chaozhu; Han, Jinan; Li, Ke

2014-01-01

The numerical controlled oscillator has wide application in radar, digital receiver, and software radio system. Firstly, this paper introduces the traditional CORDIC algorithm. Then in order to improve computing speed and save resources, this paper proposes a kind of hybrid CORDIC algorithm based on phase rotation estimation applied in numerical controlled oscillator (NCO). Through estimating the direction of part phase rotation, the algorithm reduces part phase rotation and add-subtract unit, so that it decreases delay. Furthermore, the paper simulates and implements the numerical controlled oscillator by Quartus II software and Modelsim software. Finally, simulation results indicate that the improvement over traditional CORDIC algorithm is achieved in terms of ease of computation, resource utilization, and computing speed/delay while maintaining the precision. It is suitable for high speed and precision digital modulation and demodulation. PMID:25110750

Annealed importance sampling with constant cooling rate

NASA Astrophysics Data System (ADS)

Giovannelli, Edoardo; Cardini, Gianni; Gellini, Cristina; Pietraperzia, Giangaetano; Chelli, Riccardo

2015-02-01

Annealed importance sampling is a simulation method devised by Neal [Stat. Comput. 11, 125 (2001)] to assign weights to configurations generated by simulated annealing trajectories. In particular, the equilibrium average of a generic physical quantity can be computed by a weighted average exploiting weights and estimates of this quantity associated to the final configurations of the annealed trajectories. Here, we review annealed importance sampling from the perspective of nonequilibrium path-ensemble averages [G. E. Crooks, Phys. Rev. E 61, 2361 (2000)]. The equivalence of Neal's and Crooks' treatments highlights the generality of the method, which goes beyond the mere thermal-based protocols. Furthermore, we show that a temperature schedule based on a constant cooling rate outperforms stepwise cooling schedules and that, for a given elapsed computer time, performances of annealed importance sampling are, in general, improved by increasing the number of intermediate temperatures.

Development and computer implementation of design/analysis techniques for multilayered composite structures. Probabilistic fiber composite micromechanics. M.S. Thesis, Mar. 1987 Final Report, 1 Sep. 1984 - 1 Oct. 1990

NASA Technical Reports Server (NTRS)

Stock, Thomas A.

1995-01-01

Probabilistic composite micromechanics methods are developed that simulate expected uncertainties in unidirectional fiber composite properties. These methods are in the form of computational procedures using Monte Carlo simulation. The variables in which uncertainties are accounted for include constituent and void volume ratios, constituent elastic properties and strengths, and fiber misalignment. A graphite/epoxy unidirectional composite (ply) is studied to demonstrate fiber composite material property variations induced by random changes expected at the material micro level. Regression results are presented to show the relative correlation between predictor and response variables in the study. These computational procedures make possible a formal description of anticipated random processes at the intraply level, and the related effects of these on composite properties.

Particle-in-cell simulations of Hall plasma thrusters

NASA Astrophysics Data System (ADS)

Miranda, Rodrigo; Ferreira, Jose Leonardo; Martins, Alexandre

2016-07-01

Hall plasma thrusters can be modelled using particle-in-cell (PIC) simulations. In these simulations, the plasma is described by a set of equations which represent a coupled system of charged particles and electromagnetic fields. The fields are computed using a spatial grid (i.e., a discretization in space), whereas the particles can move continuously in space. Briefly, the particle and fields dynamics are computed as follows. First, forces due to electric and magnetic fields are employed to calculate the velocities and positions of particles. Next, the velocities and positions of particles are used to compute the charge and current densities at discrete positions in space. Finally, these densities are used to solve the electromagnetic field equations in the grid, which are interpolated at the position of the particles to obtain the acting forces, and restart this cycle. We will present numerical simulations using software for PIC simulations to study turbulence, wave and instabilities that arise in Hall plasma thrusters. We have sucessfully reproduced a numerical simulation of a SPT-100 Hall thruster using a two-dimensional (2D) model. In addition, we are developing a 2D model of a cylindrical Hall thruster. The results of these simulations will contribute to improve the performance of plasma thrusters to be used in Cubesats satellites currenty in development at the Plasma Laboratory at University of Brasília.

Large scale simulation of liquid water transport in a gas diffusion layer of polymer electrolyte membrane fuel cells using the lattice Boltzmann method

NASA Astrophysics Data System (ADS)

Sakaida, Satoshi; Tabe, Yutaka; Chikahisa, Takemi

2017-09-01

A method for the large-scale simulation with the lattice Boltzmann method (LBM) is proposed for liquid water movement in a gas diffusion layer (GDL) of polymer electrolyte membrane fuel cells. The LBM is able to analyze two-phase flows in complex structures, however the simulation domain is limited due to heavy computational loads. This study investigates a variety means to reduce computational loads and increase the simulation areas. One is applying an LBM treating two-phases as having the same density, together with keeping numerical stability with large time steps. The applicability of this approach is confirmed by comparing the results with rigorous simulations using actual density. The second is establishing the maximum limit of the Capillary number that maintains flow patterns similar to the precise simulation; this is attempted as the computational load is inversely proportional to the Capillary number. The results show that the Capillary number can be increased to 3.0 × 10-3, where the actual operation corresponds to Ca = 10-5∼10-8. The limit is also investigated experimentally using an enlarged scale model satisfying similarity conditions for the flow. Finally, a demonstration is made of the effects of pore uniformity in GDL as an example of a large-scale simulation covering a channel.

Electromechanical quantum simulators

NASA Astrophysics Data System (ADS)

Tacchino, F.; Chiesa, A.; LaHaye, M. D.; Carretta, S.; Gerace, D.

2018-06-01

Digital quantum simulators are among the most appealing applications of a quantum computer. Here we propose a universal, scalable, and integrated quantum computing platform based on tunable nonlinear electromechanical nano-oscillators. It is shown that very high operational fidelities for single- and two-qubits gates can be achieved in a minimal architecture, where qubits are encoded in the anharmonic vibrational modes of mechanical nanoresonators, whose effective coupling is mediated by virtual fluctuations of an intermediate superconducting artificial atom. An effective scheme to induce large single-phonon nonlinearities in nanoelectromechanical devices is explicitly discussed, thus opening the route to experimental investigation in this direction. Finally, we explicitly show the very high fidelities that can be reached for the digital quantum simulation of model Hamiltonians, by using realistic experimental parameters in state-of-the-art devices, and considering the transverse field Ising model as a paradigmatic example.

Probabilistic Approach to Enable Extreme-Scale Simulations under Uncertainty and System Faults. Final Technical Report

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

Knio, Omar

2017-05-05

The current project develops a novel approach that uses a probabilistic description to capture the current state of knowledge about the computational solution. To effectively spread the computational effort over multiple nodes, the global computational domain is split into many subdomains. Computational uncertainty in the solution translates into uncertain boundary conditions for the equation system to be solved on those subdomains, and many independent, concurrent subdomain simulations are used to account for this bound- ary condition uncertainty. By relying on the fact that solutions on neighboring subdomains must agree with each other, a more accurate estimate for the global solutionmore » can be achieved. Statistical approaches in this update process make it possible to account for the effect of system faults in the probabilistic description of the computational solution, and the associated uncertainty is reduced through successive iterations. By combining all of these elements, the probabilistic reformulation allows splitting the computational work over very many independent tasks for good scalability, while being robust to system faults.« less

Study of the adaptive refinement on an open source 2D shallow-water flow solver using quadtree grid for flash flood simulations.

NASA Astrophysics Data System (ADS)

Kirstetter, G.; Popinet, S.; Fullana, J. M.; Lagrée, P. Y.; Josserand, C.

2015-12-01

The full resolution of shallow-water equations for modeling flash floods may have a high computational cost, so that majority of flood simulation softwares used for flood forecasting uses a simplification of this model : 1D approximations, diffusive or kinematic wave approximations or exotic models using non-physical free parameters. These kind of approximations permit to save a lot of computational time by sacrificing in an unquantified way the precision of simulations. To reduce drastically the cost of such 2D simulations by quantifying the lost of precision, we propose a 2D shallow-water flow solver built with the open source code Basilisk1, which is using adaptive refinement on a quadtree grid. This solver uses a well-balanced central-upwind scheme, which is at second order in time and space, and treats the friction and rain terms implicitly in finite volume approach. We demonstrate the validity of our simulation on the case of the flood of Tewkesbury (UK) occurred in July 2007, as shown on Fig. 1. On this case, a systematic study of the impact of the chosen criterium for adaptive refinement is performed. The criterium which has the best computational time / precision ratio is proposed. Finally, we present the power law giving the computational time in respect to the maximum resolution and we show that this law for our 2D simulation is close to the one of 1D simulation, thanks to the fractal dimension of the topography. [1] http://basilisk.fr/

A Generic Simulation Framework for Non-Entangled based Experimental Quantum Cryptography and Communication: Quantum Cryptography and Communication Simulator (QuCCs)

NASA Astrophysics Data System (ADS)

Buhari, Abudhahir; Zukarnain, Zuriati Ahmad; Khalid, Roszelinda; Zakir Dato', Wira Jaafar Ahmad

2016-11-01

The applications of quantum information science move towards bigger and better heights for the next generation technology. Especially, in the field of quantum cryptography and quantum computation, the world already witnessed various ground-breaking tangible product and promising results. Quantum cryptography is one of the mature field from quantum mechanics and already available in the markets. The current state of quantum cryptography is still under various researches in order to reach the heights of digital cryptography. The complexity of quantum cryptography is higher due to combination of hardware and software. The lack of effective simulation tool to design and analyze the quantum cryptography experiments delays the reaching distance of the success. In this paper, we propose a framework to achieve an effective non-entanglement based quantum cryptography simulation tool. We applied hybrid simulation technique i.e. discrete event, continuous event and system dynamics. We also highlight the limitations of a commercial photonic simulation tool based experiments. Finally, we discuss ideas for achieving one-stop simulation package for quantum based secure key distribution experiments. All the modules of simulation framework are viewed from the computer science perspective.

Construction of Interaction Layer on Socio-Environmental Simulation

NASA Astrophysics Data System (ADS)

Torii, Daisuke; Ishida, Toru

In this study, we propose a method to construct a system based on a legacy socio-environmental simulator which enables to design more realistic interaction models in socio-environmetal simulations. First, to provide a computational model suitable for agent interactions, an interaction layer is constructed and connected from outside of a legacy socio-environmental simulator. Next, to configure the agents interacting ability, connection description for controlling the flow of information in the connection area is provided. As a concrete example, we realized an interaction layer by Q which is a scenario description language and connected it to CORMAS, a socio-envirionmental simulator. Finally, we discuss the capability of our method, using the system, in the Fire-Fighter domain.

Response of basic structural elements and B-52 structural components to simulated nuclear overpressure. Volume I-program description and results (basic structural elements). Final report, 1 June 1977-30 September 1979

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

Syring, R.P.; Grubb, R.L.

1979-09-30

This document reports on the following: (1) experimental determination of the response of 16 basic structural elements and 7 B-52 components to simulated nuclear overpressure environments (utilizing Sandia Corporation's Thunderpipe Shock Tube), (2) analysis of these test specimens utilizing the NOVA-2 computer program, and (3) correlation of test and analysis results.

Final Report Collaborative Project: Improving the Representation of Coastal and Estuarine Processes in Earth System Models

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

Bryan, Frank; Dennis, John; MacCready, Parker

This project aimed to improve long term global climate simulations by resolving and enhancing the representation of the processes involved in the cycling of freshwater through estuaries and coastal regions. This was a collaborative multi-institution project consisting of physical oceanographers, climate model developers, and computational scientists. It specifically targeted the DOE objectives of advancing simulation and predictive capability of climate models through improvements in resolution and physical process representation.

Hybrid Parallelization of Adaptive MHD-Kinetic Module in Multi-Scale Fluid-Kinetic Simulation Suite

DOE PAGES

Borovikov, Sergey; Heerikhuisen, Jacob; Pogorelov, Nikolai

2013-04-01

The Multi-Scale Fluid-Kinetic Simulation Suite has a computational tool set for solving partially ionized flows. In this paper we focus on recent developments of the kinetic module which solves the Boltzmann equation using the Monte-Carlo method. The module has been recently redesigned to utilize intra-node hybrid parallelization. We describe in detail the redesign process, implementation issues, and modifications made to the code. Finally, we conduct a performance analysis.

The Problem of Feedback in Hearing Aids.

ERIC Educational Resources Information Center

Kates, James M.

1991-01-01

This paper discusses the problem of feedback in hearing aids and offers examples based on a computer simulation of hearing aid behavior. The available technology for dealing with feedback is reviewed, and the new digital signal-processing approaches which may finally solve the feedback problem are described. (Author/DB)

Train-to-Train Rear End Impact Tests : Volume 3. Appendix A : Impact Test Data ; Appendix B : Report of Inventions

DOT National Transportation Integrated Search

1977-03-01

This final report documents these tests. Volume I, Pre-Impact Determination of Vehicle Properties, summarizes the vehicle properities obtained prior to the impact tests. These vehicle properties were used in computer simulation of the impact tests an...

Multipulse control of saccadic eye movements

NASA Technical Reports Server (NTRS)

Lehman, S. L.; Stark, L.

1981-01-01

We present three conclusions regarding the neural control of saccadic eye movements, resulting from comparisons between recorded movements and computer simulations. The controller signal to the muscles is probably a multipulse-step. This kind of signal drives the fastest model trajectories. Finally, multipulse signals explain differences between model and electrophysiological results.

Key issues in the computational simulation of GPCR function: representation of loop domains

NASA Astrophysics Data System (ADS)

Mehler, E. L.; Periole, X.; Hassan, S. A.; Weinstein, H.

2002-11-01

Some key concerns raised by molecular modeling and computational simulation of functional mechanisms for membrane proteins are discussed and illustrated for members of the family of G protein coupled receptors (GPCRs). Of particular importance are issues related to the modeling and computational treatment of loop regions. These are demonstrated here with results from different levels of computational simulations applied to the structures of rhodopsin and a model of the 5-HT2A serotonin receptor, 5-HT2AR. First, comparative Molecular Dynamics (MD) simulations are reported for rhodopsin in vacuum and embedded in an explicit representation of the membrane and water environment. It is shown that in spite of a partial accounting of solvent screening effects by neutralization of charged side chains, vacuum MD simulations can lead to severe distortions of the loop structures. The primary source of the distortion appears to be formation of artifactual H-bonds, as has been repeatedly observed in vacuum simulations. To address such shortcomings, a recently proposed approach that has been developed for calculating the structure of segments that connect elements of secondary structure with known coordinates, is applied to 5-HT2AR to obtain an initial representation of the loops connecting the transmembrane (TM) helices. The approach consists of a simulated annealing combined with biased scaled collective variables Monte Carlo technique, and is applied to loops connecting the TM segments on both the extra-cellular and the cytoplasmic sides of the receptor. Although this initial calculation treats the loops as independent structural entities, the final structure exhibits a number of interloop interactions that may have functional significance. Finally, it is shown here that in the case where a given loop from two different GPCRs (here rhodopsin and 5-HT2AR) has approximately the same length and some degree of sequence identity, the fold adopted by the loops can be similar. Thus, in such special cases homology modeling might be used to obtain initial structures of these loops. Notably, however, all other loops in these two receptors appear to be very different in sequence and structure, so that their conformations can be found reliably only by ab initio, energy based methods and not by homology modeling.

Collaborative simulations and experiments for a novel yield model of coal devolatilization in oxy-coal combustion conditions

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

Iavarone, Salvatore; Smith, Sean T.; Smith, Philip J.

Oxy-coal combustion is an emerging low-cost “clean coal” technology for emissions reduction and Carbon Capture and Sequestration (CCS). The use of Computational Fluid Dynamics (CFD) tools is crucial for the development of cost-effective oxy-fuel technologies and the minimization of environmental concerns at industrial scale. The coupling of detailed chemistry models and CFD simulations is still challenging, especially for large-scale plants, because of the high computational efforts required. The development of scale-bridging models is therefore necessary, to find a good compromise between computational efforts and the physical-chemical modeling precision. This paper presents a procedure for scale-bridging modeling of coal devolatilization, inmore » the presence of experimental error, that puts emphasis on the thermodynamic aspect of devolatilization, namely the final volatile yield of coal, rather than kinetics. The procedure consists of an engineering approach based on dataset consistency and Bayesian methodology including Gaussian-Process Regression (GPR). Experimental data from devolatilization tests carried out in an oxy-coal entrained flow reactor were considered and CFD simulations of the reactor were performed. Jointly evaluating experiments and simulations, a novel yield model was validated against the data via consistency analysis. In parallel, a Gaussian-Process Regression was performed, to improve the understanding of the uncertainty associated to the devolatilization, based on the experimental measurements. Potential model forms that could predict yield during devolatilization were obtained. The set of model forms obtained via GPR includes the yield model that was proven to be consistent with the data. Finally, the overall procedure has resulted in a novel yield model for coal devolatilization and in a valuable evaluation of uncertainty in the data, in the model form, and in the model parameters.« less

Collaborative simulations and experiments for a novel yield model of coal devolatilization in oxy-coal combustion conditions

DOE PAGES

Iavarone, Salvatore; Smith, Sean T.; Smith, Philip J.; ...

2017-06-03

Oxy-coal combustion is an emerging low-cost “clean coal” technology for emissions reduction and Carbon Capture and Sequestration (CCS). The use of Computational Fluid Dynamics (CFD) tools is crucial for the development of cost-effective oxy-fuel technologies and the minimization of environmental concerns at industrial scale. The coupling of detailed chemistry models and CFD simulations is still challenging, especially for large-scale plants, because of the high computational efforts required. The development of scale-bridging models is therefore necessary, to find a good compromise between computational efforts and the physical-chemical modeling precision. This paper presents a procedure for scale-bridging modeling of coal devolatilization, inmore » the presence of experimental error, that puts emphasis on the thermodynamic aspect of devolatilization, namely the final volatile yield of coal, rather than kinetics. The procedure consists of an engineering approach based on dataset consistency and Bayesian methodology including Gaussian-Process Regression (GPR). Experimental data from devolatilization tests carried out in an oxy-coal entrained flow reactor were considered and CFD simulations of the reactor were performed. Jointly evaluating experiments and simulations, a novel yield model was validated against the data via consistency analysis. In parallel, a Gaussian-Process Regression was performed, to improve the understanding of the uncertainty associated to the devolatilization, based on the experimental measurements. Potential model forms that could predict yield during devolatilization were obtained. The set of model forms obtained via GPR includes the yield model that was proven to be consistent with the data. Finally, the overall procedure has resulted in a novel yield model for coal devolatilization and in a valuable evaluation of uncertainty in the data, in the model form, and in the model parameters.« less

Computational methods for diffusion-influenced biochemical reactions.

PubMed

Dobrzynski, Maciej; Rodríguez, Jordi Vidal; Kaandorp, Jaap A; Blom, Joke G

2007-08-01

We compare stochastic computational methods accounting for space and discrete nature of reactants in biochemical systems. Implementations based on Brownian dynamics (BD) and the reaction-diffusion master equation are applied to a simplified gene expression model and to a signal transduction pathway in Escherichia coli. In the regime where the number of molecules is small and reactions are diffusion-limited predicted fluctuations in the product number vary between the methods, while the average is the same. Computational approaches at the level of the reaction-diffusion master equation compute the same fluctuations as the reference result obtained from the particle-based method if the size of the sub-volumes is comparable to the diameter of reactants. Using numerical simulations of reversible binding of a pair of molecules we argue that the disagreement in predicted fluctuations is due to different modeling of inter-arrival times between reaction events. Simulations for a more complex biological study show that the different approaches lead to different results due to modeling issues. Finally, we present the physical assumptions behind the mesoscopic models for the reaction-diffusion systems. Input files for the simulations and the source code of GMP can be found under the following address: http://www.cwi.nl/projects/sic/bioinformatics2007/

Computer-simulated laboratory explorations for middle school life, earth, and physical Science

NASA Astrophysics Data System (ADS)

von Blum, Ruth

1992-06-01

Explorations in Middle School Science is a set of 72 computer-simulated laboratory lessons in life, earth, and physical Science for grades 6 9 developed by Jostens Learning Corporation with grants from the California State Department of Education and the National Science Foundation.3 At the heart of each lesson is a computer-simulated laboratory that actively involves students in doing science improving their: (1) understanding of science concepts by applying critical thinking to solve real problems; (2) skills in scientific processes and communications; and (3) attitudes about science. Students use on-line tools (notebook, calculator, word processor) to undertake in-depth investigations of phenomena (like motion in outer space, disease transmission, volcanic eruptions, or the structure of the atom) that would be too difficult, dangerous, or outright impossible to do in a “live” laboratory. Suggested extension activities lead students to hands-on investigations, away from the computer. This article presents the underlying rationale, instructional model, and process by which Explorations was designed and developed. It also describes the general courseware structure and three lesson's in detail, as well as presenting preliminary data from the evaluation. Finally, it suggests a model for incorporating technology into the science classroom.

Global Sensitivity Analysis and Estimation of Model Error, Toward Uncertainty Quantification in Scramjet Computations

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

Huan, Xun; Safta, Cosmin; Sargsyan, Khachik

The development of scramjet engines is an important research area for advancing hypersonic and orbital flights. Progress toward optimal engine designs requires accurate flow simulations together with uncertainty quantification. However, performing uncertainty quantification for scramjet simulations is challenging due to the large number of uncertain parameters involved and the high computational cost of flow simulations. These difficulties are addressed in this paper by developing practical uncertainty quantification algorithms and computational methods, and deploying them in the current study to large-eddy simulations of a jet in crossflow inside a simplified HIFiRE Direct Connect Rig scramjet combustor. First, global sensitivity analysis ismore » conducted to identify influential uncertain input parameters, which can help reduce the system’s stochastic dimension. Second, because models of different fidelity are used in the overall uncertainty quantification assessment, a framework for quantifying and propagating the uncertainty due to model error is presented. Finally, these methods are demonstrated on a nonreacting jet-in-crossflow test problem in a simplified scramjet geometry, with parameter space up to 24 dimensions, using static and dynamic treatments of the turbulence subgrid model, and with two-dimensional and three-dimensional geometries.« less

RFA Guardian: Comprehensive Simulation of Radiofrequency Ablation Treatment of Liver Tumors.

PubMed

Voglreiter, Philip; Mariappan, Panchatcharam; Pollari, Mika; Flanagan, Ronan; Blanco Sequeiros, Roberto; Portugaller, Rupert Horst; Fütterer, Jurgen; Schmalstieg, Dieter; Kolesnik, Marina; Moche, Michael

2018-01-15

The RFA Guardian is a comprehensive application for high-performance patient-specific simulation of radiofrequency ablation of liver tumors. We address a wide range of usage scenarios. These include pre-interventional planning, sampling of the parameter space for uncertainty estimation, treatment evaluation and, in the worst case, failure analysis. The RFA Guardian is the first of its kind that exhibits sufficient performance for simulating treatment outcomes during the intervention. We achieve this by combining a large number of high-performance image processing, biomechanical simulation and visualization techniques into a generalized technical workflow. Further, we wrap the feature set into a single, integrated application, which exploits all available resources of standard consumer hardware, including massively parallel computing on graphics processing units. This allows us to predict or reproduce treatment outcomes on a single personal computer with high computational performance and high accuracy. The resulting low demand for infrastructure enables easy and cost-efficient integration into the clinical routine. We present a number of evaluation cases from the clinical practice where users performed the whole technical workflow from patient-specific modeling to final validation and highlight the opportunities arising from our fast, accurate prediction techniques.

Deformation of Soft Tissue and Force Feedback Using the Smoothed Particle Hydrodynamics

PubMed Central

Liu, Xuemei; Wang, Ruiyi; Li, Yunhua; Song, Dongdong

2015-01-01

We study the deformation and haptic feedback of soft tissue in virtual surgery based on a liver model by using a force feedback device named PHANTOM OMNI developed by SensAble Company in USA. Although a significant amount of research efforts have been dedicated to simulating the behaviors of soft tissue and implementing force feedback, it is still a challenging problem. This paper introduces a kind of meshfree method for deformation simulation of soft tissue and force computation based on viscoelastic mechanical model and smoothed particle hydrodynamics (SPH). Firstly, viscoelastic model can present the mechanical characteristics of soft tissue which greatly promotes the realism. Secondly, SPH has features of meshless technique and self-adaption, which supply higher precision than methods based on meshes for force feedback computation. Finally, a SPH method based on dynamic interaction area is proposed to improve the real time performance of simulation. The results reveal that SPH methodology is suitable for simulating soft tissue deformation and force feedback calculation, and SPH based on dynamic local interaction area has a higher computational efficiency significantly compared with usual SPH. Our algorithm has a bright prospect in the area of virtual surgery. PMID:26417380

On the Achievable Throughput Over TVWS Sensor Networks

PubMed Central

Caleffi, Marcello; Cacciapuoti, Angela Sara

2016-01-01

In this letter, we study the throughput achievable by an unlicensed sensor network operating over TV white space spectrum in presence of coexistence interference. Through the letter, we first analytically derive the achievable throughput as a function of the channel ordering. Then, we show that the problem of deriving the maximum expected throughput through exhaustive search is computationally unfeasible. Finally, we derive a computational-efficient algorithm characterized by polynomial-time complexity to compute the channel set maximizing the expected throughput and, stemming from this, we derive a closed-form expression of the maximum expected throughput. Numerical simulations validate the theoretical analysis. PMID:27043565

NAS: The first year

NASA Technical Reports Server (NTRS)

Bailey, F. R.; Kutler, Paul

1988-01-01

Discussed are the capabilities of NASA's Numerical Aerodynamic Simulation (NAS) Program and its application as an advanced supercomputing system for computational fluid dynamics (CFD) research. First, the paper describes the NAS computational system, called the NAS Processing System Network, and the advanced computational capabilities it offers as a consequence of carrying out the NAS pathfinder objective. Second, it presents examples of pioneering CFD research accomplished during NAS's first operational year. Examples are included which illustrate CFD applications for predicting fluid phenomena, complementing and supplementing experimentation, and aiding in design. Finally, pacing elements and future directions for CFD and NAS are discussed.

Failure Bounding And Sensitivity Analysis Applied To Monte Carlo Entry, Descent, And Landing Simulations

NASA Technical Reports Server (NTRS)

Gaebler, John A.; Tolson, Robert H.

2010-01-01

In the study of entry, descent, and landing, Monte Carlo sampling methods are often employed to study the uncertainty in the designed trajectory. The large number of uncertain inputs and outputs, coupled with complicated non-linear models, can make interpretation of the results difficult. Three methods that provide statistical insights are applied to an entry, descent, and landing simulation. The advantages and disadvantages of each method are discussed in terms of the insights gained versus the computational cost. The first method investigated was failure domain bounding which aims to reduce the computational cost of assessing the failure probability. Next a variance-based sensitivity analysis was studied for the ability to identify which input variable uncertainty has the greatest impact on the uncertainty of an output. Finally, probabilistic sensitivity analysis is used to calculate certain sensitivities at a reduced computational cost. These methods produce valuable information that identifies critical mission parameters and needs for new technology, but generally at a significant computational cost.

Final Technical Report - Center for Technology for Advanced Scientific Component Software (TASCS)

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

Sussman, Alan

2014-10-21

This is a final technical report for the University of Maryland work in the SciDAC Center for Technology for Advanced Scientific Component Software (TASCS). The Maryland work focused on software tools for coupling parallel software components built using the Common Component Architecture (CCA) APIs. Those tools are based on the Maryland InterComm software framework that has been used in multiple computational science applications to build large-scale simulations of complex physical systems that employ multiple separately developed codes.

Electric Power Distribution System Model Simplification Using Segment Substitution

DOE PAGES

Reiman, Andrew P.; McDermott, Thomas E.; Akcakaya, Murat; ...

2017-09-20

Quasi-static time-series (QSTS) simulation is used to simulate the behavior of distribution systems over long periods of time (typically hours to years). The technique involves repeatedly solving the load-flow problem for a distribution system model and is useful for distributed energy resource (DER) planning. When a QSTS simulation has a small time step and a long duration, the computational burden of the simulation can be a barrier to integration into utility workflows. One way to relieve the computational burden is to simplify the system model. The segment substitution method of simplifying distribution system models introduced in this paper offers modelmore » bus reduction of up to 98% with a simplification error as low as 0.2% (0.002 pu voltage). Finally, in contrast to existing methods of distribution system model simplification, which rely on topological inspection and linearization, the segment substitution method uses black-box segment data and an assumed simplified topology.« less

Choice of no-slip curved boundary condition for lattice Boltzmann simulations of high-Reynolds-number flows.

PubMed

Sanjeevi, Sathish K P; Zarghami, Ahad; Padding, Johan T

2018-04-01

Various curved no-slip boundary conditions available in literature improve the accuracy of lattice Boltzmann simulations compared to the traditional staircase approximation of curved geometries. Usually, the required unknown distribution functions emerging from the solid nodes are computed based on the known distribution functions using interpolation or extrapolation schemes. On using such curved boundary schemes, there will be mass loss or gain at each time step during the simulations, especially apparent at high Reynolds numbers, which is called mass leakage. Such an issue becomes severe in periodic flows, where the mass leakage accumulation would affect the computed flow fields over time. In this paper, we examine mass leakage of the most well-known curved boundary treatments for high-Reynolds-number flows. Apart from the existing schemes, we also test different forced mass conservation schemes and a constant density scheme. The capability of each scheme is investigated and, finally, recommendations for choosing a proper boundary condition scheme are given for stable and accurate simulations.

Choice of no-slip curved boundary condition for lattice Boltzmann simulations of high-Reynolds-number flows

NASA Astrophysics Data System (ADS)

Sanjeevi, Sathish K. P.; Zarghami, Ahad; Padding, Johan T.

2018-04-01

Various curved no-slip boundary conditions available in literature improve the accuracy of lattice Boltzmann simulations compared to the traditional staircase approximation of curved geometries. Usually, the required unknown distribution functions emerging from the solid nodes are computed based on the known distribution functions using interpolation or extrapolation schemes. On using such curved boundary schemes, there will be mass loss or gain at each time step during the simulations, especially apparent at high Reynolds numbers, which is called mass leakage. Such an issue becomes severe in periodic flows, where the mass leakage accumulation would affect the computed flow fields over time. In this paper, we examine mass leakage of the most well-known curved boundary treatments for high-Reynolds-number flows. Apart from the existing schemes, we also test different forced mass conservation schemes and a constant density scheme. The capability of each scheme is investigated and, finally, recommendations for choosing a proper boundary condition scheme are given for stable and accurate simulations.

Integrating Multibody Simulation and CFD: toward Complex Multidisciplinary Design Optimization

NASA Astrophysics Data System (ADS)

Pieri, Stefano; Poloni, Carlo; Mühlmeier, Martin

This paper describes the use of integrated multidisciplinary analysis and optimization of a race car model on a predefined circuit. The objective is the definition of the most efficient geometric configuration that can guarantee the lowest lap time. In order to carry out this study it has been necessary to interface the design optimization software modeFRONTIER with the following softwares: CATIA v5, a three dimensional CAD software, used for the definition of the parametric geometry; A.D.A.M.S./Motorsport, a multi-body dynamic simulation software; IcemCFD, a mesh generator, for the automatic generation of the CFD grid; CFX, a Navier-Stokes code, for the fluid-dynamic forces prediction. The process integration gives the possibility to compute, for each geometrical configuration, a set of aerodynamic coefficients that are then used in the multiboby simulation for the computation of the lap time. Finally an automatic optimization procedure is started and the lap-time minimized. The whole process is executed on a Linux cluster running CFD simulations in parallel.

Hybrid General Pattern Search and Simulated Annealing for Industrail Production Planning Problems

NASA Astrophysics Data System (ADS)

Vasant, P.; Barsoum, N.

2010-06-01

In this paper, the hybridization of GPS (General Pattern Search) method and SA (Simulated Annealing) incorporated in the optimization process in order to look for the global optimal solution for the fitness function and decision variables as well as minimum computational CPU time. The real strength of SA approach been tested in this case study problem of industrial production planning. This is due to the great advantage of SA for being easily escaping from trapped in local minima by accepting up-hill move through a probabilistic procedure in the final stages of optimization process. Vasant [1] in his Ph. D thesis has provided 16 different techniques of heuristic and meta-heuristic in solving industrial production problems with non-linear cubic objective functions, eight decision variables and 29 constraints. In this paper, fuzzy technological problems have been solved using hybrid techniques of general pattern search and simulated annealing. The simulated and computational results are compared to other various evolutionary techniques.

Electric Power Distribution System Model Simplification Using Segment Substitution

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

Reiman, Andrew P.; McDermott, Thomas E.; Akcakaya, Murat

Quasi-static time-series (QSTS) simulation is used to simulate the behavior of distribution systems over long periods of time (typically hours to years). The technique involves repeatedly solving the load-flow problem for a distribution system model and is useful for distributed energy resource (DER) planning. When a QSTS simulation has a small time step and a long duration, the computational burden of the simulation can be a barrier to integration into utility workflows. One way to relieve the computational burden is to simplify the system model. The segment substitution method of simplifying distribution system models introduced in this paper offers modelmore » bus reduction of up to 98% with a simplification error as low as 0.2% (0.002 pu voltage). Finally, in contrast to existing methods of distribution system model simplification, which rely on topological inspection and linearization, the segment substitution method uses black-box segment data and an assumed simplified topology.« less

An axisymmetric PFEM formulation for bottle forming simulation

NASA Astrophysics Data System (ADS)

Ryzhakov, Pavel B.

2017-01-01

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

Credibility, Replicability, and Reproducibility in Simulation for Biomedicine and Clinical Applications in Neuroscience

PubMed Central

Mulugeta, Lealem; Drach, Andrew; Erdemir, Ahmet; Hunt, C. A.; Horner, Marc; Ku, Joy P.; Myers Jr., Jerry G.; Vadigepalli, Rajanikanth; Lytton, William W.

2018-01-01

Modeling and simulation in computational neuroscience is currently a research enterprise to better understand neural systems. It is not yet directly applicable to the problems of patients with brain disease. To be used for clinical applications, there must not only be considerable progress in the field but also a concerted effort to use best practices in order to demonstrate model credibility to regulatory bodies, to clinics and hospitals, to doctors, and to patients. In doing this for neuroscience, we can learn lessons from long-standing practices in other areas of simulation (aircraft, computer chips), from software engineering, and from other biomedical disciplines. In this manuscript, we introduce some basic concepts that will be important in the development of credible clinical neuroscience models: reproducibility and replicability; verification and validation; model configuration; and procedures and processes for credible mechanistic multiscale modeling. We also discuss how garnering strong community involvement can promote model credibility. Finally, in addition to direct usage with patients, we note the potential for simulation usage in the area of Simulation-Based Medical Education, an area which to date has been primarily reliant on physical models (mannequins) and scenario-based simulations rather than on numerical simulations. PMID:29713272

Credibility, Replicability, and Reproducibility in Simulation for Biomedicine and Clinical Applications in Neuroscience.

PubMed

Mulugeta, Lealem; Drach, Andrew; Erdemir, Ahmet; Hunt, C A; Horner, Marc; Ku, Joy P; Myers, Jerry G; Vadigepalli, Rajanikanth; Lytton, William W

2018-01-01

Modeling and simulation in computational neuroscience is currently a research enterprise to better understand neural systems. It is not yet directly applicable to the problems of patients with brain disease. To be used for clinical applications, there must not only be considerable progress in the field but also a concerted effort to use best practices in order to demonstrate model credibility to regulatory bodies, to clinics and hospitals, to doctors, and to patients. In doing this for neuroscience, we can learn lessons from long-standing practices in other areas of simulation (aircraft, computer chips), from software engineering, and from other biomedical disciplines. In this manuscript, we introduce some basic concepts that will be important in the development of credible clinical neuroscience models: reproducibility and replicability; verification and validation; model configuration; and procedures and processes for credible mechanistic multiscale modeling. We also discuss how garnering strong community involvement can promote model credibility. Finally, in addition to direct usage with patients, we note the potential for simulation usage in the area of Simulation-Based Medical Education, an area which to date has been primarily reliant on physical models (mannequins) and scenario-based simulations rather than on numerical simulations.

Testing technology. A Sandia Technology Bulletin

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

Goetsch, B.; Floyd, H.L.; Doran, L.

1994-02-01

This Sandia publication seeks to facilitate technology exchange with industries, universities, and government agencies. It presents brief highlights of four projects. First is a project to simulate the use of airbags to soften the landing of a probe on Mars. Second is the use of a computer simulation system to facilitate the testing of designs for different experiments, both for experimental layout and results analysis. Third is the development of a system for in-house testing of batteries and capacitive energy storage systems, for deployment at the manufacturing sites, as opposed to final use areas. Finally is information on a noncontactmore » measurement system which can be used to determine axes on objects of different shapes, with high precision.« less

Patient-specific polyetheretherketone facial implants in a computer-aided planning workflow.

PubMed

Guevara-Rojas, Godoberto; Figl, Michael; Schicho, Kurt; Seemann, Rudolf; Traxler, Hannes; Vacariu, Apostolos; Carbon, Claus-Christian; Ewers, Rolf; Watzinger, Franz

2014-09-01

In the present study, we report an innovative workflow using polyetheretherketone (PEEK) patient-specific implants for esthetic corrections in the facial region through onlay grafting. The planning includes implant design according to virtual osteotomy and generation of a subtraction volume. The implant design was refined by stepwise changing the implant geometry according to soft tissue simulations. One patient was scanned using computed tomography. PEEK implants were interactively designed and manufactured using rapid prototyping techniques. Positioning intraoperatively was assisted by computer-aided navigation. Two months after surgery, a 3-dimensional surface model of the patient's face was generated using photogrammetry. Finally, the Hausdorff distance calculation was used to quantify the overall error, encompassing the failures in soft tissue simulation and implantation. The implant positioning process during surgery was satisfactory. The simulated soft tissue surface and the photogrammetry scan of the patient showed a high correspondence, especially where the skin covered the implants. The mean total error (Hausdorff distance) was 0.81 ± 1.00 mm (median 0.48, interquartile range 1.11). The spatial deviation remained less than 0.7 mm for the vast majority of points. The proposed workflow provides a complete computer-aided design, computer-aided manufacturing, and computer-aided surgery chain for implant design, allowing for soft tissue simulation, fabrication of patient-specific implants, and image-guided surgery to position the implants. Much of the surgical complexity resulting from osteotomies of the zygoma, chin, or mandibular angle might be transferred into the planning phase of patient-specific implants. Copyright © 2014 American Association of Oral and Maxillofacial Surgeons. Published by Elsevier Inc. All rights reserved.

Final Report: A Broad Research Project on the Sciences of Complexity, September 15, 1994 - November 15, 1999

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

None

2000-02-01

DOE support for a broad research program in the sciences of complexity permitted the Santa Fe Institute to initiate new collaborative research within its integrative core activities as well as to host visitors to participate in research on specific topics that serve as motivation and testing ground for the study of the general principles of complex systems. Results are presented on computational biology, biodiversity and ecosystem research, and advanced computing and simulation.

Atomic detail visualization of photosynthetic membranes with GPU-accelerated ray tracing

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

Stone, John E.; Sener, Melih; Vandivort, Kirby L.

The cellular process responsible for providing energy for most life on Earth, namely, photosynthetic light-harvesting, requires the cooperation of hundreds of proteins across an organelle, involving length and time scales spanning several orders of magnitude over quantum and classical regimes. Simulation and visualization of this fundamental energy conversion process pose many unique methodological and computational challenges. In this paper, we present, in two accompanying movies, light-harvesting in the photosynthetic apparatus found in purple bacteria, the so-called chromatophore. The movies are the culmination of three decades of modeling efforts, featuring the collaboration of theoretical, experimental, and computational scientists. Finally, we describemore » the techniques that were used to build, simulate, analyze, and visualize the structures shown in the movies, and we highlight cases where scientific needs spurred the development of new parallel algorithms that efficiently harness GPU accelerators and petascale computers.« less

Majorana-Based Fermionic Quantum Computation.

PubMed

O'Brien, T E; Rożek, P; Akhmerov, A R

2018-06-01

Because Majorana zero modes store quantum information nonlocally, they are protected from noise, and have been proposed as a building block for a quantum computer. We show how to use the same protection from noise to implement universal fermionic quantum computation. Our architecture requires only two Majorana modes to encode a fermionic quantum degree of freedom, compared to alternative implementations which require a minimum of four Majorana modes for a spin quantum degree of freedom. The fermionic degrees of freedom support both unitary coupled cluster variational quantum eigensolver and quantum phase estimation algorithms, proposed for quantum chemistry simulations. Because we avoid the Jordan-Wigner transformation, our scheme has a lower overhead for implementing both of these algorithms, allowing for simulation of the Trotterized Hubbard Hamiltonian in O(1) time per unitary step. We finally demonstrate magic state distillation in our fermionic architecture, giving a universal set of topologically protected fermionic quantum gates.

Computational Combustion

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

Westbrook, C K; Mizobuchi, Y; Poinsot, T J

2004-08-26

Progress in the field of computational combustion over the past 50 years is reviewed. Particular attention is given to those classes of models that are common to most system modeling efforts, including fluid dynamics, chemical kinetics, liquid sprays, and turbulent flame models. The developments in combustion modeling are placed into the time-dependent context of the accompanying exponential growth in computer capabilities and Moore's Law. Superimposed on this steady growth, the occasional sudden advances in modeling capabilities are identified and their impacts are discussed. Integration of submodels into system models for spark ignition, diesel and homogeneous charge, compression ignition engines, surfacemore » and catalytic combustion, pulse combustion, and detonations are described. Finally, the current state of combustion modeling is illustrated by descriptions of a very large jet lifted 3D turbulent hydrogen flame with direct numerical simulation and 3D large eddy simulations of practical gas burner combustion devices.« less

Atomic detail visualization of photosynthetic membranes with GPU-accelerated ray tracing

DOE PAGES

Stone, John E.; Sener, Melih; Vandivort, Kirby L.; ...

2015-12-12

The cellular process responsible for providing energy for most life on Earth, namely, photosynthetic light-harvesting, requires the cooperation of hundreds of proteins across an organelle, involving length and time scales spanning several orders of magnitude over quantum and classical regimes. Simulation and visualization of this fundamental energy conversion process pose many unique methodological and computational challenges. In this paper, we present, in two accompanying movies, light-harvesting in the photosynthetic apparatus found in purple bacteria, the so-called chromatophore. The movies are the culmination of three decades of modeling efforts, featuring the collaboration of theoretical, experimental, and computational scientists. Finally, we describemore » the techniques that were used to build, simulate, analyze, and visualize the structures shown in the movies, and we highlight cases where scientific needs spurred the development of new parallel algorithms that efficiently harness GPU accelerators and petascale computers.« less

Majorana-Based Fermionic Quantum Computation

NASA Astrophysics Data System (ADS)

O'Brien, T. E.; RoŻek, P.; Akhmerov, A. R.

2018-06-01

Because Majorana zero modes store quantum information nonlocally, they are protected from noise, and have been proposed as a building block for a quantum computer. We show how to use the same protection from noise to implement universal fermionic quantum computation. Our architecture requires only two Majorana modes to encode a fermionic quantum degree of freedom, compared to alternative implementations which require a minimum of four Majorana modes for a spin quantum degree of freedom. The fermionic degrees of freedom support both unitary coupled cluster variational quantum eigensolver and quantum phase estimation algorithms, proposed for quantum chemistry simulations. Because we avoid the Jordan-Wigner transformation, our scheme has a lower overhead for implementing both of these algorithms, allowing for simulation of the Trotterized Hubbard Hamiltonian in O (1 ) time per unitary step. We finally demonstrate magic state distillation in our fermionic architecture, giving a universal set of topologically protected fermionic quantum gates.

Quantum Accelerators for High-performance Computing Systems

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

Humble, Travis S.; Britt, Keith A.; Mohiyaddin, Fahd A.

We define some of the programming and system-level challenges facing the application of quantum processing to high-performance computing. Alongside barriers to physical integration, prominent differences in the execution of quantum and conventional programs challenges the intersection of these computational models. Following a brief overview of the state of the art, we discuss recent advances in programming and execution models for hybrid quantum-classical computing. We discuss a novel quantum-accelerator framework that uses specialized kernels to offload select workloads while integrating with existing computing infrastructure. We elaborate on the role of the host operating system to manage these unique accelerator resources, themore » prospects for deploying quantum modules, and the requirements placed on the language hierarchy connecting these different system components. We draw on recent advances in the modeling and simulation of quantum computing systems with the development of architectures for hybrid high-performance computing systems and the realization of software stacks for controlling quantum devices. Finally, we present simulation results that describe the expected system-level behavior of high-performance computing systems composed from compute nodes with quantum processing units. We describe performance for these hybrid systems in terms of time-to-solution, accuracy, and energy consumption, and we use simple application examples to estimate the performance advantage of quantum acceleration.« less

Surgery applications of virtual reality

NASA Technical Reports Server (NTRS)

Rosen, Joseph

1994-01-01

Virtual reality is a computer-generated technology which allows information to be displayed in a simulated, bus lifelike, environment. In this simulated 'world', users can move and interact as if they were actually a part of that world. This new technology will be useful in many different fields, including the field of surgery. Virtual reality systems can be used to teach surgical anatomy, diagnose surgical problems, plan operations, simulate and perform surgical procedures (telesurgery), and predict the outcomes of surgery. The authors of this paper describe the basic components of a virtual reality surgical system. These components include: the virtual world, the virtual tools, the anatomical model, the software platform, the host computer, the interface, and the head-coupled display. In the chapter they also review the progress towards using virtual reality for surgical training, planning, telesurgery, and predicting outcomes. Finally, the authors present a training system being developed for the practice of new procedures in abdominal surgery.

Load management strategy for Particle-In-Cell simulations in high energy particle acceleration

NASA Astrophysics Data System (ADS)

Beck, A.; Frederiksen, J. T.; Dérouillat, J.

2016-09-01

In the wake of the intense effort made for the experimental CILEX project, numerical simulation campaigns have been carried out in order to finalize the design of the facility and to identify optimal laser and plasma parameters. These simulations bring, of course, important insight into the fundamental physics at play. As a by-product, they also characterize the quality of our theoretical and numerical models. In this paper, we compare the results given by different codes and point out algorithmic limitations both in terms of physical accuracy and computational performances. These limitations are illustrated in the context of electron laser wakefield acceleration (LWFA). The main limitation we identify in state-of-the-art Particle-In-Cell (PIC) codes is computational load imbalance. We propose an innovative algorithm to deal with this specific issue as well as milestones towards a modern, accurate high-performance PIC code for high energy particle acceleration.

Parallel Unsteady Turbopump Simulations for Liquid Rocket Engines

NASA Technical Reports Server (NTRS)

Kiris, Cetin C.; Kwak, Dochan; Chan, William

2000-01-01

This paper reports the progress being made towards complete turbo-pump simulation capability for liquid rocket engines. Space Shuttle Main Engine (SSME) turbo-pump impeller is used as a test case for the performance evaluation of the MPI and hybrid MPI/Open-MP versions of the INS3D code. Then, a computational model of a turbo-pump has been developed for the shuttle upgrade program. Relative motion of the grid system for rotor-stator interaction was obtained by employing overset grid techniques. Time-accuracy of the scheme has been evaluated by using simple test cases. Unsteady computations for SSME turbo-pump, which contains 136 zones with 35 Million grid points, are currently underway on Origin 2000 systems at NASA Ames Research Center. Results from time-accurate simulations with moving boundary capability, and the performance of the parallel versions of the code will be presented in the final paper.

A Model of In vitro Plasticity at the Parallel Fiber—Molecular Layer Interneuron Synapses

PubMed Central

Lennon, William; Yamazaki, Tadashi; Hecht-Nielsen, Robert

2015-01-01

Theoretical and computational models of the cerebellum typically focus on the role of parallel fiber (PF)—Purkinje cell (PKJ) synapses for learned behavior, but few emphasize the role of the molecular layer interneurons (MLIs)—the stellate and basket cells. A number of recent experimental results suggest the role of MLIs is more important than previous models put forth. We investigate learning at PF—MLI synapses and propose a mathematical model to describe plasticity at this synapse. We perform computer simulations with this form of learning using a spiking neuron model of the MLI and show that it reproduces six in vitro experimental results in addition to simulating four novel protocols. Further, we show how this plasticity model can predict the results of other experimental protocols that are not simulated. Finally, we hypothesize what the biological mechanisms are for changes in synaptic efficacy that embody the phenomenological model proposed here. PMID:26733856

A computationally efficient Bayesian sequential simulation approach for the assimilation of vast and diverse hydrogeophysical datasets

NASA Astrophysics Data System (ADS)

Nussbaumer, Raphaël; Gloaguen, Erwan; Mariéthoz, Grégoire; Holliger, Klaus

2016-04-01

Bayesian sequential simulation (BSS) is a powerful geostatistical technique, which notably has shown significant potential for the assimilation of datasets that are diverse with regard to the spatial resolution and their relationship. However, these types of applications of BSS require a large number of realizations to adequately explore the solution space and to assess the corresponding uncertainties. Moreover, such simulations generally need to be performed on very fine grids in order to adequately exploit the technique's potential for characterizing heterogeneous environments. Correspondingly, the computational cost of BSS algorithms in their classical form is very high, which so far has limited an effective application of this method to large models and/or vast datasets. In this context, it is also important to note that the inherent assumption regarding the independence of the considered datasets is generally regarded as being too strong in the context of sequential simulation. To alleviate these problems, we have revisited the classical implementation of BSS and incorporated two key features to increase the computational efficiency. The first feature is a combined quadrant spiral - superblock search, which targets run-time savings on large grids and adds flexibility with regard to the selection of neighboring points using equal directional sampling and treating hard data and previously simulated points separately. The second feature is a constant path of simulation, which enhances the efficiency for multiple realizations. We have also modified the aggregation operator to be more flexible with regard to the assumption of independence of the considered datasets. This is achieved through log-linear pooling, which essentially allows for attributing weights to the various data components. Finally, a multi-grid simulating path was created to enforce large-scale variance and to allow for adapting parameters, such as, for example, the log-linear weights or the type of simulation path at various scales. The newly implemented search method for kriging reduces the computational cost from an exponential dependence with regard to the grid size in the original algorithm to a linear relationship, as each neighboring search becomes independent from the grid size. For the considered examples, our results show a sevenfold reduction in run time for each additional realization when a constant simulation path is used. The traditional criticism that constant path techniques introduce a bias to the simulations was explored and our findings do indeed reveal a minor reduction in the diversity of the simulations. This bias can, however, be largely eliminated by changing the path type at different scales through the use of the multi-grid approach. Finally, we show that adapting the aggregation weight at each scale considered in our multi-grid approach allows for reproducing both the variogram and histogram, and the spatial trend of the underlying data.

Electrolytic hydrogen production: An analysis and review

NASA Technical Reports Server (NTRS)

Evangelista, J.; Phillips, B.; Gordon, L.

1975-01-01

The thermodynamics of water electrolysis cells is presented, followed by a review of current and future technology of commercial cells. The irreversibilities involved are analyzed and the resulting equations assembled into a computer simulation model of electrolysis cell efficiency. The model is tested by comparing predictions based on the model to actual commercial cell performance, and a parametric investigation of operating conditions is performed. Finally, the simulation model is applied to a study of electrolysis cell dynamics through consideration of an ideal pulsed electrolyzer.

Unit Level WRSK (War Readiness Spares Kit) Assessment and Sortie Generation Simulation Model.

DTIC Science & Technology

1987-12-01

also grateful to Capt. Richard Mabe and Capt. Michael Budde for teaching me the secrets of Dyna-MUTRIC. To my typist and fiancee, Marcia Rossow, thank...interviews with Capt. Budde, HQ TAC/LGY and Capt. Mabe , AFIT/LSMA (5) (21). Final agreement on the model flow took place at a meeting on 30 September...Gunter AFS, AL. 3. Arthur, Jeffrey L., James 0. Frendewey, Parviz Ghandforoush and Loren Paul Rees. "Microcomputer Simulation Systems," Computers and

Computer Code Gives Astrophysicists First Full Simulation of Star's Final Hours

ScienceCinema

Andy Nonaka

2017-12-09

The precise conditions inside a white dwarf star in the hours leading up to its explosive end as a Type Ia supernova are one of the mysteries confronting astrophysicists studying these massive stellar explosions. But now, a team of researchers, composed of three applied mathematicians at the U.S. Department of Energy's (DOE) Lawrence Berkeley National Laboratory and two astrophysicists, has created the first full-star simulation of the hours preceding the largest thermonuclear explosions in the universe.

Use of refinery computer model to predict fuel production

NASA Technical Reports Server (NTRS)

Flores, F. J.

1979-01-01

Several factors (crudes, refinery operation and specifications) that affect yields and properties of broad specification jet fuel were parameterized using the refinery simulation model which can simulate different types of refineries were used to make the calculations. Results obtained from the program are used to correlate yield as a function of final boiling point, hydrogen content and freezing point for jet fuels produced in two refinery configurations, each one processing a different crude mix. Refinery performances are also compared in terms of energy consumption.

Expendable Air Vehicles/High Altitude Balloon Technology. Phase 1.

DTIC Science & Technology

1991-08-02

CHR/91 -2750 I I I I I THIS PAGE INTENTIONALLY LEFT BLANK 3 I I U I I I I I I I I I CHR/91 -2750 PREFACE The work described in this Phase II SBIR...Final Technical Report is the implementation of a capability which Coleman Research Corporation demon- strated during a Phase I SBIR (contract number...CRC) has developed a Balloon Drift Pattern Simulation 1BDPS). CRC developed this simulation software for digital computers as a product of a Phase II

TEMPEST code simulations of hydrogen distribution in reactor containment structures. Final report

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

Trent, D.S.; Eyler, L.L.

The mass transport version of the TEMPEST computer code was used to simulate hydrogen distribution in geometric configurations relevant to reactor containment structures. Predicted results of Battelle-Frankfurt hydrogen distribution tests 1 to 6, and 12 are presented. Agreement between predictions and experimental data is good. Best agreement is obtained using the k-epsilon turbulence model in TEMPEST in flow cases where turbulent diffusion and stable stratification are dominant mechanisms affecting transport. The code's general analysis capabilities are summarized.

PSF modeling by spikes simulations and wings measurements for the MOONS multi fiber spectrograph

NASA Astrophysics Data System (ADS)

Li Causi, G.; Lee, D.; Vitali, F.; Royer, F.; Oliva, E.

2016-08-01

The optical design of MOONS, the next generation thousand-fiber NIR spectrograph for the VLT, involves both on-axis reflective collimators and on-axis very fast reflective cameras, which yields both beam obstruction, due to fiber slit and detector support, and image spread, due to propagation within detector substrate. The need to model and control i) the effect of the diffraction spikes produced by these obstructions, ii) the detector-induced shape variation of the Point Spread Function (PSF), and iii) the intensity profile of the PSF wings, leads us to perform both simulations and lab measurements, in order to optimize the spider design and built a reliable PSF model, useful for simulate realistic raw images for testing the data reduction. Starting from the unobstructed PSF variation, as computed with the ZEMAX software, we numerically computed the diffraction spikes for different spider shapes, to which we added the PSF wing profile, as measured on a sample of the MOONS VPH diffraction grating. Finally, we implemented the PSF defocusing due to the thick detector (for the visible channel), we convolved the PSF with the fiber core image, and we added the optical ghosts, so finally obtaining a detailed and realistic PSF model, that we use for spectral extraction testing, cross talk estimation, and sensitivity predictions.

Parallelization of sequential Gaussian, indicator and direct simulation algorithms

NASA Astrophysics Data System (ADS)

Nunes, Ruben; Almeida, José A.

2010-08-01

Improving the performance and robustness of algorithms on new high-performance parallel computing architectures is a key issue in efficiently performing 2D and 3D studies with large amount of data. In geostatistics, sequential simulation algorithms are good candidates for parallelization. When compared with other computational applications in geosciences (such as fluid flow simulators), sequential simulation software is not extremely computationally intensive, but parallelization can make it more efficient and creates alternatives for its integration in inverse modelling approaches. This paper describes the implementation and benchmarking of a parallel version of the three classic sequential simulation algorithms: direct sequential simulation (DSS), sequential indicator simulation (SIS) and sequential Gaussian simulation (SGS). For this purpose, the source used was GSLIB, but the entire code was extensively modified to take into account the parallelization approach and was also rewritten in the C programming language. The paper also explains in detail the parallelization strategy and the main modifications. Regarding the integration of secondary information, the DSS algorithm is able to perform simple kriging with local means, kriging with an external drift and collocated cokriging with both local and global correlations. SIS includes a local correction of probabilities. Finally, a brief comparison is presented of simulation results using one, two and four processors. All performance tests were carried out on 2D soil data samples. The source code is completely open source and easy to read. It should be noted that the code is only fully compatible with Microsoft Visual C and should be adapted for other systems/compilers.

[Acquiring skills in malignant hyperthermia crisis management: comparison of high-fidelity simulation versus computer-based case study].

PubMed

Mejía, Vilma; Gonzalez, Carlos; Delfino, Alejandro E; Altermatt, Fernando R; Corvetto, Marcia A

The primary purpose of this study was to compare the effect of high fidelity simulation versus a computer-based case solving self-study, in skills acquisition about malignant hyperthermia on first year anesthesiology residents. After institutional ethical committee approval, 31 first year anesthesiology residents were enrolled in this prospective randomized single-blinded study. Participants were randomized to either a High Fidelity Simulation Scenario or a computer-based Case Study about malignant hyperthermia. After the intervention, all subjects' performance in was assessed through a high fidelity simulation scenario using a previously validated assessment rubric. Additionally, knowledge tests and a satisfaction survey were applied. Finally, a semi-structured interview was done to assess self-perception of reasoning process and decision-making. 28 first year residents finished successfully the study. Resident's management skill scores were globally higher in High Fidelity Simulation versus Case Study, however they were significant in 4 of the 8 performance rubric elements: recognize signs and symptoms (p = 0.025), prioritization of initial actions of management (p = 0.003), recognize complications (p = 0.025) and communication (p = 0.025). Average scores from pre- and post-test knowledge questionnaires improved from 74% to 85% in the High Fidelity Simulation group, and decreased from 78% to 75% in the Case Study group (p = 0.032). Regarding the qualitative analysis, there was no difference in factors influencing the student's process of reasoning and decision-making with both teaching strategies. Simulation-based training with a malignant hyperthermia high-fidelity scenario was superior to computer-based case study, improving knowledge and skills in malignant hyperthermia crisis management, with a very good satisfaction level in anesthesia residents. Copyright © 2018 Sociedade Brasileira de Anestesiologia. Publicado por Elsevier Editora Ltda. All rights reserved.

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

Inverse simulation system for manual-controlled rendezvous and docking based on artificial neural network

NASA Astrophysics Data System (ADS)

Zhou, Wanmeng; Wang, Hua; Tang, Guojin; Guo, Shuai

2016-09-01

The time-consuming experimental method for handling qualities assessment cannot meet the increasing fast design requirements for the manned space flight. As a tool for the aircraft handling qualities research, the model-predictive-control structured inverse simulation (MPC-IS) has potential applications in the aerospace field to guide the astronauts' operations and evaluate the handling qualities more effectively. Therefore, this paper establishes MPC-IS for the manual-controlled rendezvous and docking (RVD) and proposes a novel artificial neural network inverse simulation system (ANN-IS) to further decrease the computational cost. The novel system was obtained by replacing the inverse model of MPC-IS with the artificial neural network. The optimal neural network was trained by the genetic Levenberg-Marquardt algorithm, and finally determined by the Levenberg-Marquardt algorithm. In order to validate MPC-IS and ANN-IS, the manual-controlled RVD experiments on the simulator were carried out. The comparisons between simulation results and experimental data demonstrated the validity of two systems and the high computational efficiency of ANN-IS.

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

Towards inverse modeling of turbidity currents: The inverse lock-exchange problem

NASA Astrophysics Data System (ADS)

Lesshafft, Lutz; Meiburg, Eckart; Kneller, Ben; Marsden, Alison

2011-04-01

A new approach is introduced for turbidite modeling, leveraging the potential of computational fluid dynamics methods to simulate the flow processes that led to turbidite formation. The practical use of numerical flow simulation for the purpose of turbidite modeling so far is hindered by the need to specify parameters and initial flow conditions that are a priori unknown. The present study proposes a method to determine optimal simulation parameters via an automated optimization process. An iterative procedure matches deposit predictions from successive flow simulations against available localized reference data, as in practice may be obtained from well logs, and aims at convergence towards the best-fit scenario. The final result is a prediction of the entire deposit thickness and local grain size distribution. The optimization strategy is based on a derivative-free, surrogate-based technique. Direct numerical simulations are performed to compute the flow dynamics. A proof of concept is successfully conducted for the simple test case of a two-dimensional lock-exchange turbidity current. The optimization approach is demonstrated to accurately retrieve the initial conditions used in a reference calculation.

Predictive Model for Particle Residence Time Distributions in Riser Reactors. Part 1: Model Development and Validation

DOE PAGES

Foust, Thomas D.; Ziegler, Jack L.; Pannala, Sreekanth; ...

2017-02-28

Here in this computational study, we model the mixing of biomass pyrolysis vapor with solid catalyst in circulating riser reactors with a focus on the determination of solid catalyst residence time distributions (RTDs). A comprehensive set of 2D and 3D simulations were conducted for a pilot-scale riser using the Eulerian-Eulerian two-fluid modeling framework with and without sub-grid-scale models for the gas-solids interaction. A validation test case was also simulated and compared to experiments, showing agreement in the pressure gradient and RTD mean and spread. For simulation cases, it was found that for accurate RTD prediction, the Johnson and Jackson partialmore » slip solids boundary condition was required for all models and a sub-grid model is useful so that ultra high resolutions grids that are very computationally intensive are not required. Finally, we discovered a 2/3 scaling relation for the RTD mean and spread when comparing resolved 2D simulations to validated unresolved 3D sub-grid-scale model simulations.« less

Computer-Aided Drug Design in Epigenetics

NASA Astrophysics Data System (ADS)

Lu, Wenchao; Zhang, Rukang; Jiang, Hao; Zhang, Huimin; Luo, Cheng

2018-03-01

Epigenetic dysfunction has been widely implicated in several diseases especially cancers thus highlights the therapeutic potential for chemical interventions in this field. With rapid development of computational methodologies and high-performance computational resources, computer-aided drug design has emerged as a promising strategy to speed up epigenetic drug discovery. Herein, we make a brief overview of major computational methods reported in the literature including druggability prediction, virtual screening, homology modeling, scaffold hopping, pharmacophore modeling, molecular dynamics simulations, quantum chemistry calculation and 3D quantitative structure activity relationship that have been successfully applied in the design and discovery of epi-drugs and epi-probes. Finally, we discuss about major limitations of current virtual drug design strategies in epigenetics drug discovery and future directions in this field.

XVIS: Visualization for the Extreme-Scale Scientific-Computation Ecosystem Final Scientific/Technical Report

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

Geveci, Berk; Maynard, Robert

The XVis project brings together the key elements of research to enable scientific discovery at extreme scale. Scientific computing will no longer be purely about how fast computations can be performed. Energy constraints, processor changes, and I/O limitations necessitate significant changes in both the software applications used in scientific computation and the ways in which scientists use them. Components for modeling, simulation, analysis, and visualization must work together in a computational ecosystem, rather than working independently as they have in the past. The XVis project brought together collaborators from predominant DOE projects for visualization on accelerators and combining their respectivemore » features into a new visualization toolkit called VTK-m.« less

Computer-Aided Drug Design in Epigenetics

PubMed Central

Lu, Wenchao; Zhang, Rukang; Jiang, Hao; Zhang, Huimin; Luo, Cheng

2018-01-01

Epigenetic dysfunction has been widely implicated in several diseases especially cancers thus highlights the therapeutic potential for chemical interventions in this field. With rapid development of computational methodologies and high-performance computational resources, computer-aided drug design has emerged as a promising strategy to speed up epigenetic drug discovery. Herein, we make a brief overview of major computational methods reported in the literature including druggability prediction, virtual screening, homology modeling, scaffold hopping, pharmacophore modeling, molecular dynamics simulations, quantum chemistry calculation, and 3D quantitative structure activity relationship that have been successfully applied in the design and discovery of epi-drugs and epi-probes. Finally, we discuss about major limitations of current virtual drug design strategies in epigenetics drug discovery and future directions in this field. PMID:29594101

Reconstruction of a Severely Atrophied Alveolar Ridge by Computer-Aided Gingival Simulation and 3D-Printed Surgical Guide: A Case Report.

PubMed

Song, In-Seok; Lee, Mi-Ran; Ryu, Jae-Jun; Lee, Ui-Lyong

Dental implants positioned in severely atrophied anterior maxillae require esthetic or functional compromises. This case report describes the rehabilitation of a severely atrophied alveolar ridge with a three-dimensional (3D) computer-aided design/computer-aided manufacture (CAD/CAM) surgical guide. A 50-year-old woman had a severely atrophied anterior maxilla with unfavorably positioned dental implants. Functional and esthetic prosthodontic restoration was difficult to achieve. An anterior segmental osteotomy was planned to reposition the dental implants. A 3D surgical guide was designed for precise relocation of the segment. The surgical guide firmly grasped the impression copings of the dental implants, minimizing surgical errors. Three-dimensional gingival simulation was used preoperatively to estimate the appropriate position of the gingiva. Rigid fixation to the surrounding bone allowed immobilization of the implant-bone segment. Satisfactory esthetic and functional outcomes were attained 6 months after surgery. Finally, a severely atrophied alveolar ridge with unfavorably positioned dental implants was recovered with minimal esthetic and functional deterioration using gingival simulation and a 3D CAD/CAM surgical guide.

Addressing the challenges of standalone multi-core simulations in molecular dynamics

NASA Astrophysics Data System (ADS)

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

2017-07-01

Computational modelling in material science involves mathematical abstractions of force fields between particles with the aim to postulate, develop and understand materials by simulation. The aggregated pairwise interactions of the material's particles lead to a deduction of its macroscopic behaviours. For practically meaningful macroscopic scales, a large amount of data are generated, leading to vast execution times. Simulation times of hours, days or weeks for moderately sized problems are not uncommon. The reduction of simulation times, improved result accuracy and the associated software and hardware engineering challenges are the main motivations for many of the ongoing researches in the computational sciences. This contribution is concerned mainly with simulations that can be done on a "standalone" computer based on Message Passing Interfaces (MPI), parallel code running on hardware platforms with wide specifications, such as single/multi- processor, multi-core machines with minimal reconfiguration for upward scaling of computational power. The widely available, documented and standardized MPI library provides this functionality through the MPI_Comm_size (), MPI_Comm_rank () and MPI_Reduce () functions. A survey of the literature shows that relatively little is written with respect to the efficient extraction of the inherent computational power in a cluster. In this work, we discuss the main avenues available to tap into this extra power without compromising computational accuracy. We also present methods to overcome the high inertia encountered in single-node-based computational molecular dynamics. We begin by surveying the current state of the art and discuss what it takes to achieve parallelism, efficiency and enhanced computational accuracy through program threads and message passing interfaces. Several code illustrations are given. The pros and cons of writing raw code as opposed to using heuristic, third-party code are also discussed. The growing trend towards graphical processor units and virtual computing clouds for high-performance computing is also discussed. Finally, we present the comparative results of vacancy formation energy calculations using our own parallelized standalone code called Verlet-Stormer velocity (VSV) operating on 30,000 copper atoms. The code is based on the Sutton-Chen implementation of the Finnis-Sinclair pairwise embedded atom potential. A link to the code is also given.

A Computer Simulation Modeling Tool to Assist Colleges in Long-Range Planning. Final Report.

ERIC Educational Resources Information Center

Salmon, Richard; And Others

Long-range planning involves the establishment of educational objectives within a rational philosophy, the design of activities and programs to meet stated objectives, the organization and allocation of resources to implement programs, and the analysis of results in terms of the objectives. Current trends of educational growth and complexity…

Rarefaction Wave Eliminator Concepts For A Large Blast/Thermal Simulator.

DTIC Science & Technology

1985-02-01

hard copies of the pressure-time records. Final data process- ing was completed with the computer, printer , and plotter. Plots of pressure- time records...F ATTN: Prof 0. Zinke Fayetteville, AR 72701 Cdr, CRDC, AMCCOM ATTI: 4O-SPS-IL University of California PM=-J Lawrence Livermore Lab SOM-RSP-A ATTN

A parallel interaction potential approach coupled with the immersed boundary method for fully resolved simulations of deformable interfaces and membranes

NASA Astrophysics Data System (ADS)

Spandan, Vamsi; Meschini, Valentina; Ostilla-Mónico, Rodolfo; Lohse, Detlef; Querzoli, Giorgio; de Tullio, Marco D.; Verzicco, Roberto

2017-11-01

In this paper we show and discuss how the deformation dynamics of closed liquid-liquid interfaces (for example drops and bubbles) can be replicated with use of a phenomenological interaction potential model. This new approach to simulate liquid-liquid interfaces is based on the fundamental principle of minimum potential energy where the total potential energy depends on the extent of deformation of a spring network distributed on the surface of the immersed drop or bubble. Simulating liquid-liquid interfaces using this model require computing ad-hoc elastic constants which is done through a reverse-engineered approach. The results from our simulations agree very well with previous studies on the deformation of drops in standard flow configurations such as a deforming drop in a shear flow or cross flow. The interaction potential model is highly versatile, computationally efficient and can be easily incorporated into generic single phase fluid solvers to also simulate complex fluid-structure interaction problems. This is shown by simulating flow in the left ventricle of the heart with mechanical and natural mitral valves where the imposed flow, motion of ventricle and valves dynamically govern the behaviour of each other. Results from these simulations are compared with ad-hoc in-house experimental measurements. Finally, we present a simple and easy to implement parallelisation scheme, as high performance computing is unavoidable when studying large scale problems involving several thousands of simultaneously deforming bodies in highly turbulent flows.

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

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

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

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

Li-Doped Ionic Liquid Electrolytes: From Bulk Phase to Interfacial Behavior

NASA Technical Reports Server (NTRS)

Haskins, Justin B.; Lawson, John W.

2016-01-01

Ionic liquids have been proposed as candidate electrolytes for high-energy density, rechargeable batteries. We present an extensive computational analysis supported by experimental comparisons of the bulk and interfacial properties of a representative set of these electrolytes as a function of Li-salt doping. We begin by investigating the bulk electrolyte using quantum chemistry and ab initio molecular dynamics to elucidate the solvation structure of Li(+). MD simulations using the polarizable force field of Borodin and coworkers were then performed, from which we obtain an array of thermodynamic and transport properties. Excellent agreement is found with experiments for diffusion, ionic conductivity, and viscosity. Combining MD simulations with electronic structure computations, we computed the electrochemical window of the electrolytes across a range of Li(+)-doping levels and comment on the role of the liquid environment. Finally, we performed a suite of simulations of these Li-doped electrolytes at ideal electrified interfaces to evaluate the differential capacitance and the equilibrium Li(+) distribution in the double layer. The magnitude of differential capacitance is in good agreement with our experiments and exhibits the characteristic camel-shaped profile. In addition, the simulations reveal Li(+) to be highly localized to the second molecular layer of the double layer, which is supported by additional computations that find this layer to be a free energy minimum with respect to Li(+) translation.

Cooperative fault-tolerant distributed computing U.S. Department of Energy Grant DE-FG02-02ER25537 Final Report

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

Sunderam, Vaidy S.

2007-01-09

The Harness project has developed novel software frameworks for the execution of high-end simulations in a fault-tolerant manner on distributed resources. The H2O subsystem comprises the kernel of the Harness framework, and controls the key functions of resource management across multiple administrative domains, especially issues of access and allocation. It is based on a “pluggable” architecture that enables the aggregated use of distributed heterogeneous resources for high performance computing. The major contributions of the Harness II project result in significantly enhancing the overall computational productivity of high-end scientific applications by enabling robust, failure-resilient computations on cooperatively pooled resource collections.

Performance Evaluation of 18F Radioluminescence Microscopy Using Computational Simulation

PubMed Central

Wang, Qian; Sengupta, Debanti; Kim, Tae Jin; Pratx, Guillem

2017-01-01

Purpose Radioluminescence microscopy can visualize the distribution of beta-emitting radiotracers in live single cells with high resolution. Here, we perform a computational simulation of 18F positron imaging using this modality to better understand how radioluminescence signals are formed and to assist in optimizing the experimental setup and image processing. Methods First, the transport of charged particles through the cell and scintillator and the resulting scintillation is modeled using the GEANT4 Monte-Carlo simulation. Then, the propagation of the scintillation light through the microscope is modeled by a convolution with a depth-dependent point-spread function, which models the microscope response. Finally, the physical measurement of the scintillation light using an electron-multiplying charge-coupled device (EMCCD) camera is modeled using a stochastic numerical photosensor model, which accounts for various sources of noise. The simulated output of the EMCCD camera is further processed using our ORBIT image reconstruction methodology to evaluate the endpoint images. Results The EMCCD camera model was validated against experimentally acquired images and the simulated noise, as measured by the standard deviation of a blank image, was found to be accurate within 2% of the actual detection. Furthermore, point-source simulations found that a reconstructed spatial resolution of 18.5 μm can be achieved near the scintillator. As the source is moved away from the scintillator, spatial resolution degrades at a rate of 3.5 μm per μm distance. These results agree well with the experimentally measured spatial resolution of 30–40 μm (live cells). The simulation also shows that the system sensitivity is 26.5%, which is also consistent with our previous experiments. Finally, an image of a simulated sparse set of single cells is visually similar to the measured cell image. Conclusions Our simulation methodology agrees with experimental measurements taken with radioluminescence microscopy. This in silico approach can be used to guide further instrumentation developments and to provide a framework for improving image reconstruction. PMID:28273348

The advanced role of computational mechanics and visualization in science and technology: analysis of the Germanwings Flight 9525 crash

NASA Astrophysics Data System (ADS)

Chen, Goong; Wang, Yi-Ching; Perronnet, Alain; Gu, Cong; Yao, Pengfei; Bin-Mohsin, Bandar; Hajaiej, Hichem; Scully, Marlan O.

2017-03-01

Computational mathematics, physics and engineering form a major constituent of modern computational science, which now stands on an equal footing with the established branches of theoretical and experimental sciences. Computational mechanics solves problems in science and engineering based upon mathematical modeling and computing, bypassing the need for expensive and time-consuming laboratory setups and experimental measurements. Furthermore, it allows the numerical simulations of large scale systems, such as the formation of galaxies that could not be done in any earth bound laboratories. This article is written as part of the 21st Century Frontiers Series to illustrate some state-of-the-art computational science. We emphasize how to do numerical modeling and visualization in the study of a contemporary event, the pulverizing crash of the Germanwings Flight 9525 on March 24, 2015, as a showcase. Such numerical modeling and the ensuing simulation of aircraft crashes into land or mountain are complex tasks as they involve both theoretical study and supercomputing of a complex physical system. The most tragic type of crash involves ‘pulverization’ such as the one suffered by this Germanwings flight. Here, we show pulverizing airliner crashes by visualization through video animations from supercomputer applications of the numerical modeling tool LS-DYNA. A sound validation process is challenging but essential for any sophisticated calculations. We achieve this by validation against the experimental data from a crash test done in 1993 of an F4 Phantom II fighter jet into a wall. We have developed a method by hybridizing two primary methods: finite element analysis and smoothed particle hydrodynamics. This hybrid method also enhances visualization by showing a ‘debris cloud’. Based on our supercomputer simulations and the visualization, we point out that prior works on this topic based on ‘hollow interior’ modeling can be quite problematic and, thus, not likely to be correct. We discuss the effects of terrain on pulverization using the information from the recovered flight-data-recorder and show our forensics and assessments of what may have happened during the final moments of the crash. Finally, we point out that our study has potential for being made into real-time flight crash simulators to help the study of crashworthiness and survivability for future aviation safety. Some forward-looking statements are also made.

Flood Scenario Simulation and Disaster Estimation of Ba-Ma Creek Watershed in Nantou County, Taiwan

NASA Astrophysics Data System (ADS)

Peng, S. H.; Hsu, Y. K.

2018-04-01

The present study proposed several scenario simulations of flood disaster according to the historical flood event and planning requirement in Ba-Ma Creek Watershed located in Nantou County, Taiwan. The simulations were made using the FLO-2D model, a numerical model which can compute the velocity and depth of flood on a two-dimensional terrain. Meanwhile, the calculated data were utilized to estimate the possible damage incurred by the flood disaster. The results thus obtained can serve as references for disaster prevention. Moreover, the simulated results could be employed for flood disaster estimation using the method suggested by the Water Resources Agency of Taiwan. Finally, the conclusions and perspectives are presented.

Dual-scale phase-field simulation of Mg-Al alloy solidification

NASA Astrophysics Data System (ADS)

Monas, A.; Shchyglo, O.; Höche, D.; Tegeler, M.; Steinbach, I.

2015-06-01

Phase-field simulations of the nucleation and growth of primary α-Mg phase as well as secondary, β-phase of a Mg-Al alloy are presented. The nucleation model for α- and β-Mg phases is based on the “free growth model” by Greer et al.. After the α-Mg phase solidification we study a divorced eutectic growth of α- and β-Mg phases in a zoomed in melt channel between α-phase dendrites. The simulated cooling curves and final microstructures of α-grains are compared with experiments. In order to further enhance the resolution of the interdendritic region a high-performance computing approach has been used allowing significant simulation speed gain when using supercomputing facilities.

The 3-D numerical simulation research of vacuum injector for linear induction accelerator

NASA Astrophysics Data System (ADS)

Liu, Dagang; Xie, Mengjun; Tang, Xinbing; Liao, Shuqing

2017-01-01

Simulation method for voltage in-feed and electron injection of vacuum injector is given, and verification of the simulated voltage and current is carried out. The numerical simulation for the magnetic field of solenoid is implemented, and a comparative analysis is conducted between the simulation results and experimental results. A semi-implicit difference algorithm is adopted to suppress the numerical noise, and a parallel acceleration algorithm is used for increasing the computation speed. The RMS emittance calculation method of the beam envelope equations is analyzed. In addition, the simulated results of RMS emittance are compared with the experimental data. Finally, influences of the ferromagnetic rings on the radial and axial magnetic fields of solenoid as well as the emittance of beam are studied.

Computer simulations of the interaction of human immunodeficiency virus (HIV) aspartic protease with spherical gold nanoparticles: implications in acquired immunodeficiency syndrome (AIDS).

PubMed

Whiteley, Chris G; Lee, Duu-Jong

2016-09-09

The interaction of gold nanoparticles (AuNP) with human immune-deficiency virus aspartic protease (HIVPR) is modelled using a regime of molecular dynamics simulations. The simulations of the 'docking', first as a rigid-body complex, and eventually through flexible-fit analysis, creates 36 different complexes from four initial orientations of the nanoparticle strategically positioned around the surface of the enzyme. The structural deviations of the enzymes from the initial x-ray crystal structure during each docking simulation are assessed by comparative analysis of secondary structural elements, root mean square deviations, B-factors, interactive bonding energies, dihedral angles, radius of gyration (R g), circular dichroism (CD), volume occupied by C α , electrostatic potentials, solvation energies and hydrophobicities. Normalisation of the data narrows the selection from the initial 36 to one 'final' probable structure. It is concluded that, after computer simulations on each of the 36 initial complexes incorporating the 12 different biophysical techniques, the top five complexes are the same no matter which technique is explored. The significance of the present work is an expansion of an earlier study on the molecular dynamic simulation for the interaction of HIVPR with silver nanoparticles. This work is supported by experimental evidence since the initial 'orientation' of the AgNP with the enzyme is the same as the 'final' AuNP-HIVPR complex generated in the present study. The findings will provide insight into the forces of the binding of the HIVPR to AuNP. It is anticipated that the protocol developed in this study will act as a standard process for the interaction of any nanoparticle with any biomedical target.

R&D for computational cognitive and social models : foundations for model evaluation through verification and validation (final LDRD report).

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

Slepoy, Alexander; Mitchell, Scott A.; Backus, George A.

2008-09-01

Sandia National Laboratories is investing in projects that aim to develop computational modeling and simulation applications that explore human cognitive and social phenomena. While some of these modeling and simulation projects are explicitly research oriented, others are intended to support or provide insight for people involved in high consequence decision-making. This raises the issue of how to evaluate computational modeling and simulation applications in both research and applied settings where human behavior is the focus of the model: when is a simulation 'good enough' for the goals its designers want to achieve? In this report, we discuss two years' worthmore » of review and assessment of the ASC program's approach to computational model verification and validation, uncertainty quantification, and decision making. We present a framework that extends the principles of the ASC approach into the area of computational social and cognitive modeling and simulation. In doing so, we argue that the potential for evaluation is a function of how the modeling and simulation software will be used in a particular setting. In making this argument, we move from strict, engineering and physics oriented approaches to V&V to a broader project of model evaluation, which asserts that the systematic, rigorous, and transparent accumulation of evidence about a model's performance under conditions of uncertainty is a reasonable and necessary goal for model evaluation, regardless of discipline. How to achieve the accumulation of evidence in areas outside physics and engineering is a significant research challenge, but one that requires addressing as modeling and simulation tools move out of research laboratories and into the hands of decision makers. This report provides an assessment of our thinking on ASC Verification and Validation, and argues for further extending V&V research in the physical and engineering sciences toward a broader program of model evaluation in situations of high consequence decision-making.« less

The impact of supercomputers on experimentation: A view from a national laboratory

NASA Technical Reports Server (NTRS)

Peterson, V. L.; Arnold, J. O.

1985-01-01

The relative roles of large scale scientific computers and physical experiments in several science and engineering disciplines are discussed. Increasing dependence on computers is shown to be motivated both by the rapid growth in computer speed and memory, which permits accurate numerical simulation of complex physical phenomena, and by the rapid reduction in the cost of performing a calculation, which makes computation an increasingly attractive complement to experimentation. Computer speed and memory requirements are presented for selected areas of such disciplines as fluid dynamics, aerodynamics, aerothermodynamics, chemistry, atmospheric sciences, astronomy, and astrophysics, together with some examples of the complementary nature of computation and experiment. Finally, the impact of the emerging role of computers in the technical disciplines is discussed in terms of both the requirements for experimentation and the attainment of previously inaccessible information on physical processes.

Efficient mapping algorithms for scheduling robot inverse dynamics computation on a multiprocessor system

NASA Technical Reports Server (NTRS)

Lee, C. S. G.; Chen, C. L.

1989-01-01

Two efficient mapping algorithms for scheduling the robot inverse dynamics computation consisting of m computational modules with precedence relationship to be executed on a multiprocessor system consisting of p identical homogeneous processors with processor and communication costs to achieve minimum computation time are presented. An objective function is defined in terms of the sum of the processor finishing time and the interprocessor communication time. The minimax optimization is performed on the objective function to obtain the best mapping. This mapping problem can be formulated as a combination of the graph partitioning and the scheduling problems; both have been known to be NP-complete. Thus, to speed up the searching for a solution, two heuristic algorithms were proposed to obtain fast but suboptimal mapping solutions. The first algorithm utilizes the level and the communication intensity of the task modules to construct an ordered priority list of ready modules and the module assignment is performed by a weighted bipartite matching algorithm. For a near-optimal mapping solution, the problem can be solved by the heuristic algorithm with simulated annealing. These proposed optimization algorithms can solve various large-scale problems within a reasonable time. Computer simulations were performed to evaluate and verify the performance and the validity of the proposed mapping algorithms. Finally, experiments for computing the inverse dynamics of a six-jointed PUMA-like manipulator based on the Newton-Euler dynamic equations were implemented on an NCUBE/ten hypercube computer to verify the proposed mapping algorithms. Computer simulation and experimental results are compared and discussed.

Real-time simulation of contact and cutting of heterogeneous soft-tissues.

PubMed

Courtecuisse, Hadrien; Allard, Jérémie; Kerfriden, Pierre; Bordas, Stéphane P A; Cotin, Stéphane; Duriez, Christian

2014-02-01

This paper presents a numerical method for interactive (real-time) simulations, which considerably improves the accuracy of the response of heterogeneous soft-tissue models undergoing contact, cutting and other topological changes. We provide an integrated methodology able to deal both with the ill-conditioning issues associated with material heterogeneities, contact boundary conditions which are one of the main sources of inaccuracies, and cutting which is one of the most challenging issues in interactive simulations. Our approach is based on an implicit time integration of a non-linear finite element model. To enable real-time computations, we propose a new preconditioning technique, based on an asynchronous update at low frequency. The preconditioner is not only used to improve the computation of the deformation of the tissues, but also to simulate the contact response of homogeneous and heterogeneous bodies with the same accuracy. We also address the problem of cutting the heterogeneous structures and propose a method to update the preconditioner according to the topological modifications. Finally, we apply our approach to three challenging demonstrators: (i) a simulation of cataract surgery (ii) a simulation of laparoscopic hepatectomy (iii) a brain tumor surgery. Copyright © 2013 Elsevier B.V. All rights reserved.

Spring assisted cranioplasty: A patient specific computational model.

PubMed

Borghi, Alessandro; Rodriguez-Florez, Naiara; Rodgers, Will; James, Gregory; Hayward, Richard; Dunaway, David; Jeelani, Owase; Schievano, Silvia

2018-03-01

Implantation of spring-like distractors in the treatment of sagittal craniosynostosis is a novel technique that has proven functionally and aesthetically effective in correcting skull deformities; however, final shape outcomes remain moderately unpredictable due to an incomplete understanding of the skull-distractor interaction. The aim of this study was to create a patient specific computational model of spring assisted cranioplasty (SAC) that can help predict the individual overall final head shape. Pre-operative computed tomography images of a SAC patient were processed to extract a 3D model of the infant skull anatomy and simulate spring implantation. The distractors were modeled based on mechanical experimental data. Viscoelastic bone properties from the literature were tuned using the specific patient procedural information recorded during surgery and from x-ray measurements at follow-up. The model accurately captured spring expansion on-table (within 9% of the measured values), as well as at first and second follow-ups (within 8% of the measured values). Comparison between immediate post-operative 3D head scanning and numerical results for this patient proved that the model could successfully predict the final overall head shape. This preliminary work showed the potential application of computational modeling to study SAC, to support pre-operative planning and guide novel distractor design. Copyright © 2018 IPEM. Published by Elsevier Ltd. All rights reserved.

Lattice dynamics calculations based on density-functional perturbation theory in real space

NASA Astrophysics Data System (ADS)

Shang, Honghui; Carbogno, Christian; Rinke, Patrick; Scheffler, Matthias

2017-06-01

A real-space formalism for density-functional perturbation theory (DFPT) is derived and applied for the computation of harmonic vibrational properties in molecules and solids. The practical implementation using numeric atom-centered orbitals as basis functions is demonstrated exemplarily for the all-electron Fritz Haber Institute ab initio molecular simulations (FHI-aims) package. The convergence of the calculations with respect to numerical parameters is carefully investigated and a systematic comparison with finite-difference approaches is performed both for finite (molecules) and extended (periodic) systems. Finally, the scaling tests and scalability tests on massively parallel computer systems demonstrate the computational efficiency.

Implementation of Headtracking and 3D Stereo with Unity and VRPN for Computer Simulations

NASA Technical Reports Server (NTRS)

Noyes, Matthew A.

2013-01-01

This paper explores low-cost hardware and software methods to provide depth cues traditionally absent in monocular displays. The use of a VRPN server in conjunction with a Microsoft Kinect and/or Nintendo Wiimote to provide head tracking information to a Unity application, and NVIDIA 3D Vision for retinal disparity support, is discussed. Methods are suggested to implement this technology with NASA's EDGE simulation graphics package, along with potential caveats. Finally, future applications of this technology to astronaut crew training, particularly when combined with an omnidirectional treadmill for virtual locomotion and NASA's ARGOS system for reduced gravity simulation, are discussed.

Global Flowfield About the V-22 Tiltrotor Aircraft

NASA Technical Reports Server (NTRS)

Meakin, Robert L.

1996-01-01

This final report includes five publications that resulted from the studies of the global flowfield about the V-22 Tiltrotor Aircraft. The first of the five is 'The Chimera Method of Simulation for Unsteady Three-Dimensional Viscous Flow', as presented in 'Computational Fluid Dynamics Review 1995.' The remaining papers, all presented at AIAA conferences, are 'Unsteady Simulation of the Viscous Flow About a V-22 Rotor and Wing in Hover', 'An Efficient Means of Adaptive Refinement Within Systems of Overset Grids', 'On the Spatial and Temporal Accuracy of Overset Grid Methods for MOving Body Problems', and 'Moving Body Overset Grid Methods for Complete Aircraft Tiltrotor Simulations.'

Modeling approaches for the simulation of ultrasonic inspections of anisotropic composite structures in the CIVA software platform

NASA Astrophysics Data System (ADS)

Jezzine, Karim; Imperiale, Alexandre; Demaldent, Edouard; Le Bourdais, Florian; Calmon, Pierre; Dominguez, Nicolas

2018-04-01

Models for the simulation of ultrasonic inspections of flat and curved plate-like composite structures, as well as stiffeners, are available in the CIVA-COMPOSITE module released in 2016. A first modelling approach using a ray-based model is able to predict the ultrasonic propagation in an anisotropic effective medium obtained after having homogenized the composite laminate. Fast 3D computations can be performed on configurations featuring delaminations, flat bottom holes or inclusions for example. In addition, computations on ply waviness using this model will be available in CIVA 2017. Another approach is proposed in the CIVA-COMPOSITE module. It is based on the coupling of CIVA ray-based model and a finite difference scheme in time domain (FDTD) developed by AIRBUS. The ray model handles the ultrasonic propagation between the transducer and the FDTD computation zone that surrounds the composite part. In this way, the computational efficiency is preserved and the ultrasound scattering by the composite structure can be predicted. Alternatively, a high order finite element approach is currently developed at CEA but not yet integrated in CIVA. The advantages of this approach will be discussed and first simulation results on Carbon Fiber Reinforced Polymers (CFRP) will be shown. Finally, the application of these modelling tools to the construction of metamodels is discussed.

Study of Adaptive Mathematical Models for Deriving Automated Pilot Performance Measurement Techniques. Volume II. Appendices. Final Report.

ERIC Educational Resources Information Center

Connelly, E. M.; And Others

A new approach to deriving human performance measures and criteria for use in automatically evaluating trainee performance is described. Ultimately, this approach will allow automatic measurement of pilot performance in a flight simulator or from recorded in-flight data. An efficient method of representing performance data within a computer is…

A Technical Description of the Officer Procurement Model (TOPOPS). Final Report.

ERIC Educational Resources Information Center

Akman, Allan; And Others

The Total Objective Plan for the Officer Procurement System (TOPOPS) is an aggregate-level, computer-based model of the Air Force Officer procurement system developed to operate on the UNIVAC 1108 system. It is designed to simulate officer accession and training and achieve optimal solutions in terms of either cost minimization or accession…

Structuring Assignments to Improve Understanding and Presentation Skills: Experiential Learning in the Capstone Strategic Management Team Presentation

ERIC Educational Resources Information Center

Helms, Marilyn M.; Whitesell, Melissa

2017-01-01

In the strategic management course, students select, analyze, and present viable future alternatives based on information provided in cases or computer simulations. Rather than understanding the entire process, the student's focus is on the final presentation. Chickering's (1977) research on active learning suggests students learn more effectively…

Computer simulations of interferometric imaging with the Very Large Telescope Interferometer and its Astronomical Multibeam Recombiner instrument

NASA Astrophysics Data System (ADS)

Przygodda, Frank; Bloecker, Thomas; Hofmann, Karl-Heinz; Weigelt, Gerd

2001-05-01

We present computer simulations of interferometric imaging with the Very Large Telescope Interferometer (VLTI) of the European Southern Observatory and the Astronomical Multibeam Recombiner (AMBER) phase-closure instrument. These simulations include both the astrophysical modeling of a stellar object by radiative-transfer calculations and the simulation of light propagation from the object to the detector (through atmosphere, telescopes, and the AMBER instrument), simulation of photon noise and detector readout noise, and finally data processing of the interferograms. The results show the dependence of the visibility error bars on the following observational parameters: different seeing during the observation of object and reference star (Fried parameters r0,object and r0,ref ranging between 0.9 and 1.2 m), different residual tip-tilt error ((delta) tt,object and (delta) tt,ref ranging between 0.1% and 20% of the Airy-disk diameter), and object brightness (Kobject equals 0.7 to 10.2 mag, Kref equals 0.7 mag). As an example, we focus on stars in late stages of stellar evolution and study one of the key objects of that kind, the dusty super-giant IRC + 10420, which is rapidly evolving on human time scales. We show computer simulations of VLT interferometer (visibility and phase-closure measurements) of IRC + 10420 with two and three auxiliary telescopes (in AMBER wide-field mode, i.e., without fiber optic spatial filters) and discuss whether the visibility accuracy is sufficient to distinguish between different theoretical model predictions.

X-ray Micro-Tomography of Ablative Heat Shield Materials

NASA Technical Reports Server (NTRS)

Panerai, Francesco; Ferguson, Joseph; Borner, Arnaud; Mansour, Nagi N.; Barnard, Harold S.; MacDowell, Alastair A.; Parkinson, Dilworth Y.

2016-01-01

X-ray micro-tomography is a non-destructive characterization technique that allows imaging of materials structures with voxel sizes in the micrometer range. This level of resolution makes the technique very attractive for imaging porous ablators used in hypersonic entry systems. Besides providing a high fidelity description of the material architecture, micro-tomography enables computations of bulk material properties and simulations of micro-scale phenomena. This presentation provides an overview of a collaborative effort between NASA Ames Research Center and Lawrence Berkeley National Laboratory, aimed at developing micro-tomography experiments and simulations for porous ablative materials. Measurements are carried using x-rays from the Advanced Light Source at Berkeley Lab on different classes of ablative materials used in NASA entry systems. Challenges, strengths and limitations of the technique for imaging materials such as lightweight carbon-phenolic systems and woven textiles are discussed. Computational tools developed to perform numerical simulations based on micro-tomography are described. These enable computations of material properties such as permeability, thermal and radiative conductivity, tortuosity and other parameters that are used in ablator response models. Finally, we present the design of environmental cells that enable imaging materials under simulated operational conditions, such as high temperature, mechanical loads and oxidizing atmospheres.Keywords: Micro-tomography, Porous media, Ablation

Modeling of urban solid waste management system: The case of Dhaka city

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

Sufian, M.A.; Bala, B.K.

2007-07-01

This paper presents a system dynamics computer model to predict solid waste generation, collection capacity and electricity generation from solid waste and to assess the needs for waste management of the urban city of Dhaka, Bangladesh. Simulated results show that solid waste generation, collection capacity and electricity generation potential from solid waste increase with time. Population, uncleared waste, untreated waste, composite index and public concern are projected to increase with time for Dhaka city. Simulated results also show that increasing the budget for collection capacity alone does not improve environmental quality; rather an increased budget is required for both collectionmore » and treatment of solid wastes of Dhaka city. Finally, this model can be used as a computer laboratory for urban solid waste management (USWM) policy analysis.« less

Understanding Slat Noise Sources

NASA Technical Reports Server (NTRS)

Khorrami, Medhi R.

2003-01-01

Model-scale aeroacoustic tests of large civil transports point to the leading-edge slat as a dominant high-lift noise source in the low- to mid-frequencies during aircraft approach and landing. Using generic multi-element high-lift models, complementary experimental and numerical tests were carefully planned and executed at NASA in order to isolate slat noise sources and the underlying noise generation mechanisms. In this paper, a brief overview of the supporting computational effort undertaken at NASA Langley Research Center, is provided. Both tonal and broadband aspects of slat noise are discussed. Recent gains in predicting a slat s far-field acoustic noise, current shortcomings of numerical simulations, and other remaining open issues, are presented. Finally, an example of the ever-expanding role of computational simulations in noise reduction studies also is given.

Finite Element Simulation of Articular Contact Mechanics with Quadratic Tetrahedral Elements

PubMed Central

Maas, Steve A.; Ellis, Benjamin J.; Rawlins, David S.; Weiss, Jeffrey A.

2016-01-01

Although it is easier to generate finite element discretizations with tetrahedral elements, trilinear hexahedral (HEX8) elements are more often used in simulations of articular contact mechanics. This is due to numerical shortcomings of linear tetrahedral (TET4) elements, limited availability of quadratic tetrahedron elements in combination with effective contact algorithms, and the perceived increased computational expense of quadratic finite elements. In this study we implemented both ten-node (TET10) and fifteen-node (TET15) quadratic tetrahedral elements in FEBio (www.febio.org) and compared their accuracy, robustness in terms of convergence behavior and computational cost for simulations relevant to articular contact mechanics. Suitable volume integration and surface integration rules were determined by comparing the results of several benchmark contact problems. The results demonstrated that the surface integration rule used to evaluate the contact integrals for quadratic elements affected both convergence behavior and accuracy of predicted stresses. The computational expense and robustness of both quadratic tetrahedral formulations compared favorably to the HEX8 models. Of note, the TET15 element demonstrated superior convergence behavior and lower computational cost than both the TET10 and HEX8 elements for meshes with similar numbers of degrees of freedom in the contact problems that we examined. Finally, the excellent accuracy and relative efficiency of these quadratic tetrahedral elements was illustrated by comparing their predictions with those for a HEX8 mesh for simulation of articular contact in a fully validated model of the hip. These results demonstrate that TET10 and TET15 elements provide viable alternatives to HEX8 elements for simulation of articular contact mechanics. PMID:26900037

Computational Nanotechnology at NASA Ames Research Center, 1996

NASA Technical Reports Server (NTRS)

Globus, Al; Bailey, David; Langhoff, Steve; Pohorille, Andrew; Levit, Creon; Chancellor, Marisa K. (Technical Monitor)

1996-01-01

Some forms of nanotechnology appear to have enormous potential to improve aerospace and computer systems; computational nanotechnology, the design and simulation of programmable molecular machines, is crucial to progress. NASA Ames Research Center has begun a computational nanotechnology program including in-house work, external research grants, and grants of supercomputer time. Four goals have been established: (1) Simulate a hypothetical programmable molecular machine replicating itself and building other products. (2) Develop molecular manufacturing CAD (computer aided design) software and use it to design molecular manufacturing systems and products of aerospace interest, including computer components. (3) Characterize nanotechnologically accessible materials of aerospace interest. Such materials may have excellent strength and thermal properties. (4) Collaborate with experimentalists. Current in-house activities include: (1) Development of NanoDesign, software to design and simulate a nanotechnology based on functionalized fullerenes. Early work focuses on gears. (2) A design for high density atomically precise memory. (3) Design of nanotechnology systems based on biology. (4) Characterization of diamonoid mechanosynthetic pathways. (5) Studies of the laplacian of the electronic charge density to understand molecular structure and reactivity. (6) Studies of entropic effects during self-assembly. Characterization of properties of matter for clusters up to sizes exhibiting bulk properties. In addition, the NAS (NASA Advanced Supercomputing) supercomputer division sponsored a workshop on computational molecular nanotechnology on March 4-5, 1996 held at NASA Ames Research Center. Finally, collaborations with Bill Goddard at CalTech, Ralph Merkle at Xerox Parc, Don Brenner at NCSU (North Carolina State University), Tom McKendree at Hughes, and Todd Wipke at UCSC are underway.

A new model to compute the desired steering torque for steer-by-wire vehicles and driving simulators

NASA Astrophysics Data System (ADS)

Fankem, Steve; Müller, Steffen

2014-05-01

This paper deals with the control of the hand wheel actuator in steer-by-wire (SbW) vehicles and driving simulators (DSs). A novel model for the computation of the desired steering torque is presented. The introduced steering torque computation does not only aim to generate a realistic steering feel, which means that the driver should not miss the basic steering functionality of a modern conventional steering system such as an electric power steering (EPS) or hydraulic power steering (HPS), and this in every driving situation. In addition, the modular structure of the steering torque computation combined with suitably selected tuning parameters has the objective to offer a high degree of customisability of the steering feel and thus to provide each driver with his preferred steering feel in a very intuitive manner. The task and the tuning of each module are firstly described. Then, the steering torque computation is parameterised such that the steering feel of a series EPS system is reproduced. For this purpose, experiments are conducted in a hardware-in-the-loop environment where a test EPS is mounted on a steering test bench coupled with a vehicle simulator and parameter identification techniques are applied. Subsequently, how appropriate the steering torque computation mimics the test EPS system is objectively evaluated with respect to criteria concerning the steering torque level and gradient, the feedback behaviour and the steering return ability. Finally, the intuitive tuning of the modular steering torque computation is demonstrated for deriving a sportier steering feel configuration.

Recursive computation of mutual potential between two polyhedra

NASA Astrophysics Data System (ADS)

Hirabayashi, Masatoshi; Scheeres, Daniel J.

2013-11-01

Recursive computation of mutual potential, force, and torque between two polyhedra is studied. Based on formulations by Werner and Scheeres (Celest Mech Dyn Astron 91:337-349, 2005) and Fahnestock and Scheeres (Celest Mech Dyn Astron 96:317-339, 2006) who applied the Legendre polynomial expansion to gravity interactions and expressed each order term by a shape-dependent part and a shape-independent part, this paper generalizes the computation of each order term, giving recursive relations of the shape-dependent part. To consider the potential, force, and torque, we introduce three tensors. This method is applicable to any multi-body systems. Finally, we implement this recursive computation to simulate the dynamics of a two rigid-body system that consists of two equal-sized parallelepipeds.

Computer Code Gives Astrophysicists First Full Simulation of Star's Final Hours

ScienceCinema

Applin, Bradford; Almgren, Ann S.; Nonaka, Andy

2018-05-11

The precise conditions inside a white dwarf star in the hours leading up to its explosive end as a Type Ia supernova are one of the mysteries confronting astrophysicists studying these massive stellar explosions. But now, a team of researchers, composed of three applied mathematicians at the U.S. Department of Energy's (DOE) Lawrence Berkeley National Laboratory and two astrophysicists, has created the first full-star simulation of the hours preceding the largest thermonuclear explosions in the universe. http://www.lbl.gov/cs/Archive/news091509.html

Lewis Research Center studies of multiple large wind turbine generators on a utility network

NASA Technical Reports Server (NTRS)

Gilbert, L. J.; Triezenberg, D. M.

1979-01-01

A NASA-Lewis program to study the anticipated performance of a wind turbine generator farm on an electric utility network is surveyed. The paper describes the approach of the Lewis Wind Energy Project Office to developing analysis capabilities in the area of wind turbine generator-utility network computer simulations. Attention is given to areas such as, the Lewis Purdue hybrid simulation, an independent stability study, DOE multiunit plant study, and the WEST simulator. Also covered are the Lewis mod-2 simulation including analog simulation of a two wind turbine system and comparison with Boeing simulation results, and gust response of a two machine model. Finally future work to be done is noted and it is concluded that the study shows little interaction between the generators and between the generators and the bus.

Electromagnetic Simulations for Aerospace Application Final Report CRADA No. TC-0376-92

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

Madsen, N.; Meredith, S.

Electromagnetic (EM) simulation tools play an important role in the design cycle, allowing optimization of a design before it is fabricated for testing. The purpose of this cooperative project was to provide Lockheed with state-of-the-art electromagnetic (EM) simulation software that will enable the optimal design of the next generation of low-observable (LO) military aircraft through the VHF regime. More particularly, the project was principally code development and validation, its goal to produce a 3-D, conforming grid,time-domain (TD) EM simulation tool, consisting of a mesh generator, a DS13D-based simulation kernel, and an RCS postprocessor, which was useful in the optimization ofmore » LO aircraft, both for full-aircraft simulations run on a massively parallel computer and for small scale problems run on a UNIX workstation.« less

Combining neural networks and signed particles to simulate quantum systems more efficiently

NASA Astrophysics Data System (ADS)

Sellier, Jean Michel

2018-04-01

Recently a new formulation of quantum mechanics has been suggested which describes systems by means of ensembles of classical particles provided with a sign. This novel approach mainly consists of two steps: the computation of the Wigner kernel, a multi-dimensional function describing the effects of the potential over the system, and the field-less evolution of the particles which eventually create new signed particles in the process. Although this method has proved to be extremely advantageous in terms of computational resources - as a matter of fact it is able to simulate in a time-dependent fashion many-body systems on relatively small machines - the Wigner kernel can represent the bottleneck of simulations of certain systems. Moreover, storing the kernel can be another issue as the amount of memory needed is cursed by the dimensionality of the system. In this work, we introduce a new technique which drastically reduces the computation time and memory requirement to simulate time-dependent quantum systems which is based on the use of an appropriately tailored neural network combined with the signed particle formalism. In particular, the suggested neural network is able to compute efficiently and reliably the Wigner kernel without any training as its entire set of weights and biases is specified by analytical formulas. As a consequence, the amount of memory for quantum simulations radically drops since the kernel does not need to be stored anymore as it is now computed by the neural network itself, only on the cells of the (discretized) phase-space which are occupied by particles. As its is clearly shown in the final part of this paper, not only this novel approach drastically reduces the computational time, it also remains accurate. The author believes this work opens the way towards effective design of quantum devices, with incredible practical implications.

Giant Impacts on Earth-Like Worlds

NASA Astrophysics Data System (ADS)

Kohler, Susanna

2016-05-01

Earth has experienced a large number of impacts, from the cratering events that may have caused mass extinctions to the enormous impact believed to have formed the Moon. A new study examines whether our planets impact history is typical for Earth-like worlds.N-Body ChallengesTimeline placing the authors simulations in context of the history of our solar system (click for a closer look). [Quintana et al. 2016]The final stages of terrestrial planet formation are thought to be dominated by giant impacts of bodies in the protoplanetary disk. During this stage, protoplanets smash into one another and accrete, greatly influencing the growth, composition, and habitability of the final planets.There are two major challenges when simulating this N-body planet formation. The first is fragmentation: since computational time scales as N^2, simulating lots of bodies that split into many more bodies is very computationally intensive. For this reason, fragmentation is usually ignored; simulations instead assume perfect accretion during collisions.Total number of bodies remaining within the authors simulations over time, with fragmentation included (grey) and ignored (red). Both simulations result in the same final number of bodies, but the ones that include fragmentation take more time to reach that final number. [Quintana et al. 2016]The second challengeis that many-body systems are chaotic, which means its necessary to do a large number of simulations to make statistical statements about outcomes.Adding FragmentationA team of scientists led by Elisa Quintana (NASA NPP Senior Fellow at the Ames Research Center) has recently pushed at these challenges by modeling inner-planet formation using a code that does include fragmentation. The team ran 140 simulations with and 140 without the effects of fragmentation using similar initial conditions to understand how including fragmentation affects the outcome.Quintana and collaborators then used the fragmentation-inclusive simulations to examine the collisional histories of Earth-like planets that form. Their goal is to understand if our solar systems formation and evolution is typical or unique.How Common Are Giant Impacts?Histogram of the total number of giant impacts received by the 164 Earth-like worlds produced in the authors fragmentation-inclusive simulations. [Quintana et al. 2016]The authors find that including fragmentation does not affect the final number of planets that are formed in the simulation (an average of 34 in each system, consistent with our solar systems terrestrial planet count). But when fragmentation is included, fewer collisions end in merger which results in typical accretion timescales roughly doubling. So the effects of fragmentation influence the collisional history of the system and the length of time needed for the final system to form.Examining the 164 Earth-analogs produced in the fragmentation-inclusive simulations, Quintana and collaborators find that impacts large enough to completely strip a planets atmosphere are rare; fewer than 1% of the Earth-like worlds experienced this.But giant impacts that are able to strip ~50% of an Earth-analogs atmosphere roughly the energy of the giant impact thought to have formed our Moon are more common. Almost all of the authors Earth-analogs experienced at least 1 giant impact of this size in the 2-Gyr simulation, and the average Earth-like world experienced ~3 such impacts.These results suggest that our planets impact history with the Moon-forming impact likely being the last giant impact Earth experienced is fairly typical for Earth-like worlds. The outcomes also indicate that smaller impacts that are still potentially life-threatening are much more common than bulk atmospheric removal. Higher-resolution simulations could be used to examine such smaller impacts.CitationElisa V. Quintana et al 2016 ApJ 821 126. doi:10.3847/0004-637X/821/2/126

A Secure and Verifiable Outsourced Access Control Scheme in Fog-Cloud Computing.

PubMed

Fan, Kai; Wang, Junxiong; Wang, Xin; Li, Hui; Yang, Yintang

2017-07-24

With the rapid development of big data and Internet of things (IOT), the number of networking devices and data volume are increasing dramatically. Fog computing, which extends cloud computing to the edge of the network can effectively solve the bottleneck problems of data transmission and data storage. However, security and privacy challenges are also arising in the fog-cloud computing environment. Ciphertext-policy attribute-based encryption (CP-ABE) can be adopted to realize data access control in fog-cloud computing systems. In this paper, we propose a verifiable outsourced multi-authority access control scheme, named VO-MAACS. In our construction, most encryption and decryption computations are outsourced to fog devices and the computation results can be verified by using our verification method. Meanwhile, to address the revocation issue, we design an efficient user and attribute revocation method for it. Finally, analysis and simulation results show that our scheme is both secure and highly efficient.

Application of supercomputers to computational aerodynamics

NASA Technical Reports Server (NTRS)

Peterson, V. L.

1984-01-01

Computers are playing an increasingly important role in the field of aerodynamics such that they now serve as a major complement to wind tunnels in aerospace research and development. Factors pacing advances in computational aerodynamics are identified, including the amount of computational power required to take the next major step in the discipline. Example results obtained from the successively refined forms of the governing equations are discussed, both in the context of levels of computer power required and the degree to which they either further the frontiers of research or apply to problems of practical importance. Finally, the Numerical Aerodynamic Simulation (NAS) Program - with its 1988 target of achieving a sustained computational rate of 1 billion floating point operations per second and operating with a memory of 240 million words - is discussed in terms of its goals and its projected effect on the future of computational aerodynamics.

Fluid Flow Investigations within a 37 Element CANDU Fuel Bundle Supported by Magnetic Resonance Velocimetry and Computational Fluid Dynamics

DOE PAGES

Piro, M.H.A; Wassermann, F.; Grundmann, S.; ...

2017-05-23

The current work presents experimental and computational investigations of fluid flow through a 37 element CANDU nuclear fuel bundle. Experiments based on Magnetic Resonance Velocimetry (MRV) permit three-dimensional, three-component fluid velocity measurements to be made within the bundle with sub-millimeter resolution that are non-intrusive, do not require tracer particles or optical access of the flow field. Computational fluid dynamic (CFD) simulations of the foregoing experiments were performed with the hydra-th code using implicit large eddy simulation, which were in good agreement with experimental measurements of the fluid velocity. Greater understanding has been gained in the evolution of geometry-induced inter-subchannel mixing,more » the local effects of obstructed debris on the local flow field, and various turbulent effects, such as recirculation, swirl and separation. These capabilities are not available with conventional experimental techniques or thermal-hydraulic codes. Finally, the overall goal of this work is to continue developing experimental and computational capabilities for further investigations that reliably support nuclear reactor performance and safety.« less

Computational materials chemistry for carbon capture using porous materials

NASA Astrophysics Data System (ADS)

Sharma, Abhishek; Huang, Runhong; Malani, Ateeque; Babarao, Ravichandar

2017-11-01

Control over carbon dioxide (CO2) release is extremely important to decrease its hazardous effects on the environment such as global warming, ocean acidification, etc. For CO2 capture and storage at industrial point sources, nanoporous materials offer an energetically viable and economically feasible approach compared to chemisorption in amines. There is a growing need to design and synthesize new nanoporous materials with enhanced capability for carbon capture. Computational materials chemistry offers tools to screen and design cost-effective materials for CO2 separation and storage, and it is less time consuming compared to trial and error experimental synthesis. It also provides a guide to synthesize new materials with better properties for real world applications. In this review, we briefly highlight the various carbon capture technologies and the need of computational materials design for carbon capture. This review discusses the commonly used computational chemistry-based simulation methods for structural characterization and prediction of thermodynamic properties of adsorbed gases in porous materials. Finally, simulation studies reported on various potential porous materials, such as zeolites, porous carbon, metal organic frameworks (MOFs) and covalent organic frameworks (COFs), for CO2 capture are discussed.

Final Report Collaborative Project. Improving the Representation of Coastal and Estuarine Processes in Earth System Models

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

Bryan, Frank; Dennis, John; MacCready, Parker

This project aimed to improve long term global climate simulations by resolving and enhancing the representation of the processes involved in the cycling of freshwater through estuaries and coastal regions. This was a collaborative multi-institution project consisting of physical oceanographers, climate model developers, and computational scientists. It specifically targeted the DOE objectives of advancing simulation and predictive capability of climate models through improvements in resolution and physical process representation. The main computational objectives were: 1. To develop computationally efficient, but physically based, parameterizations of estuary and continental shelf mixing processes for use in an Earth System Model (CESM). 2. Tomore » develop a two-way nested regional modeling framework in order to dynamically downscale the climate response of particular coastal ocean regions and to upscale the impact of the regional coastal processes to the global climate in an Earth System Model (CESM). 3. To develop computational infrastructure to enhance the efficiency of data transfer between specific sources and destinations, i.e., a point-to-point communication capability, (used in objective 1) within POP, the ocean component of CESM.« less

Fluid Flow Investigations within a 37 Element CANDU Fuel Bundle Supported by Magnetic Resonance Velocimetry and Computational Fluid Dynamics

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

Piro, M.H.A; Wassermann, F.; Grundmann, S.

The current work presents experimental and computational investigations of fluid flow through a 37 element CANDU nuclear fuel bundle. Experiments based on Magnetic Resonance Velocimetry (MRV) permit three-dimensional, three-component fluid velocity measurements to be made within the bundle with sub-millimeter resolution that are non-intrusive, do not require tracer particles or optical access of the flow field. Computational fluid dynamic (CFD) simulations of the foregoing experiments were performed with the hydra-th code using implicit large eddy simulation, which were in good agreement with experimental measurements of the fluid velocity. Greater understanding has been gained in the evolution of geometry-induced inter-subchannel mixing,more » the local effects of obstructed debris on the local flow field, and various turbulent effects, such as recirculation, swirl and separation. These capabilities are not available with conventional experimental techniques or thermal-hydraulic codes. Finally, the overall goal of this work is to continue developing experimental and computational capabilities for further investigations that reliably support nuclear reactor performance and safety.« less

A hybrid parallel architecture for electrostatic interactions in the simulation of dissipative particle dynamics

NASA Astrophysics Data System (ADS)

Yang, Sheng-Chun; Lu, Zhong-Yuan; Qian, Hu-Jun; Wang, Yong-Lei; Han, Jie-Ping

2017-11-01

In this work, we upgraded the electrostatic interaction method of CU-ENUF (Yang, et al., 2016) which first applied CUNFFT (nonequispaced Fourier transforms based on CUDA) to the reciprocal-space electrostatic computation and made the computation of electrostatic interaction done thoroughly in GPU. The upgraded edition of CU-ENUF runs concurrently in a hybrid parallel way that enables the computation parallelizing on multiple computer nodes firstly, then further on the installed GPU in each computer. By this parallel strategy, the size of simulation system will be never restricted to the throughput of a single CPU or GPU. The most critical technical problem is how to parallelize a CUNFFT in the parallel strategy, which is conquered effectively by deep-seated research of basic principles and some algorithm skills. Furthermore, the upgraded method is capable of computing electrostatic interactions for both the atomistic molecular dynamics (MD) and the dissipative particle dynamics (DPD). Finally, the benchmarks conducted for validation and performance indicate that the upgraded method is able to not only present a good precision when setting suitable parameters, but also give an efficient way to compute electrostatic interactions for huge simulation systems. Program Files doi:http://dx.doi.org/10.17632/zncf24fhpv.1 Licensing provisions: GNU General Public License 3 (GPL) Programming language: C, C++, and CUDA C Supplementary material: The program is designed for effective electrostatic interactions of large-scale simulation systems, which runs on particular computers equipped with NVIDIA GPUs. It has been tested on (a) single computer node with Intel(R) Core(TM) i7-3770@ 3.40 GHz (CPU) and GTX 980 Ti (GPU), and (b) MPI parallel computer nodes with the same configurations. Nature of problem: For molecular dynamics simulation, the electrostatic interaction is the most time-consuming computation because of its long-range feature and slow convergence in simulation space, which approximately take up most of the total simulation time. Although the parallel method CU-ENUF (Yang et al., 2016) based on GPU has achieved a qualitative leap compared with previous methods in electrostatic interactions computation, the computation capability is limited to the throughput capacity of a single GPU for super-scale simulation system. Therefore, we should look for an effective method to handle the calculation of electrostatic interactions efficiently for a simulation system with super-scale size. Solution method: We constructed a hybrid parallel architecture, in which CPU and GPU are combined to accelerate the electrostatic computation effectively. Firstly, the simulation system is divided into many subtasks via domain-decomposition method. Then MPI (Message Passing Interface) is used to implement the CPU-parallel computation with each computer node corresponding to a particular subtask, and furthermore each subtask in one computer node will be executed in GPU in parallel efficiently. In this hybrid parallel method, the most critical technical problem is how to parallelize a CUNFFT (nonequispaced fast Fourier transform based on CUDA) in the parallel strategy, which is conquered effectively by deep-seated research of basic principles and some algorithm skills. Restrictions: The HP-ENUF is mainly oriented to super-scale system simulations, in which the performance superiority is shown adequately. However, for a small simulation system containing less than 106 particles, the mode of multiple computer nodes has no apparent efficiency advantage or even lower efficiency due to the serious network delay among computer nodes, than the mode of single computer node. References: (1) S.-C. Yang, H.-J. Qian, Z.-Y. Lu, Appl. Comput. Harmon. Anal. 2016, http://dx.doi.org/10.1016/j.acha.2016.04.009. (2) S.-C. Yang, Y.-L. Wang, G.-S. Jiao, H.-J. Qian, Z.-Y. Lu, J. Comput. Chem. 37 (2016) 378. (3) S.-C. Yang, Y.-L. Zhu, H.-J. Qian, Z.-Y. Lu, Appl. Chem. Res. Chin. Univ., 2017, http://dx.doi.org/10.1007/s40242-016-6354-5. (4) Y.-L. Zhu, H. Liu, Z.-W. Li, H.-J. Qian, G. Milano, Z.-Y. Lu, J. Comput. Chem. 34 (2013) 2197.

[The use of open source software in graphic anatomic reconstructions and in biomechanic simulations].

PubMed

Ciobanu, O

2009-01-01

The objective of this study was to obtain three-dimensional (3D) images and to perform biomechanical simulations starting from DICOM images obtained by computed tomography (CT). Open source software were used to prepare digitized 2D images of tissue sections and to create 3D reconstruction from the segmented structures. Finally, 3D images were used in open source software in order to perform biomechanic simulations. This study demonstrates the applicability and feasibility of open source software developed in our days for the 3D reconstruction and biomechanic simulation. The use of open source software may improve the efficiency of investments in imaging technologies and in CAD/CAM technologies for implants and prosthesis fabrication which need expensive specialized software.

CARES/LIFE Software Commercialization

NASA Technical Reports Server (NTRS)

1995-01-01

The NASA Lewis Research Center has entered into a letter agreement with BIOSYM Technologies Inc. (now merged with Molecular Simulations Inc. (MSI)). Under this agreement, NASA will provide a developmental copy of the CARES/LIFE computer program to BIOSYM for evaluation. This computer code predicts the time-dependent reliability of a thermomechanically loaded component. BIOSYM will become familiar with CARES/LIFE, provide results of computations useful in validating the code, evaluate it for potential commercialization, and submit suggestions for improvements or extensions to the code or its documentation. If BIOSYM/Molecular Simulations reaches a favorable evaluation of CARES/LIFE, NASA will enter into negotiations for a cooperative agreement with BIOSYM/Molecular Simulations to further develop the code--adding features such as a user-friendly interface and other improvements. This agreement would give BIOSYM intellectual property rights in the modified codes, which they could protect and then commercialize. NASA would provide BIOSYM with the NASA-developed source codes and would agree to cooperate with BIOSYM in further developing the code. In return, NASA would receive certain use rights in the modified CARES/LIFE program. Presently BIOSYM Technologies Inc. has been involved with integration issues concerning its merger with Molecular Simulations Inc., since both companies used to compete in the computational chemistry market, and to some degree, in the materials market. Consequently, evaluation of the CARES/LIFE software is on hold for a month or two while the merger is finalized. Their interest in CARES continues, however, and they expect to get back to the evaluation by early November 1995.

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.

What have we learned from the German consortium project STORM aiming at high-resolution climate simulations?

NASA Astrophysics Data System (ADS)

von Storch, Jin-Song

2014-05-01

The German consortium STORM was built to explore high-resolution climate simulations using the high-performance computer stored at the German Climate Computer Center (DKRZ). One of the primary goals is to quantify the effect of unresolved (and parametrized) processes on climate sensitivity. We use ECHAM6/MPIOM, the coupled atmosphere-ocean model developed at the Max-Planck Institute for Meteorology. The resolution is T255L95 for the atmosphere and 1/10 degree and 80 vertical levels for the ocean. We discuss results of stand-alone runs, i.e. the ocean-only simulation driven by the NCEP/NCAR renalaysis and the atmosphere-only AMIP-type of simulation. Increasing resolution leads to a redistribution of biases, even though some improvements, both in the atmosphere and in the ocean, can clearly be attributed to the increase in resolution. We represent also new insights on ocean meso-scale eddies, in particular their effects on the ocean's energetics. Finally, we discuss the status and problems of the coupled high-resolution runs.

Extension of a coarse grained particle method to simulate heat transfer in fluidized beds

DOE PAGES

Lu, Liqiang; Morris, Aaron; Li, Tingwen; ...

2017-04-18

The heat transfer in a gas-solids fluidized bed is simulated with computational fluid dynamic-discrete element method (CFD-DEM) and coarse grained particle method (CGPM). In CGPM fewer numerical particles and their collisions are tracked by lumping several real particles into a computational parcel. Here, the assumption is that the real particles inside a coarse grained particle (CGP) are made from same species and share identical physical properties including density, diameter and temperature. The parcel-fluid convection term in CGPM is calculated using the same method as in DEM. For all other heat transfer mechanisms, we derive in this study mathematical expressions thatmore » relate the new heat transfer terms for CGPM to those traditionally derived in DEM. This newly derived CGPM model is verified and validated by comparing the results with CFD-DEM simulation results and experiment data. The numerical results compare well with experimental data for both hydrodynamics and temperature profiles. Finally, the proposed CGPM model can be used for fast and accurate simulations of heat transfer in large scale gas-solids fluidized beds.« less

Extension of a coarse grained particle method to simulate heat transfer in fluidized beds

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

Lu, Liqiang; Morris, Aaron; Li, Tingwen

The heat transfer in a gas-solids fluidized bed is simulated with computational fluid dynamic-discrete element method (CFD-DEM) and coarse grained particle method (CGPM). In CGPM fewer numerical particles and their collisions are tracked by lumping several real particles into a computational parcel. Here, the assumption is that the real particles inside a coarse grained particle (CGP) are made from same species and share identical physical properties including density, diameter and temperature. The parcel-fluid convection term in CGPM is calculated using the same method as in DEM. For all other heat transfer mechanisms, we derive in this study mathematical expressions thatmore » relate the new heat transfer terms for CGPM to those traditionally derived in DEM. This newly derived CGPM model is verified and validated by comparing the results with CFD-DEM simulation results and experiment data. The numerical results compare well with experimental data for both hydrodynamics and temperature profiles. Finally, the proposed CGPM model can be used for fast and accurate simulations of heat transfer in large scale gas-solids fluidized beds.« less

Simulated worlds, physical eschatology, the finite nature hypothesis and the final anthropic principle

NASA Astrophysics Data System (ADS)

Prince, N. H. E.

2005-10-01

Meaning and purpose can be given to life, consciousness, the laws of physics, etc. If one assumes that the Universe is endowed with some form of (strong) anthropic principle. In particular, the final anthropic principle (FAP) of Barrow and Tipler postulates that intelligent life will continue in the Universe until the far future when the computational power of descendent civilizations will be sufficient to run simulations of enormous scale and power. Tipler has claimed that it will be possible to create simulations with rendered environments and inhabitants, i.e. intelligent software constructs, which are effectively ‘people’. Proponents of this FAP claim that if both substrate independence and the pattern identity postulate hold, then these simulations would be able to contain reanimated individuals that once lived. These claims have been heavily criticized but the growing study of physical eschatology, initiated by Freeman Dyson in a seminal work, and the developments in computational theory have made some progress in showing that simulations containing intelligent information processing software constructs, which may be conscious, are not only feasible but may be a reality within the next few centuries. In this work, arguments and conservative calculations are given which concur with these latter more minimal claims. FAP-type simulations inevitably rely on cosmology type, but current observations would seem to rule appropriate models out. However, it is argued that dark energy, described in the recent forms of ‘quintessence’ cosmological models may show the current conclusions from observations to be too presumptive. In this paper some relevant physical and cosmological aspects are reviewed in the light of the recent propositions regarding the plausibility of certain simulations given by Bostrom, and the longer held postulate of finite nature due to Fredkin which has grown in credibility, following advances in quantum mechanics and the computational theory of cellular automata. This latter postulate supports the conclusions of Bostrom, which, under certain plausible assumptions, can imply that our Universe is itself already a simulated entity. It is demonstrated in this paper how atemporal memory connections could make efficient ancestor simulations possible, solving many of the objections faced by the FAP of Barrow and Tipler. Also, if finite nature is true then it can offer a similar vindication to this FAP. Indeed the conclusions of this postulate can be realized more easily, but only if the existence of life within the simulation/Universe is not merely incidental to the (currently unknown) purpose for which it was generated to fulfil.

Understanding the Kinetics of Protein-Nanoparticle Corona Formation.

PubMed

Vilanova, Oriol; Mittag, Judith J; Kelly, Philip M; Milani, Silvia; Dawson, Kenneth A; Rädler, Joachim O; Franzese, Giancarlo

2016-12-27

When a pristine nanoparticle (NP) encounters a biological fluid, biomolecules spontaneously form adsorption layers around the NP, called "protein corona". The corona composition depends on the time-dependent environmental conditions and determines the NP's fate within living organisms. Understanding how the corona evolves is fundamental in nanotoxicology as well as medical applications. However, the process of corona formation is challenging due to the large number of molecules involved and to the large span of relevant time scales ranging from 100 μs, hard to probe in experiments, to hours, out of reach of all-atoms simulations. Here we combine experiments, simulations, and theory to study (i) the corona kinetics (over 10 -3 -10 3 s) and (ii) its final composition for silica NPs in a model plasma made of three blood proteins (human serum albumin, transferrin, and fibrinogen). When computer simulations are calibrated by experimental protein-NP binding affinities measured in single-protein solutions, the theoretical model correctly reproduces competitive protein replacement as proven by independent experiments. When we change the order of administration of the three proteins, we observe a memory effect in the final corona composition that we can explain within our model. Our combined experimental and computational approach is a step toward the development of systematic prediction and control of protein-NP corona composition based on a hierarchy of equilibrium protein binding constants.

A review of flight simulation techniques

NASA Astrophysics Data System (ADS)

Baarspul, Max

After a brief historical review of the evolution of flight simulation techniques, this paper first deals with the main areas of flight simulator applications. Next, it describes the main components of a piloted flight simulator. Because of the presence of the pilot-in-the-loop, the digital computer driving the simulator must solve the aircraft equations of motion in ‘real-time’. Solutions to meet the high required computer power of todays modern flight simulator are elaborated. The physical similarity between aircraft and simulator in cockpit layout, flight instruments, flying controls etc., is discussed, based on the equipment and environmental cue fidelity required for training and research simulators. Visual systems play an increasingly important role in piloted flight simulation. The visual systems now available and most widely used are described, where image generators and display devices will be distinguished. The characteristics of out-of-the-window visual simulation systems pertaining to the perceptual capabilities of human vision are discussed. Faithful reproduction of aircraft motion requires large travel, velocity and acceleration capabilities of the motion system. Different types and applications of motion systems in e.g. airline training and research are described. The principles of motion cue generation, based on the characteristics of the non-visual human motion sensors, are described. The complete motion system, consisting of the hardware and the motion drive software, is discussed. The principles of mathematical modelling of the aerodynamic, flight control, propulsion, landing gear and environmental characteristics of the aircraft are reviewed. An example of the identification of an aircraft mathematical model, based on flight and taxi tests, is presented. Finally, the paper deals with the hardware and software integration of the flight simulator components and the testing and acceptance of the complete flight simulator. Examples of the so-called ‘Computer Generated Checkout’ and ‘Proof of Match’ are presented. The concluding remarks briefly summarize the status of flight simulator technology and consider possibilities for future research.

Space Object Collision Probability via Monte Carlo on the Graphics Processing Unit

NASA Astrophysics Data System (ADS)

Vittaldev, Vivek; Russell, Ryan P.

2017-09-01

Fast and accurate collision probability computations are essential for protecting space assets. Monte Carlo (MC) simulation is the most accurate but computationally intensive method. A Graphics Processing Unit (GPU) is used to parallelize the computation and reduce the overall runtime. Using MC techniques to compute the collision probability is common in literature as the benchmark. An optimized implementation on the GPU, however, is a challenging problem and is the main focus of the current work. The MC simulation takes samples from the uncertainty distributions of the Resident Space Objects (RSOs) at any time during a time window of interest and outputs the separations at closest approach. Therefore, any uncertainty propagation method may be used and the collision probability is automatically computed as a function of RSO collision radii. Integration using a fixed time step and a quartic interpolation after every Runge Kutta step ensures that no close approaches are missed. Two orders of magnitude speedups over a serial CPU implementation are shown, and speedups improve moderately with higher fidelity dynamics. The tool makes the MC approach tractable on a single workstation, and can be used as a final product, or for verifying surrogate and analytical collision probability methods.

Transition to turbulence in plane channel flows

NASA Technical Reports Server (NTRS)

Biringen, S.

1984-01-01

Results obtained from a numerical simulation of the final stages of transition to turbulence in plane channel flow are described. Three dimensional, incompressible Navier-Stokes equations are numerically integrated to obtain the time evolution of two and three dimensional finite amplitude disturbances. Computations are performed on CYBER-203 vector processor for a 32x51x32 grid. Results are presented for no-slip boundary conditions at the solid walls as well as for periodic suction blowing to simulate active control of transition by mass transfer. Solutions indicate that the method is capable of simulating the complex character of vorticity dynamics during the various stages of transition and final breakdown. In particular, evidence points to the formation of a lambda-shape vortex and the subsequent system of horseshoe vortices inclined to the main flow direction as the main elements of transition. Calculations involving periodic suction-blowing indicate that interference with a wave of suitable phase and amplitude reduces the disturbance growth rates.

Reactive collisions for NO(2Π) + N(4S) at temperatures relevant to the hypersonic flight regime.

PubMed

Denis-Alpizar, Otoniel; Bemish, Raymond J; Meuwly, Markus

2017-01-18

The NO(X 2 Π) + N( 4 S) reaction which occurs entirely in the triplet manifold of N 2 O is investigated using quasiclassical trajectories and quantum simulations. Fully-dimensional potential energy surfaces for the 3 A' and 3 A'' states are computed at the MRCI+Q level of theory and are represented using a reproducing kernel Hilbert space. The N-exchange and N 2 -formation channels are followed by using the multi-state adiabatic reactive molecular dynamics method. Up to 5000 K these reactions occur predominantly on the N 2 O 3 A'' surface. However, for higher temperatures the contributions of the 3 A' and 3 A'' states are comparable and the final state distributions are far from thermal equilibrium. From the trajectory simulations a new set of thermal rate coefficients of up to 20 000 K is determined. Comparison of the quasiclassical trajectory and quantum simulations shows that a classical description is a good approximation as determined from the final state analysis.

Enhanced teaching and student learning through a simulator-based course in chemical unit operations design

NASA Astrophysics Data System (ADS)

Ghasem, Nayef

2016-07-01

This paper illustrates a teaching technique used in computer applications in chemical engineering employed for designing various unit operation processes, where the students learn about unit operations by designing them. The aim of the course is not to teach design, but rather to teach the fundamentals and the function of unit operation processes through simulators. A case study presenting the teaching method was evaluated using student surveys and faculty assessments, which were designed to measure the quality and effectiveness of the teaching method. The results of the questionnaire conclusively demonstrate that this method is an extremely efficient way of teaching a simulator-based course. In addition to that, this teaching method can easily be generalised and used in other courses. A student's final mark is determined by a combination of in-class assessments conducted based on cooperative and peer learning, progress tests and a final exam. Results revealed that peer learning can improve the overall quality of student learning and enhance student understanding.

Analysis of real-time numerical integration methods applied to dynamic clamp experiments.

PubMed

Butera, Robert J; McCarthy, Maeve L

2004-12-01

Real-time systems are frequently used as an experimental tool, whereby simulated models interact in real time with neurophysiological experiments. The most demanding of these techniques is known as the dynamic clamp, where simulated ion channel conductances are artificially injected into a neuron via intracellular electrodes for measurement and stimulation. Methodologies for implementing the numerical integration of the gating variables in real time typically employ first-order numerical methods, either Euler or exponential Euler (EE). EE is often used for rapidly integrating ion channel gating variables. We find via simulation studies that for small time steps, both methods are comparable, but at larger time steps, EE performs worse than Euler. We derive error bounds for both methods, and find that the error can be characterized in terms of two ratios: time step over time constant, and voltage measurement error over the slope factor of the steady-state activation curve of the voltage-dependent gating variable. These ratios reliably bound the simulation error and yield results consistent with the simulation analysis. Our bounds quantitatively illustrate how measurement error restricts the accuracy that can be obtained by using smaller step sizes. Finally, we demonstrate that Euler can be computed with identical computational efficiency as EE.

Influence of model order reduction methods on dynamical-optical simulations

NASA Astrophysics Data System (ADS)

Störkle, Johannes; Eberhard, Peter

2017-04-01

In this work, the influence of model order reduction (MOR) methods on optical aberrations is analyzed within a dynamical-optical simulation of a high precision optomechanical system. Therefore, an integrated modeling process and new methods have to be introduced for the computation and investigation of the overall dynamical-optical behavior. For instance, this optical system can be a telescope optic or a lithographic objective. In order to derive a simplified mechanical model for transient time simulations with low computational cost, the method of elastic multibody systems in combination with MOR methods can be used. For this, software tools and interfaces are defined and created. Furthermore, mechanical and optical simulation models are derived and implemented. With these, on the one hand, the mechanical sensitivity can be investigated for arbitrary external excitations and on the other hand, the related optical behavior can be predicted. In order to clarify these methods, academic examples are chosen and the influences of the MOR methods and simulation strategies are analyzed. Finally, the systems are investigated with respect to the mechanical-optical frequency responses, and in conclusion, some recommendations for the application of reduction methods are given.

Simulation of short period Lg, expansion of three-dimensional source simulation capabilities and simulation of near-field ground motion from the 1971 San Fernando, California, earthquake. Final report 1 Oct 79-30 Nov 80

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

Bache, T.C.; Swanger, H.J.; Shkoller, B.

1981-07-01

This report summarizes three efforts performed during the past fiscal year. The first these efforts is a study of the theoretical behavior of the regional seismic phase Lg in various tectonic provinces. Synthetic seismograms are used to determine the sensitivity of Lg to source and medium properties. The primary issues addressed concern the relationship of regional Lg characteristics to the crustal attenuation properties, the comparison of the Lg in many crustal structures and the source depth dependence of Lg. The second effort described is an expansion of hte capabilities of the three-dimensional finite difference code TRES. The present capabilities aremore » outlined with comparisons of the performance of the code on three computer systems. The last effort described is the development of an algorithm for simulation of the near-field ground motions from the 1971 San Fernando, California, earthquake. A computer code implementing this algorithm has been provided to the Mission Research Corporation foe simulation of the acoustic disturbances from such an earthquake.« less

The effect of interference on delta modulation encoded video signals

NASA Technical Reports Server (NTRS)

Schilling, D. L.

1979-01-01

The results of a study on the use of the delta modulator as a digital encoder of television signals are presented. The computer simulation was studied of different delta modulators in order to find a satisfactory delta modulator. After finding a suitable delta modulator algorithm via computer simulation, the results are analyzed and then implemented in hardware to study the ability to encode real time motion pictures from an NTSC format television camera. The effects were investigated of channel errors on the delta modulated video signal and several error correction algorithms were tested via computer simulation. A very high speed delta modulator was built (out of ECL logic), incorporating the most promising of the correction schemes, so that it could be tested on real time motion pictures. The final area of investigation concerned itself with finding delta modulators which could achieve significant bandwidth reduction without regard to complexity or speed. The first such scheme to be investigated was a real time frame to frame encoding scheme which required the assembly of fourteen, 131,000 bit long shift registers as well as a high speed delta modulator. The other schemes involved two dimensional delta modulator algorithms.

Multifidelity-CMA: a multifidelity approach for efficient personalisation of 3D cardiac electromechanical models.

PubMed

Molléro, Roch; Pennec, Xavier; Delingette, Hervé; Garny, Alan; Ayache, Nicholas; Sermesant, Maxime

2018-02-01

Personalised computational models of the heart are of increasing interest for clinical applications due to their discriminative and predictive abilities. However, the simulation of a single heartbeat with a 3D cardiac electromechanical model can be long and computationally expensive, which makes some practical applications, such as the estimation of model parameters from clinical data (the personalisation), very slow. Here we introduce an original multifidelity approach between a 3D cardiac model and a simplified "0D" version of this model, which enables to get reliable (and extremely fast) approximations of the global behaviour of the 3D model using 0D simulations. We then use this multifidelity approximation to speed-up an efficient parameter estimation algorithm, leading to a fast and computationally efficient personalisation method of the 3D model. In particular, we show results on a cohort of 121 different heart geometries and measurements. Finally, an exploitable code of the 0D model with scripts to perform parameter estimation will be released to the community.

Computational materials design of crystalline solids.

PubMed

Butler, Keith T; Frost, Jarvist M; Skelton, Jonathan M; Svane, Katrine L; Walsh, Aron

2016-11-07

The modelling of materials properties and processes from first principles is becoming sufficiently accurate as to facilitate the design and testing of new systems in silico. Computational materials science is both valuable and increasingly necessary for developing novel functional materials and composites that meet the requirements of next-generation technology. A range of simulation techniques are being developed and applied to problems related to materials for energy generation, storage and conversion including solar cells, nuclear reactors, batteries, fuel cells, and catalytic systems. Such techniques may combine crystal-structure prediction (global optimisation), data mining (materials informatics) and high-throughput screening with elements of machine learning. We explore the development process associated with computational materials design, from setting the requirements and descriptors to the development and testing of new materials. As a case study, we critically review progress in the fields of thermoelectrics and photovoltaics, including the simulation of lattice thermal conductivity and the search for Pb-free hybrid halide perovskites. Finally, a number of universal chemical-design principles are advanced.

Pc as Physics Computer for Lhc ?

NASA Astrophysics Data System (ADS)

Jarp, Sverre; Simmins, Antony; Tang, Hong; Yaari, R.

In the last five years, we have seen RISC workstations take over the computing scene that was once controlled by mainframes and supercomputers. In this paper we will argue that the same phenomenon might happen again. A project, active since March this year in the Physics Data Processing group, of CERN's CN division is described where ordinary desktop PCs running Windows (NT and 3.11) have been used for creating an environment for running large LHC batch jobs (initially the DICE simulation job of Atlas). The problems encountered in porting both the CERN library and the specific Atlas codes are described together with some encouraging benchmark results when comparing to existing RISC workstations in use by the Atlas collaboration. The issues of establishing the batch environment (Batch monitor, staging software, etc.) are also covered. Finally a quick extrapolation of commodity computing power available in the future is touched upon to indicate what kind of cost envelope could be sufficient for the simulation farms required by the LHC experiments.

Results of solar electric thrust vector control system design, development and tests

NASA Technical Reports Server (NTRS)

Fleischer, G. E.

1973-01-01

Efforts to develop and test a thrust vector control system TVCS for a solar-energy-powered ion engine array are described. The results of solar electric propulsion system technology (SEPST) III real-time tests of present versions of TVCS hardware in combination with computer-simulated attitude dynamics of a solar electric multi-mission spacecraft (SEMMS) Phase A-type spacecraft configuration are summarized. Work on an improved solar electric TVCS, based on the use of a state estimator, is described. SEPST III tests of TVCS hardware have generally proved successful and dynamic response of the system is close to predictions. It appears that, if TVCS electronic hardware can be effectively replaced by control computer software, a significant advantage in control capability and flexibility can be gained in future developmental testing, with practical implications for flight systems as well. Finally, it is concluded from computer simulations that TVCS stabilization using rate estimation promises a substantial performance improvement over the present design.

Multi-Dielectric Brownian Dynamics and Design-Space-Exploration Studies of Permeation in Ion Channels.

PubMed

Siksik, May; Krishnamurthy, Vikram

2017-09-01

This paper proposes a multi-dielectric Brownian dynamics simulation framework for design-space-exploration (DSE) studies of ion-channel permeation. The goal of such DSE studies is to estimate the channel modeling-parameters that minimize the mean-squared error between the simulated and expected "permeation characteristics." To address this computational challenge, we use a methodology based on statistical inference that utilizes the knowledge of channel structure to prune the design space. We demonstrate the proposed framework and DSE methodology using a case study based on the KcsA ion channel, in which the design space is successfully reduced from a 6-D space to a 2-D space. Our results show that the channel dielectric map computed using the framework matches with that computed directly using molecular dynamics with an error of 7%. Finally, the scalability and resolution of the model used are explored, and it is shown that the memory requirements needed for DSE remain constant as the number of parameters (degree of heterogeneity) increases.

Turbulence modeling for Francis turbine water passages simulation

NASA Astrophysics Data System (ADS)

Maruzewski, P.; Hayashi, H.; Munch, C.; Yamaishi, K.; Hashii, T.; Mombelli, H. P.; Sugow, Y.; Avellan, F.

2010-08-01

The applications of Computational Fluid Dynamics, CFD, to hydraulic machines life require the ability to handle turbulent flows and to take into account the effects of turbulence on the mean flow. Nowadays, Direct Numerical Simulation, DNS, is still not a good candidate for hydraulic machines simulations due to an expensive computational time consuming. Large Eddy Simulation, LES, even, is of the same category of DNS, could be an alternative whereby only the small scale turbulent fluctuations are modeled and the larger scale fluctuations are computed directly. Nevertheless, the Reynolds-Averaged Navier-Stokes, RANS, model have become the widespread standard base for numerous hydraulic machine design procedures. However, for many applications involving wall-bounded flows and attached boundary layers, various hybrid combinations of LES and RANS are being considered, such as Detached Eddy Simulation, DES, whereby the RANS approximation is kept in the regions where the boundary layers are attached to the solid walls. Furthermore, the accuracy of CFD simulations is highly dependent on the grid quality, in terms of grid uniformity in complex configurations. Moreover any successful structured and unstructured CFD codes have to offer a wide range to the variety of classic RANS model to hybrid complex model. The aim of this study is to compare the behavior of turbulent simulations for both structured and unstructured grids topology with two different CFD codes which used the same Francis turbine. Hence, the study is intended to outline the encountered discrepancy for predicting the wake of turbine blades by using either the standard k-epsilon model, or the standard k-epsilon model or the SST shear stress model in a steady CFD simulation. Finally, comparisons are made with experimental data from the EPFL Laboratory for Hydraulic Machines reduced scale model measurements.

Simulating the cold dark matter-neutrino dipole with TianNu

DOE PAGES

Inman, Derek; Yu, Hao-Ran; Zhu, Hong-Ming; ...

2017-04-20

Measurements of neutrino mass in cosmological observations rely on two-point statistics that are hindered by significant degeneracies with the optical depth and galaxy bias. The relative velocity effect between cold dark matter and neutrinos induces a large scale dipole in the matter density field and may be able to provide orthogonal constraints to standard techniques. In this paper, we numerically investigate this dipole in the TianNu simulation, which contains cold dark matter and 50 meV neutrinos. We first compute the dipole using a new linear response technique where we treat the displacement caused by the relative velocity as a phasemore » in Fourier space and then integrate the matter power spectrum over redshift. Then, we compute the dipole numerically in real space using the simulation density and velocity fields. We find excellent agreement between the linear response and N-body methods. Finally, utilizing the dipole as an observational tool requires two tracers of the matter distribution that are differently biased with respect to the neutrino density.« less

An approach for drag correction based on the local heterogeneity for gas-solid flows

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

Li, Tingwen; Wang, Limin; Rogers, William

2016-09-22

The drag models typically used for gas-solids interaction are mainly developed based on homogeneous systems of flow passing fixed particle assembly. It has been shown that the heterogeneous structures, i.e., clusters and bubbles in fluidized beds, need to be resolved to account for their effect in the numerical simulations. Since the heterogeneity is essentially captured through the local concentration gradient in the computational cells, this study proposes a simple approach to account for the non-uniformity of solids spatial distribution inside a computational cell and its effect on the interaction between gas and solid phases. Finally, to validate this approach, themore » predicted drag coefficient has been compared to the results from direct numerical simulations. In addition, the need to account for this type of heterogeneity is discussed for a periodic riser flow simulation with highly resolved numerical grids and the impact of the proposed correction for drag is demonstrated.« less

Numerical method for predicting flow characteristics and performance of nonaxisymmetric nozzles. Part 2: Applications

NASA Technical Reports Server (NTRS)

Thomas, P. D.

1980-01-01

A computer implemented numerical method for predicting the flow in and about an isolated three dimensional jet exhaust nozzle is summarized. The approach is based on an implicit numerical method to solve the unsteady Navier-Stokes equations in a boundary conforming curvilinear coordinate system. Recent improvements to the original numerical algorithm are summarized. Equations are given for evaluating nozzle thrust and discharge coefficient in terms of computed flowfield data. The final formulation of models that are used to simulate flow turbulence effect is presented. Results are presented from numerical experiments to explore the effect of various quantities on the rate of convergence to steady state and on the final flowfield solution. Detailed flowfield predictions for several two and three dimensional nozzle configurations are presented and compared with wind tunnel experimental data.

Simulation based planning of surgical interventions in pediatric cardiology

NASA Astrophysics Data System (ADS)

Marsden, Alison L.

2013-10-01

Hemodynamics plays an essential role in the progression and treatment of cardiovascular disease. However, while medical imaging provides increasingly detailed anatomical information, clinicians often have limited access to hemodynamic data that may be crucial to patient risk assessment and treatment planning. Computational simulations can now provide detailed hemodynamic data to augment clinical knowledge in both adult and pediatric applications. There is a particular need for simulation tools in pediatric cardiology, due to the wide variation in anatomy and physiology in congenital heart disease patients, necessitating individualized treatment plans. Despite great strides in medical imaging, enabling extraction of flow information from magnetic resonance and ultrasound imaging, simulations offer predictive capabilities that imaging alone cannot provide. Patient specific simulations can be used for in silico testing of new surgical designs, treatment planning, device testing, and patient risk stratification. Furthermore, simulations can be performed at no direct risk to the patient. In this paper, we outline the current state of the art in methods for cardiovascular blood flow simulation and virtual surgery. We then step through pressing challenges in the field, including multiscale modeling, boundary condition selection, optimization, and uncertainty quantification. Finally, we summarize simulation results of two representative examples from pediatric cardiology: single ventricle physiology, and coronary aneurysms caused by Kawasaki disease. These examples illustrate the potential impact of computational modeling tools in the clinical setting.

Planning Under Uncertainty: Methods and Applications

DTIC Science & Technology

2010-06-09

begun research into fundamental algorithms for optimization and re?optimization of continuous optimization problems (such as linear and quadratic... algorithm yields a 14.3% improvement over the original design while saving 68.2 % of the simulation evaluations compared to standard sample-path...They provide tools for building and justifying computational algorithms for such problems. Year. 2010 Month: 03 Final Research under this grant

Optimum Design of Forging Process Parameters and Preform Shape under Uncertainties

NASA Astrophysics Data System (ADS)

Repalle, Jalaja; Grandhi, Ramana V.

2004-06-01

Forging is a highly complex non-linear process that is vulnerable to various uncertainties, such as variations in billet geometry, die temperature, material properties, workpiece and forging equipment positional errors and process parameters. A combination of these uncertainties could induce heavy manufacturing losses through premature die failure, final part geometric distortion and production risk. Identifying the sources of uncertainties, quantifying and controlling them will reduce risk in the manufacturing environment, which will minimize the overall cost of production. In this paper, various uncertainties that affect forging tool life and preform design are identified, and their cumulative effect on the forging process is evaluated. Since the forging process simulation is computationally intensive, the response surface approach is used to reduce time by establishing a relationship between the system performance and the critical process design parameters. Variability in system performance due to randomness in the parameters is computed by applying Monte Carlo Simulations (MCS) on generated Response Surface Models (RSM). Finally, a Robust Methodology is developed to optimize forging process parameters and preform shape. The developed method is demonstrated by applying it to an axisymmetric H-cross section disk forging to improve the product quality and robustness.

The LHCb software and computing upgrade for Run 3: opportunities and challenges

NASA Astrophysics Data System (ADS)

Bozzi, C.; Roiser, S.; LHCb Collaboration

2017-10-01

The LHCb detector will be upgraded for the LHC Run 3 and will be readout at 30 MHz, corresponding to the full inelastic collision rate, with major implications on the full software trigger and offline computing. If the current computing model and software framework are kept, the data storage capacity and computing power required to process data at this rate, and to generate and reconstruct equivalent samples of simulated events, will exceed the current capacity by at least one order of magnitude. A redesign of the software framework, including scheduling, the event model, the detector description and the conditions database, is needed to fully exploit the computing power of multi-, many-core architectures, and coprocessors. Data processing and the analysis model will also change towards an early streaming of different data types, in order to limit storage resources, with further implications for the data analysis workflows. Fast simulation options will allow to obtain a reasonable parameterization of the detector response in considerably less computing time. Finally, the upgrade of LHCb will be a good opportunity to review and implement changes in the domains of software design, test and review, and analysis workflow and preservation. In this contribution, activities and recent results in all the above areas are presented.

A Unique Computational Algorithm to Simulate Probabilistic Multi-Factor Interaction Model Complex Material Point Behavior

NASA Technical Reports Server (NTRS)

Chamis, Christos C.; Abumeri, Galib H.

2010-01-01

The Multi-Factor Interaction Model (MFIM) is used to evaluate the divot weight (foam weight ejected) from the launch external tanks. The multi-factor has sufficient degrees of freedom to evaluate a large number of factors that may contribute to the divot ejection. It also accommodates all interactions by its product form. Each factor has an exponent that satisfies only two points--the initial and final points. The exponent describes a monotonic path from the initial condition to the final. The exponent values are selected so that the described path makes sense in the absence of experimental data. In the present investigation, the data used was obtained by testing simulated specimens in launching conditions. Results show that the MFIM is an effective method of describing the divot weight ejected under the conditions investigated.

AGREEMENT AND COVERAGE OF INDICATORS OF RESPONSE TO INTERVENTION: A MULTI-METHOD COMPARISON AND SIMULATION

PubMed Central

Fletcher, Jack M.; Stuebing, Karla K.; Barth, Amy E.; Miciak, Jeremy; Francis, David J.; Denton, Carolyn A.

2013-01-01

Purpose Agreement across methods for identifying students as inadequate responders or as learning disabled is often poor. We report (1) an empirical examination of final status (post-intervention benchmarks) and dual-discrepancy growth methods based on growth during the intervention and final status for assessing response to intervention; and (2) a statistical simulation of psychometric issues that may explain low agreement. Methods After a Tier 2 intervention, final status benchmark criteria were used to identify 104 inadequate and 85 adequate responders to intervention, with comparisons of agreement and coverage for these methods and a dual-discrepancy method. Factors affecting agreement were investigated using computer simulation to manipulate reliability, the intercorrelation between measures, cut points, normative samples, and sample size. Results Identification of inadequate responders based on individual measures showed that single measures tended not to identify many members of the pool of 104 inadequate responders. Poor to fair levels of agreement for identifying inadequate responders were apparent between pairs of measures In the simulation, comparisons across two simulated measures generated indices of agreement (kappa) that were generally low because of multiple psychometric issues inherent in any test. Conclusions Expecting excellent agreement between two correlated tests with even small amounts of unreliability may not be realistic. Assessing outcomes based on multiple measures, such as level of CBM performance and short norm-referenced assessments of fluency may improve the reliability of diagnostic decisions. PMID:25364090

The VLT Interferometer and its AMBER Instrument: Simulations of Interferometric Imaging in the Wide-Field Mode

NASA Astrophysics Data System (ADS)

Blöcker, T.; Hofmann, K.-H.; Przygodda, F.; Weigelt, G.

We present computer simulations of interferometric imaging with the VLT interferometer and the AMBER instrument. These simulations include both the astrophysical modelling of a stellar object by radiative transfer calculations and the simulation of light propagation from the object to the detector (through atmosphere, telescopes, and the AMBER instrument), simulation of photon noise and detector read-out noise, and finally data processing of the interferograms. The results show the dependence of the visibility error bars on the following observational parameters: different seeing during the observation of object and reference star (Fried parameters r0,object and r0,ref. ranging between 0.9 m and 1.2 m), different residual tip-tilt error (δtt,object and δtt,ref. ranging between 0.1% and 20% of the Airy disk diameter), and object brightness (Kobject=3.5 mag to 13 mag, Kref.=3.5 mag). Exemplarily, we focus on stars in late stages of stellar evolution and study one of its key objects, the dusty supergiant IRC +10 420 that is rapidly evolving on human timescales. We show computer simulations of VLT interferometry of IRC +10 420 with two ATs (wide-field mode, i.e. without fiber optics spatial filters) and discuss whether the visibility accuracy is sufficient to distinguish between different theoretical model predictions.

Application research of computational mass-transfer differential equation in MBR concentration field simulation.

PubMed

Li, Chunqing; Tie, Xiaobo; Liang, Kai; Ji, Chanjuan

2016-01-01

After conducting the intensive research on the distribution of fluid's velocity and biochemical reactions in the membrane bioreactor (MBR), this paper introduces the use of the mass-transfer differential equation to simulate the distribution of the chemical oxygen demand (COD) concentration in MBR membrane pool. The solutions are as follows: first, use computational fluid dynamics to establish a flow control equation model of the fluid in MBR membrane pool; second, calculate this model by adopting direct numerical simulation to get the velocity field of the fluid in membrane pool; third, combine the data of velocity field to establish mass-transfer differential equation model for the concentration field in MBR membrane pool, and use Seidel iteration method to solve the equation model; last but not least, substitute the real factory data into the velocity and concentration field model to calculate simulation results, and use visualization software Tecplot to display the results. Finally by analyzing the nephogram of COD concentration distribution, it can be found that the simulation result conforms the distribution rule of the COD's concentration in real membrane pool, and the mass-transfer phenomenon can be affected by the velocity field of the fluid in membrane pool. The simulation results of this paper have certain reference value for the design optimization of the real MBR system.

Secure Encapsulation and Publication of Biological Services in the Cloud Computing Environment

PubMed Central

Zhang, Weizhe; Wang, Xuehui; Lu, Bo; Kim, Tai-hoon

2013-01-01

Secure encapsulation and publication for bioinformatics software products based on web service are presented, and the basic function of biological information is realized in the cloud computing environment. In the encapsulation phase, the workflow and function of bioinformatics software are conducted, the encapsulation interfaces are designed, and the runtime interaction between users and computers is simulated. In the publication phase, the execution and management mechanisms and principles of the GRAM components are analyzed. The functions such as remote user job submission and job status query are implemented by using the GRAM components. The services of bioinformatics software are published to remote users. Finally the basic prototype system of the biological cloud is achieved. PMID:24078906

Secure encapsulation and publication of biological services in the cloud computing environment.

PubMed

Zhang, Weizhe; Wang, Xuehui; Lu, Bo; Kim, Tai-hoon

2013-01-01

Secure encapsulation and publication for bioinformatics software products based on web service are presented, and the basic function of biological information is realized in the cloud computing environment. In the encapsulation phase, the workflow and function of bioinformatics software are conducted, the encapsulation interfaces are designed, and the runtime interaction between users and computers is simulated. In the publication phase, the execution and management mechanisms and principles of the GRAM components are analyzed. The functions such as remote user job submission and job status query are implemented by using the GRAM components. The services of bioinformatics software are published to remote users. Finally the basic prototype system of the biological cloud is achieved.

Computational Design of a Krueger Flap Targeting Conventional Slat Aerodynamics

NASA Technical Reports Server (NTRS)

Akaydin, H. Dogus; Housman, Jeffrey A.; Kiris, Cetin C.; Bahr, Christopher J.; Hutcheson, Florence V.

2016-01-01

In this study, we demonstrate the design of a Krueger flap as a substitute for a conventional slat in a high-lift system. This notional design, with the objective of matching equivalent-mission performance on aircraft approach, was required for a comparative aeroacoustic study with computational and experimental components. We generated a family of high-lift systems with Krueger flaps based on a set of design parameters. Then, we evaluated the high-lift systems using steady 2D RANS simulations to find a good match for the conventional slat, based on total lift coefficients in free-air. Finally, we evaluated the mean aerodynamics of the high-lift systems with Krueger flap and conventional slat as they were installed in an open-jet wind tunnel flow. The surface pressures predicted with the simulations agreed well with experimental results.

Analysis of Uncertainty and Variability in Finite Element Computational Models for Biomedical Engineering: Characterization and Propagation

PubMed Central

Mangado, Nerea; Piella, Gemma; Noailly, Jérôme; Pons-Prats, Jordi; Ballester, Miguel Ángel González

2016-01-01

Computational modeling has become a powerful tool in biomedical engineering thanks to its potential to simulate coupled systems. However, real parameters are usually not accurately known, and variability is inherent in living organisms. To cope with this, probabilistic tools, statistical analysis and stochastic approaches have been used. This article aims to review the analysis of uncertainty and variability in the context of finite element modeling in biomedical engineering. Characterization techniques and propagation methods are presented, as well as examples of their applications in biomedical finite element simulations. Uncertainty propagation methods, both non-intrusive and intrusive, are described. Finally, pros and cons of the different approaches and their use in the scientific community are presented. This leads us to identify future directions for research and methodological development of uncertainty modeling in biomedical engineering. PMID:27872840

Analysis of Uncertainty and Variability in Finite Element Computational Models for Biomedical Engineering: Characterization and Propagation.

PubMed

Mangado, Nerea; Piella, Gemma; Noailly, Jérôme; Pons-Prats, Jordi; Ballester, Miguel Ángel González

2016-01-01

Computational modeling has become a powerful tool in biomedical engineering thanks to its potential to simulate coupled systems. However, real parameters are usually not accurately known, and variability is inherent in living organisms. To cope with this, probabilistic tools, statistical analysis and stochastic approaches have been used. This article aims to review the analysis of uncertainty and variability in the context of finite element modeling in biomedical engineering. Characterization techniques and propagation methods are presented, as well as examples of their applications in biomedical finite element simulations. Uncertainty propagation methods, both non-intrusive and intrusive, are described. Finally, pros and cons of the different approaches and their use in the scientific community are presented. This leads us to identify future directions for research and methodological development of uncertainty modeling in biomedical engineering.

Hierarchical data-driven approach to fitting numerical relativity data for nonprecessing binary black holes with an application to final spin and radiated energy

NASA Astrophysics Data System (ADS)

Jiménez-Forteza, Xisco; Keitel, David; Husa, Sascha; Hannam, Mark; Khan, Sebastian; Pürrer, Michael

2017-03-01

Numerical relativity is an essential tool in studying the coalescence of binary black holes (BBHs). It is still computationally prohibitive to cover the BBH parameter space exhaustively, making phenomenological fitting formulas for BBH waveforms and final-state properties important for practical applications. We describe a general hierarchical bottom-up fitting methodology to design and calibrate fits to numerical relativity simulations for the three-dimensional parameter space of quasicircular nonprecessing merging BBHs, spanned by mass ratio and by the individual spin components orthogonal to the orbital plane. Particular attention is paid to incorporating the extreme-mass-ratio limit and to the subdominant unequal-spin effects. As an illustration of the method, we provide two applications, to the final spin and final mass (or equivalently: radiated energy) of the remnant black hole. Fitting to 427 numerical relativity simulations, we obtain results broadly consistent with previously published fits, but improving in overall accuracy and particularly in the approach to extremal limits and for unequal-spin configurations. We also discuss the importance of data quality studies when combining simulations from diverse sources, how detailed error budgets will be necessary for further improvements of these already highly accurate fits, and how this first detailed study of unequal-spin effects helps in choosing the most informative parameters for future numerical relativity runs.

Numerical Analysis of a Rotating Detonation Engine in the Relative Reference Frame

NASA Technical Reports Server (NTRS)

Paxson, Daniel E.

2014-01-01

A two-dimensional, computational fluid dynamic (CFD) simulation of a semi-idealized rotating detonation engine (RDE) is described. The simulation operates in the detonation frame of reference and utilizes a relatively coarse grid such that only the essential primary flow field structure is captured. This construction yields rapidly converging, steady solutions. Results from the simulation are compared to those from a more complex and refined code, and found to be in reasonable agreement. The performance impacts of several RDE design parameters are then examined. Finally, for a particular RDE configuration, it is found that direct performance comparison can be made with a straight-tube pulse detonation engine (PDE). Results show that they are essentially equivalent.

Trellis coding with Continuous Phase Modulation (CPM) for satellite-based land-mobile communications

NASA Technical Reports Server (NTRS)

1989-01-01

This volume of the final report summarizes the results of our studies on the satellite-based mobile communications project. It includes: a detailed analysis, design, and simulations of trellis coded, full/partial response CPM signals with/without interleaving over various Rician fading channels; analysis and simulation of computational cutoff rates for coherent, noncoherent, and differential detection of CPM signals; optimization of the complete transmission system; analysis and simulation of power spectrum of the CPM signals; design and development of a class of Doppler frequency shift estimators; design and development of a symbol timing recovery circuit; and breadboard implementation of the transmission system. Studies prove the suitability of the CPM system for mobile communications.

Quantifying the Effect of Polymer Blending through Molecular Modelling of Cyanurate Polymers

PubMed Central

Crawford, Alasdair O.; Hamerton, Ian; Cavalli, Gabriel; Howlin, Brendan J.

2012-01-01

Modification of polymer properties by blending is a common practice in the polymer industry. We report here a study of blends of cyanurate polymers by molecular modelling that shows that the final experimentally determined properties can be predicted from first principles modelling to a good degree of accuracy. There is always a compromise between simulation length, accuracy and speed of prediction. A comparison of simulation times shows that 125ps of molecular dynamics simulation at each temperature provides the optimum compromise for models of this size with current technology. This study opens up the possibility of computer aided design of polymer blends with desired physical and mechanical properties. PMID:22970230

Acceleration environment of payloads while being handled by the Shuttle Remote Manipulator System

NASA Technical Reports Server (NTRS)

Turnbull, J. F.

1983-01-01

Described in this paper is the method used in the Draper Remote Manipulator System (RMS) Simulation to compute linear accelerations at the point on the SPAS01 payload where its accelerometers are mounted. Simulated accelerometer output for representative on-orbit activities is presented. The objectives of post-flight analysis of SPAS01 data are discussed. Finally, the point is made that designers of acceleration-dependent payloads may have an interest in the capability of simulating the acceleration environment of payloads while under the control of the overall Payload Deployment and retrieval System (PDRS) that includes the Orbiter and its attitude control system as well as the Remote Manipulator Arm.

Space station Simulation Computer System (SCS) study for NASA/MSFC. Volume 6: Study issues report

NASA Technical Reports Server (NTRS)

1989-01-01

The Simulation Computer System (SCS) is the computer hardware, software, and workstations that will support the Payload Training Complex (PTC) at the Marshall Space Flight Center (MSFC). The PTC will train the space station payload specialists and mission specialists to operate the wide variety of experiments that will be on-board the Freedom Space Station. This simulation Computer System (SCS) study issues report summarizes the analysis and study done as task 1-identify and analyze the CSC study issues- of the SCS study contract.This work was performed over the first three months of the SCS study which began in August of 1988. First issues were identified from all sources. These included the NASA SOW, the TRW proposal, and working groups which focused the experience of NASA and the contractor team performing the study-TRW, Essex, and Grumman. The final list is organized into training related issues, and SCS associated development issues. To begin the analysis of the issues, a list of all the functions for which the SCS could be used was created, i.e., when the computer is turned on, what will it be doing. Analysis was continued by creating an operational functions matrix of SCS users vs. SCS functions to insure all the functions considered were valid, and to aid in identification of users as the analysis progressed. The functions will form the basis for the requirements, which are currently being developed under task 3 of the SCS study.

SCEC Earthquake System Science Using High Performance Computing

NASA Astrophysics Data System (ADS)

Maechling, P. J.; Jordan, T. H.; Archuleta, R.; Beroza, G.; Bielak, J.; Chen, P.; Cui, Y.; Day, S.; Deelman, E.; Graves, R. W.; Minster, J. B.; Olsen, K. B.

2008-12-01

The SCEC Community Modeling Environment (SCEC/CME) collaboration performs basic scientific research using high performance computing with the goal of developing a predictive understanding of earthquake processes and seismic hazards in California. SCEC/CME research areas including dynamic rupture modeling, wave propagation modeling, probabilistic seismic hazard analysis (PSHA), and full 3D tomography. SCEC/CME computational capabilities are organized around the development and application of robust, re- usable, well-validated simulation systems we call computational platforms. The SCEC earthquake system science research program includes a wide range of numerical modeling efforts and we continue to extend our numerical modeling codes to include more realistic physics and to run at higher and higher resolution. During this year, the SCEC/USGS OpenSHA PSHA computational platform was used to calculate PSHA hazard curves and hazard maps using the new UCERF2.0 ERF and new 2008 attenuation relationships. Three SCEC/CME modeling groups ran 1Hz ShakeOut simulations using different codes and computer systems and carefully compared the results. The DynaShake Platform was used to calculate several dynamic rupture-based source descriptions equivalent in magnitude and final surface slip to the ShakeOut 1.2 kinematic source description. A SCEC/CME modeler produced 10Hz synthetic seismograms for the ShakeOut 1.2 scenario rupture by combining 1Hz deterministic simulation results with 10Hz stochastic seismograms. SCEC/CME modelers ran an ensemble of seven ShakeOut-D simulations to investigate the variability of ground motions produced by dynamic rupture-based source descriptions. The CyberShake Platform was used to calculate more than 15 new probabilistic seismic hazard analysis (PSHA) hazard curves using full 3D waveform modeling and the new UCERF2.0 ERF. The SCEC/CME group has also produced significant computer science results this year. Large-scale SCEC/CME high performance codes were run on NSF TeraGrid sites including simulations that use the full PSC Big Ben supercomputer (4096 cores) and simulations that ran on more than 10K cores at TACC Ranger. The SCEC/CME group used scientific workflow tools and grid-computing to run more than 1.5 million jobs at NCSA for the CyberShake project. Visualizations produced by a SCEC/CME researcher of the 10Hz ShakeOut 1.2 scenario simulation data were used by USGS in ShakeOut publications and public outreach efforts. OpenSHA was ported onto an NSF supercomputer and was used to produce very high resolution hazard PSHA maps that contained more than 1.6 million hazard curves.

Reducing the Time and Cost of Testing Engines

NASA Technical Reports Server (NTRS)

2004-01-01

Producing a new aircraft engine currently costs approximately $1 billion, with 3 years of development time for a commercial engine and 10 years for a military engine. The high development time and cost make it extremely difficult to transition advanced technologies for cleaner, quieter, and more efficient new engines. To reduce this time and cost, NASA created a vision for the future where designers would use high-fidelity computer simulations early in the design process in order to resolve critical design issues before building the expensive engine hardware. To accomplish this vision, NASA's Glenn Research Center initiated a collaborative effort with the aerospace industry and academia to develop its Numerical Propulsion System Simulation (NPSS), an advanced engineering environment for the analysis and design of aerospace propulsion systems and components. Partners estimate that using NPSS has the potential to dramatically reduce the time, effort, and expense necessary to design and test jet engines by generating sophisticated computer simulations of an aerospace object or system. These simulations will permit an engineer to test various design options without having to conduct costly and time-consuming real-life tests. By accelerating and streamlining the engine system design analysis and test phases, NPSS facilitates bringing the final product to market faster. NASA's NPSS Version (V)1.X effort was a task within the Agency s Computational Aerospace Sciences project of the High Performance Computing and Communication program, which had a mission to accelerate the availability of high-performance computing hardware and software to the U.S. aerospace community for its use in design processes. The technology brings value back to NASA by improving methods of analyzing and testing space transportation components.

FY2017 Report on NISC Measurements and Detector Simulations

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

Andrews, Madison Theresa; Meierbachtol, Krista Cruse; Jordan, Tyler Alexander

FY17 work focused on automation, both of the measurement analysis and comparison of simulations. The experimental apparatus was relocated and weeks of continuous measurements of the spontaneous fission source 252Cf was performed. Programs were developed to automate the conversion of measurements into ROOT data framework files with a simple terminal input. The complete analysis of the measurement (which includes energy calibration and the identification of correlated counts) can now be completed with a documented process which involves one simple execution line as well. Finally, the hurdles of slow MCNP simulations resulting in low simulation statistics have been overcome with themore » generation of multi-run suites which make use of the highperformance computing resources at LANL. Preliminary comparisons of measurements and simulations have been performed and will be the focus of FY18 work.« less

Qualitative, semi-quantitative, and quantitative simulation of the osmoregulation system in yeast

PubMed Central

Pang, Wei; Coghill, George M.

2015-01-01

In this paper we demonstrate how Morven, a computational framework which can perform qualitative, semi-quantitative, and quantitative simulation of dynamical systems using the same model formalism, is applied to study the osmotic stress response pathway in yeast. First the Morven framework itself is briefly introduced in terms of the model formalism employed and output format. We then built a qualitative model for the biophysical process of the osmoregulation in yeast, and a global qualitative-level picture was obtained through qualitative simulation of this model. Furthermore, we constructed a Morven model based on existing quantitative model of the osmoregulation system. This model was then simulated qualitatively, semi-quantitatively, and quantitatively. The obtained simulation results are presented with an analysis. Finally the future development of the Morven framework for modelling the dynamic biological systems is discussed. PMID:25864377

Preliminary Simulations of the Ullage Dynamics in Microgravity During the Jet Mixing Portion of Tank Pressure Control Experiments

NASA Technical Reports Server (NTRS)

Breisacher, Kevin; Moder, Jeffrey

2015-01-01

The results of CFD simulations of microgravity tank pressure control experiments performed on the Space Shuttle are presented. A 13.7 liter acrylic model tank was used in these experiments. The tank was filled to an 83 percent fill fraction with Freon refrigerant to simulate cryogenic propellants stored in space. In the experiments, a single liquid jet near the bottom of the tank was used for mixing the tank. Simulations at a range of jet Weber numbers were performed. Qualitative comparisons of the liquid and gas interface dynamics observed and recorded in the experiments and those computed are shown and discussed. The simulations were able to correctly capture jet penetration of the ullage, qualitatively reproduce ullage shapes and dynamics, as well as the final equilibrium position of the ullage.

Preliminary Simulations of the Ullage Dynamics in Microgravity during the Jet Mixing Portion of Tank Pressure Control Experiments

NASA Technical Reports Server (NTRS)

Breisacher, Kevin; Moder, Jeffrey

2015-01-01

The results of CFD simulations of microgravity tank pressure control experiments performed on the Space Shuttle are presented. A 13.7 liter acrylic model tank was used in these experiments. The tank was filled to an 83 percent fill fraction with Freon refrigerant to simulate cryogenic propellants stored in space. In the experiments, a single liquid jet near the bottom of the tank was used for mixing the tank. Simulations at a range of jet Weber numbers were performed. Qualitative comparisons of the liquid and gas interface dynamics observed and recorded in the experiments and those computed are shown and discussed. The simulations were able to correctly capture jet penetration of the ullage, qualitatively reproduce ullage shapes and dynamics, as well as the final equilibrium position of the ullage.

Open-Source Integrated Design-Analysis Environment For Nuclear Energy Advanced Modeling & Simulation Final Scientific/Technical Report

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

O'Leary, Patrick

The framework created through the Open-Source Integrated Design-Analysis Environment (IDAE) for Nuclear Energy Advanced Modeling & Simulation grant has simplify and democratize advanced modeling and simulation in the nuclear energy industry that works on a range of nuclear engineering applications. It leverages millions of investment dollars from the Department of Energy's Office of Nuclear Energy for modeling and simulation of light water reactors and the Office of Nuclear Energy's research and development. The IDEA framework enhanced Kitware’s Computational Model Builder (CMB) while leveraging existing open-source toolkits and creating a graphical end-to-end umbrella guiding end-users and developers through the nuclear energymore » advanced modeling and simulation lifecycle. In addition, the work deliver strategic advancements in meshing and visualization for ensembles.« less

Finite element simulation of articular contact mechanics with quadratic tetrahedral elements.

PubMed

Maas, Steve A; Ellis, Benjamin J; Rawlins, David S; Weiss, Jeffrey A

2016-03-21

Although it is easier to generate finite element discretizations with tetrahedral elements, trilinear hexahedral (HEX8) elements are more often used in simulations of articular contact mechanics. This is due to numerical shortcomings of linear tetrahedral (TET4) elements, limited availability of quadratic tetrahedron elements in combination with effective contact algorithms, and the perceived increased computational expense of quadratic finite elements. In this study we implemented both ten-node (TET10) and fifteen-node (TET15) quadratic tetrahedral elements in FEBio (www.febio.org) and compared their accuracy, robustness in terms of convergence behavior and computational cost for simulations relevant to articular contact mechanics. Suitable volume integration and surface integration rules were determined by comparing the results of several benchmark contact problems. The results demonstrated that the surface integration rule used to evaluate the contact integrals for quadratic elements affected both convergence behavior and accuracy of predicted stresses. The computational expense and robustness of both quadratic tetrahedral formulations compared favorably to the HEX8 models. Of note, the TET15 element demonstrated superior convergence behavior and lower computational cost than both the TET10 and HEX8 elements for meshes with similar numbers of degrees of freedom in the contact problems that we examined. Finally, the excellent accuracy and relative efficiency of these quadratic tetrahedral elements was illustrated by comparing their predictions with those for a HEX8 mesh for simulation of articular contact in a fully validated model of the hip. These results demonstrate that TET10 and TET15 elements provide viable alternatives to HEX8 elements for simulation of articular contact mechanics. Copyright © 2016 Elsevier Ltd. All rights reserved.

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

A coupled approach for the three-dimensional simulation of pipe leakage in variably saturated soil

NASA Astrophysics Data System (ADS)

Peche, Aaron; Graf, Thomas; Fuchs, Lothar; Neuweiler, Insa

2017-12-01

In urban water pipe networks, pipe leakage may lead to subsurface contamination or to reduced waste water treatment efficiency. The quantification of pipe leakage is challenging due to inaccessibility and unknown hydraulic properties of the soil. A novel physically-based model for three-dimensional numerical simulation of pipe leakage in variably saturated soil is presented. We describe the newly implemented coupling between the pipe flow simulator HYSTEM-EXTRAN and the groundwater flow simulator OpenGeoSys and its validation. We further describe a novel upscaling of leakage using transfer functions derived from numerical simulations. This upscaling enables the simulation of numerous pipe defects with the benefit of reduced computation times. Finally, we investigate the response of leakage to different time-dependent pipe flow events and conclude that larger pipe flow volume and duration lead to larger leakage while the peak position in time has a small effect on leakage.

Benchmarking computational fluid dynamics models of lava flow simulation for hazard assessment, forecasting, and risk management

USGS Publications Warehouse

Dietterich, Hannah; Lev, Einat; Chen, Jiangzhi; Richardson, Jacob A.; Cashman, Katharine V.

2017-01-01

Numerical simulations of lava flow emplacement are valuable for assessing lava flow hazards, forecasting active flows, designing flow mitigation measures, interpreting past eruptions, and understanding the controls on lava flow behavior. Existing lava flow models vary in simplifying assumptions, physics, dimensionality, and the degree to which they have been validated against analytical solutions, experiments, and natural observations. In order to assess existing models and guide the development of new codes, we conduct a benchmarking study of computational fluid dynamics (CFD) models for lava flow emplacement, including VolcFlow, OpenFOAM, FLOW-3D, COMSOL, and MOLASSES. We model viscous, cooling, and solidifying flows over horizontal planes, sloping surfaces, and into topographic obstacles. We compare model results to physical observations made during well-controlled analogue and molten basalt experiments, and to analytical theory when available. Overall, the models accurately simulate viscous flow with some variability in flow thickness where flows intersect obstacles. OpenFOAM, COMSOL, and FLOW-3D can each reproduce experimental measurements of cooling viscous flows, and OpenFOAM and FLOW-3D simulations with temperature-dependent rheology match results from molten basalt experiments. We assess the goodness-of-fit of the simulation results and the computational cost. Our results guide the selection of numerical simulation codes for different applications, including inferring emplacement conditions of past lava flows, modeling the temporal evolution of ongoing flows during eruption, and probabilistic assessment of lava flow hazard prior to eruption. Finally, we outline potential experiments and desired key observational data from future flows that would extend existing benchmarking data sets.

A comparative research of different ensemble surrogate models based on set pair analysis for the DNAPL-contaminated aquifer remediation strategy optimization.

PubMed

Hou, Zeyu; Lu, Wenxi; Xue, Haibo; Lin, Jin

2017-08-01

Surrogate-based simulation-optimization technique is an effective approach for optimizing the surfactant enhanced aquifer remediation (SEAR) strategy for clearing DNAPLs. The performance of the surrogate model, which is used to replace the simulation model for the aim of reducing computation burden, is the key of corresponding researches. However, previous researches are generally based on a stand-alone surrogate model, and rarely make efforts to improve the approximation accuracy of the surrogate model to the simulation model sufficiently by combining various methods. In this regard, we present set pair analysis (SPA) as a new method to build ensemble surrogate (ES) model, and conducted a comparative research to select a better ES modeling pattern for the SEAR strategy optimization problems. Surrogate models were developed using radial basis function artificial neural network (RBFANN), support vector regression (SVR), and Kriging. One ES model is assembling RBFANN model, SVR model, and Kriging model using set pair weights according their performance, and the other is assembling several Kriging (the best surrogate modeling method of three) models built with different training sample datasets. Finally, an optimization model, in which the ES model was embedded, was established to obtain the optimal remediation strategy. The results showed the residuals of the outputs between the best ES model and simulation model for 100 testing samples were lower than 1.5%. Using an ES model instead of the simulation model was critical for considerably reducing the computation time of simulation-optimization process and maintaining high computation accuracy simultaneously. Copyright © 2017 Elsevier B.V. All rights reserved.

Steady and Unsteady Nozzle Simulations Using the Conservation Element and Solution Element Method

NASA Technical Reports Server (NTRS)

Friedlander, David Joshua; Wang, Xiao-Yen J.

2014-01-01

This paper presents results from computational fluid dynamic (CFD) simulations of a three-stream plug nozzle. Time-accurate, Euler, quasi-1D and 2D-axisymmetric simulations were performed as part of an effort to provide a CFD-based approach to modeling nozzle dynamics. The CFD code used for the simulations is based on the space-time Conservation Element and Solution Element (CESE) method. Steady-state results were validated using the Wind-US code and a code utilizing the MacCormack method while the unsteady results were partially validated via an aeroacoustic benchmark problem. The CESE steady-state flow field solutions showed excellent agreement with solutions derived from the other methods and codes while preliminary unsteady results for the three-stream plug nozzle are also shown. Additionally, a study was performed to explore the sensitivity of gross thrust computations to the control surface definition. The results showed that most of the sensitivity while computing the gross thrust is attributed to the control surface stencil resolution and choice of stencil end points and not to the control surface definition itself.Finally, comparisons between the quasi-1D and 2D-axisymetric solutions were performed in order to gain insight on whether a quasi-1D solution can capture the steady and unsteady nozzle phenomena without the cost of a 2D-axisymmetric simulation. Initial results show that while the quasi-1D solutions are similar to the 2D-axisymmetric solutions, the inability of the quasi-1D simulations to predict two dimensional phenomena limits its accuracy.

Computer Aided Drug Design: Success and Limitations.

PubMed

Baig, Mohammad Hassan; Ahmad, Khurshid; Roy, Sudeep; Ashraf, Jalaluddin Mohammad; Adil, Mohd; Siddiqui, Mohammad Haris; Khan, Saif; Kamal, Mohammad Amjad; Provazník, Ivo; Choi, Inho

2016-01-01

Over the last few decades, computer-aided drug design has emerged as a powerful technique playing a crucial role in the development of new drug molecules. Structure-based drug design and ligand-based drug design are two methods commonly used in computer-aided drug design. In this article, we discuss the theory behind both methods, as well as their successful applications and limitations. To accomplish this, we reviewed structure based and ligand based virtual screening processes. Molecular dynamics simulation, which has become one of the most influential tool for prediction of the conformation of small molecules and changes in their conformation within the biological target, has also been taken into account. Finally, we discuss the principles and concepts of molecular docking, pharmacophores and other methods used in computer-aided drug design.

Physics-based scoring of protein-ligand interactions: explicit polarizability, quantum mechanics and free energies.

PubMed

Bryce, Richard A

2011-04-01

The ability to accurately predict the interaction of a ligand with its receptor is a key limitation in computer-aided drug design approaches such as virtual screening and de novo design. In this article, we examine current strategies for a physics-based approach to scoring of protein-ligand affinity, as well as outlining recent developments in force fields and quantum chemical techniques. We also consider advances in the development and application of simulation-based free energy methods to study protein-ligand interactions. Fuelled by recent advances in computational algorithms and hardware, there is the opportunity for increased integration of physics-based scoring approaches at earlier stages in computationally guided drug discovery. Specifically, we envisage increased use of implicit solvent models and simulation-based scoring methods as tools for computing the affinities of large virtual ligand libraries. Approaches based on end point simulations and reference potentials allow the application of more advanced potential energy functions to prediction of protein-ligand binding affinities. Comprehensive evaluation of polarizable force fields and quantum mechanical (QM)/molecular mechanical and QM methods in scoring of protein-ligand interactions is required, particularly in their ability to address challenging targets such as metalloproteins and other proteins that make highly polar interactions. Finally, we anticipate increasingly quantitative free energy perturbation and thermodynamic integration methods that are practical for optimization of hits obtained from screened ligand libraries.

Introducing Seismic Tomography with Computational Modeling

NASA Astrophysics Data System (ADS)

Neves, R.; Neves, M. L.; Teodoro, V.

2011-12-01

Learning seismic tomography principles and techniques involves advanced physical and computational knowledge. In depth learning of such computational skills is a difficult cognitive process that requires a strong background in physics, mathematics and computer programming. The corresponding learning environments and pedagogic methodologies should then involve sets of computational modelling activities with computer software systems which allow students the possibility to improve their mathematical or programming knowledge and simultaneously focus on the learning of seismic wave propagation and inverse theory. To reduce the level of cognitive opacity associated with mathematical or programming knowledge, several computer modelling systems have already been developed (Neves & Teodoro, 2010). Among such systems, Modellus is particularly well suited to achieve this goal because it is a domain general environment for explorative and expressive modelling with the following main advantages: 1) an easy and intuitive creation of mathematical models using just standard mathematical notation; 2) the simultaneous exploration of images, tables, graphs and object animations; 3) the attribution of mathematical properties expressed in the models to animated objects; and finally 4) the computation and display of mathematical quantities obtained from the analysis of images and graphs. Here we describe virtual simulations and educational exercises which enable students an easy grasp of the fundamental of seismic tomography. The simulations make the lecture more interactive and allow students the possibility to overcome their lack of advanced mathematical or programming knowledge and focus on the learning of seismological concepts and processes taking advantage of basic scientific computation methods and tools.

Axisymmetric Plume Simulations with NASA's DSMC Analysis Code

NASA Technical Reports Server (NTRS)

Stewart, B. D.; Lumpkin, F. E., III

2012-01-01

A comparison of axisymmetric Direct Simulation Monte Carlo (DSMC) Analysis Code (DAC) results to analytic and Computational Fluid Dynamics (CFD) solutions in the near continuum regime and to 3D DAC solutions in the rarefied regime for expansion plumes into a vacuum is performed to investigate the validity of the newest DAC axisymmetric implementation. This new implementation, based on the standard DSMC axisymmetric approach where the representative molecules are allowed to move in all three dimensions but are rotated back to the plane of symmetry by the end of the move step, has been fully integrated into the 3D-based DAC code and therefore retains all of DAC s features, such as being able to compute flow over complex geometries and to model chemistry. Axisymmetric DAC results for a spherically symmetric isentropic expansion are in very good agreement with a source flow analytic solution in the continuum regime and show departure from equilibrium downstream of the estimated breakdown location. Axisymmetric density contours also compare favorably against CFD results for the R1E thruster while temperature contours depart from equilibrium very rapidly away from the estimated breakdown surface. Finally, axisymmetric and 3D DAC results are in very good agreement over the entire plume region and, as expected, this new axisymmetric implementation shows a significant reduction in computer resources required to achieve accurate simulations for this problem over the 3D simulations.

Massively-parallel FDTD simulations to address mask electromagnetic effects in hyper-NA immersion lithography

NASA Astrophysics Data System (ADS)

Tirapu Azpiroz, Jaione; Burr, Geoffrey W.; Rosenbluth, Alan E.; Hibbs, Michael

2008-03-01

In the Hyper-NA immersion lithography regime, the electromagnetic response of the reticle is known to deviate in a complicated manner from the idealized Thin-Mask-like behavior. Already, this is driving certain RET choices, such as the use of polarized illumination and the customization of reticle film stacks. Unfortunately, full 3-D electromagnetic mask simulations are computationally intensive. And while OPC-compatible mask electromagnetic field (EMF) models can offer a reasonable tradeoff between speed and accuracy for full-chip OPC applications, full understanding of these complex physical effects demands higher accuracy. Our paper describes recent advances in leveraging High Performance Computing as a critical step towards lithographic modeling of the full manufacturing process. In this paper, highly accurate full 3-D electromagnetic simulation of very large mask layouts are conducted in parallel with reasonable turnaround time, using a Blue- Gene/L supercomputer and a Finite-Difference Time-Domain (FDTD) code developed internally within IBM. A 3-D simulation of a large 2-D layout spanning 5μm×5μm at the wafer plane (and thus (20μm×20μm×0.5μm at the mask) results in a simulation with roughly 12.5GB of memory (grid size of 10nm at the mask, single-precision computation, about 30 bytes/grid point). FDTD is flexible and easily parallelizable to enable full simulations of such large layout in approximately an hour using one BlueGene/L "midplane" containing 512 dual-processor nodes with 256MB of memory per processor. Our scaling studies on BlueGene/L demonstrate that simulations up to 100μm × 100μm at the mask can be computed in a few hours. Finally, we will show that the use of a subcell technique permits accurate simulation of features smaller than the grid discretization, thus improving on the tradeoff between computational complexity and simulation accuracy. We demonstrate the correlation of the real and quadrature components that comprise the Boundary Layer representation of the EMF behavior of a mask blank to intensity measurements of the mask diffraction patterns by an Aerial Image Measurement System (AIMS) with polarized illumination. We also discuss how this model can become a powerful tool for the assessment of the impact to the lithographic process of a mask blank.

Simulation methods to estimate design power: an overview for applied research.

PubMed

Arnold, Benjamin F; Hogan, Daniel R; Colford, John M; Hubbard, Alan E

2011-06-20

Estimating the required sample size and statistical power for a study is an integral part of study design. For standard designs, power equations provide an efficient solution to the problem, but they are unavailable for many complex study designs that arise in practice. For such complex study designs, computer simulation is a useful alternative for estimating study power. Although this approach is well known among statisticians, in our experience many epidemiologists and social scientists are unfamiliar with the technique. This article aims to address this knowledge gap. We review an approach to estimate study power for individual- or cluster-randomized designs using computer simulation. This flexible approach arises naturally from the model used to derive conventional power equations, but extends those methods to accommodate arbitrarily complex designs. The method is universally applicable to a broad range of designs and outcomes, and we present the material in a way that is approachable for quantitative, applied researchers. We illustrate the method using two examples (one simple, one complex) based on sanitation and nutritional interventions to improve child growth. We first show how simulation reproduces conventional power estimates for simple randomized designs over a broad range of sample scenarios to familiarize the reader with the approach. We then demonstrate how to extend the simulation approach to more complex designs. Finally, we discuss extensions to the examples in the article, and provide computer code to efficiently run the example simulations in both R and Stata. Simulation methods offer a flexible option to estimate statistical power for standard and non-traditional study designs and parameters of interest. The approach we have described is universally applicable for evaluating study designs used in epidemiologic and social science research.

Simulation methods to estimate design power: an overview for applied research

PubMed Central

2011-01-01

Background Estimating the required sample size and statistical power for a study is an integral part of study design. For standard designs, power equations provide an efficient solution to the problem, but they are unavailable for many complex study designs that arise in practice. For such complex study designs, computer simulation is a useful alternative for estimating study power. Although this approach is well known among statisticians, in our experience many epidemiologists and social scientists are unfamiliar with the technique. This article aims to address this knowledge gap. Methods We review an approach to estimate study power for individual- or cluster-randomized designs using computer simulation. This flexible approach arises naturally from the model used to derive conventional power equations, but extends those methods to accommodate arbitrarily complex designs. The method is universally applicable to a broad range of designs and outcomes, and we present the material in a way that is approachable for quantitative, applied researchers. We illustrate the method using two examples (one simple, one complex) based on sanitation and nutritional interventions to improve child growth. Results We first show how simulation reproduces conventional power estimates for simple randomized designs over a broad range of sample scenarios to familiarize the reader with the approach. We then demonstrate how to extend the simulation approach to more complex designs. Finally, we discuss extensions to the examples in the article, and provide computer code to efficiently run the example simulations in both R and Stata. Conclusions Simulation methods offer a flexible option to estimate statistical power for standard and non-traditional study designs and parameters of interest. The approach we have described is universally applicable for evaluating study designs used in epidemiologic and social science research. PMID:21689447

Numerical simulation of an electrothermal deicer pad. M.S. Thesis. Final Report

NASA Technical Reports Server (NTRS)

Marano, J. J.

1983-01-01

A numerical simulation is developed to investigate the removal of ice from composite aircraft blades by means of electrothermal deicing. The model considers one dimensional, unsteady state heat transfer in the composite blade-ice body. The heat conduction equations are approximated by using the Crank-Nicolson finite difference scheme, and the phase change in the ice layer is handled using the Enthalpy method. To solve the system of equations which result, Gauss-Seidel iteration is used. The simulation computes the temperature profile in the composite blade-ice body, as well as the movement of the ice-water interface, as a function of time. This information can be used to evaluate deicer performance. The simulation can also be used to solve a variety of other heat conduction problems involving composite bodies.

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.

Molecular electronics: insight from first-principles transport simulations.

PubMed

Paulsson, Magnus; Frederiksen, Thomas; Brandbyge, Mads

2010-01-01

Conduction properties of nanoscale contacts can be studied using first-principles simulations. Such calculations give insight into details behind the conductance that is not readily available in experiments. For example, we may learn how the bonding conditions of a molecule to the electrodes affect the electronic transport. Here we describe key computational ingredients and discuss these in relation to simulations for scanning tunneling microscopy (STM) experiments with C60 molecules where the experimental geometry is well characterized. We then show how molecular dynamics simulations may be combined with transport calculations to study more irregular situations, such as the evolution of a nanoscale contact with the mechanically controllable break-junction technique. Finally we discuss calculations of inelastic electron tunnelling spectroscopy as a characterization technique that reveals information about the atomic arrangement and transport channels.

Advanced EUV mask and imaging modeling

NASA Astrophysics Data System (ADS)

Evanschitzky, Peter; Erdmann, Andreas

2017-10-01

The exploration and optimization of image formation in partially coherent EUV projection systems with complex source shapes requires flexible, accurate, and efficient simulation models. This paper reviews advanced mask diffraction and imaging models for the highly accurate and fast simulation of EUV lithography systems, addressing important aspects of the current technical developments. The simulation of light diffraction from the mask employs an extended rigorous coupled wave analysis (RCWA) approach, which is optimized for EUV applications. In order to be able to deal with current EUV simulation requirements, several additional models are included in the extended RCWA approach: a field decomposition and a field stitching technique enable the simulation of larger complex structured mask areas. An EUV multilayer defect model including a database approach makes the fast and fully rigorous defect simulation and defect repair simulation possible. A hybrid mask simulation approach combining real and ideal mask parts allows the detailed investigation of the origin of different mask 3-D effects. The image computation is done with a fully vectorial Abbe-based approach. Arbitrary illumination and polarization schemes and adapted rigorous mask simulations guarantee a high accuracy. A fully vectorial sampling-free description of the pupil with Zernikes and Jones pupils and an optimized representation of the diffraction spectrum enable the computation of high-resolution images with high accuracy and short simulation times. A new pellicle model supports the simulation of arbitrary membrane stacks, pellicle distortions, and particles/defects on top of the pellicle. Finally, an extension for highly accurate anamorphic imaging simulations is included. The application of the models is demonstrated by typical use cases.

Beamforming strategy of ULA and UCA sensor configuration in multistatic passive radar

NASA Astrophysics Data System (ADS)

Hossa, Robert

2009-06-01

A Beamforming Network (BN) concept of Uniform Linear Array (ULA) and Uniform Circular Array (UCA) dipole configuration designed to multistatic passive radar is considered in details. In the case of UCA configuration, computationally efficient procedure of beamspace transformation from UCA to virtual ULA configuration with omnidirectional coverage is utilized. If effect, the idea of the proposed solution is equivalent to the techniques of antenna array factor shaping dedicated to ULA structure. Finally, exemplary results from the computer software simulations of elaborated spatial filtering solutions to reference and surveillance channels are provided and discussed.

Observer-Based Discrete-Time Nonnegative Edge Synchronization of Networked Systems.

PubMed

Su, Housheng; Wu, Han; Chen, Xia

2017-10-01

This paper studies the multi-input and multi-output discrete-time nonnegative edge synchronization of networked systems based on neighbors' output information. The communication relationship among the edges of networked systems is modeled by well-known line graph. Two observer-based edge synchronization algorithms are designed, for which some necessary and sufficient synchronization conditions are derived. Moreover, some computable sufficient synchronization conditions are obtained, in which the feedback matrix and the observer matrix are computed by solving the linear programming problems. We finally design several simulation examples to demonstrate the validity of the given nonnegative edge synchronization algorithms.

Effective dose evaluation of NORM-added consumer products using Monte Carlo simulations and the ICRP computational human phantoms.

PubMed

Lee, Hyun Cheol; Yoo, Do Hyeon; Testa, Mauro; Shin, Wook-Geun; Choi, Hyun Joon; Ha, Wi-Ho; Yoo, Jaeryong; Yoon, Seokwon; Min, Chul Hee

2016-04-01

The aim of this study is to evaluate the potential hazard of naturally occurring radioactive material (NORM) added consumer products. Using the Monte Carlo method, the radioactive products were simulated with ICRP reference phantom and the organ doses were calculated with the usage scenario. Finally, the annual effective doses were evaluated as lower than the public dose limit of 1mSv y(-1) for 44 products. It was demonstrated that NORM-added consumer products could be quantitatively assessed for the safety regulation. Copyright © 2016 Elsevier Ltd. All rights reserved.

Monte Carlo simulation of the nuclear-electromagnetic cascade development and the energy response of ionization spectrometers

NASA Technical Reports Server (NTRS)

Jones, W. V.

1973-01-01

Modifications to the basic computer program for performing the simulations are reported. The major changes include: (1) extension of the calculations to include the development of cascades initiated by heavy nuclei, (2) improved treatment of the nuclear disintegrations which occur during the interactions of hadrons in heavy absorbers, (3) incorporation of accurate multi-pion final-state cross sections for various interactions at accelerator energies, (4) restructuring of the program logic so that calculations can be made for sandwich-type detectors, and (5) logic modifications related to execution of the program.

Design, Materials, and Mechanobiology of Biodegradable Scaffolds for Bone Tissue Engineering

PubMed Central

Velasco, Marco A.; Narváez-Tovar, Carlos A.; Garzón-Alvarado, Diego A.

2015-01-01

A review about design, manufacture, and mechanobiology of biodegradable scaffolds for bone tissue engineering is given. First, fundamental aspects about bone tissue engineering and considerations related to scaffold design are established. Second, issues related to scaffold biomaterials and manufacturing processes are discussed. Finally, mechanobiology of bone tissue and computational models developed for simulating how bone healing occurs inside a scaffold are described. PMID:25883972

New variational principles for locating periodic orbits of differential equations.

PubMed

Boghosian, Bruce M; Fazendeiro, Luis M; Lätt, Jonas; Tang, Hui; Coveney, Peter V

2011-06-13

We present new methods for the determination of periodic orbits of general dynamical systems. Iterative algorithms for finding solutions by these methods, for both the exact continuum case, and for approximate discrete representations suitable for numerical implementation, are discussed. Finally, we describe our approach to the computation of unstable periodic orbits of the driven Navier-Stokes equations, simulated using the lattice Boltzmann equation.

Influence of RF channels mismatch and mutual coupling phenomenon on performance of a multistatic passive radar

NASA Astrophysics Data System (ADS)

Hossa, Robert; Górski, Maksymilian

2010-09-01

In the paper we analyze the influence of RF channels mismatch and mutual coupling effect on the performance of the multistatic passive radar with Uniform Circular Array (UCA) configuration. The problem was tested intensively in numerous different scenarios with a reference virtual multistatic passive radar. Finally, exemplary results of the computer software simulations are provided and discussed.

Bayesian model-emulation of stochastic gravitational-wave spectra for probes of the final-parsec problem with pulsar-timing arrays

NASA Astrophysics Data System (ADS)

Taylor, Stephen R.; Simon, Joseph; Sampson, Laura

2017-01-01

The final parsec of supermassive black-hole binary evolution is subject to the complex interplay of stellar loss-cone scattering, circumbinary disk accretion, and gravitational-wave emission, with binary eccentricity affected by all of these. The strain spectrum of gravitational-waves in the pulsar-timing band thus encodes rich information about the binary population's response to these various environmental mechanisms. Current spectral models have heretofore followed basic analytic prescriptions, and attempt to investigate these final-parsec mechanisms in an indirect fashion. Here we describe a new technique to directly probe the environmental properties of supermassive black-hole binaries through "Bayesian model-emulation". We perform black-hole binary population synthesis simulations at a restricted set of environmental parameter combinations, compute the strain spectra from these, then train a Gaussian process to learn the shape of the spectrum at any point in parameter space. We describe this technique, demonstrate its efficacy with a program of simulated datasets, then illustrate its power by directly constraining final-parsec physics in a Bayesian analysis of the NANOGrav 5-year dataset. The technique is fast, flexible, and robust.

Bayesian model-emulation of stochastic gravitational-wave spectra for probes of the final-parsec problem with pulsar-timing arrays

NASA Astrophysics Data System (ADS)

Taylor, Stephen; Simon, Joseph; Sampson, Laura

2017-01-01

The final parsec of supermassive black-hole binary evolution is subject to the complex interplay of stellar loss-cone scattering, circumbinary disk accretion, and gravitational-wave emission, with binary eccentricity affected by all of these. The strain spectrum of gravitational-waves in the pulsar-timing band thus encodes rich information about the binary population's response to these various environmental mechanisms. Current spectral models have heretofore followed basic analytic prescriptions, and attempt to investigate these final-parsec mechanisms in an indirect fashion. Here we describe a new technique to directly probe the environmental properties of supermassive black-hole binaries through ``Bayesian model-emulation''. We perform black-hole binary population synthesis simulations at a restricted set of environmental parameter combinations, compute the strain spectra from these, then train a Gaussian process to learn the shape of spectrum at any point in parameter space. We describe this technique, demonstrate its efficacy with a program of simulated datasets, then illustrate its power by directly constraining final-parsec physics in a Bayesian analysis of the NANOGrav 5-year dataset. The technique is fast, flexible, and robust.

SeSBench - An initiative to benchmark reactive transport models for environmental subsurface processes

NASA Astrophysics Data System (ADS)

Jacques, Diederik

2017-04-01

As soil functions are governed by a multitude of interacting hydrological, geochemical and biological processes, simulation tools coupling mathematical models for interacting processes are needed. Coupled reactive transport models are a typical example of such coupled tools mainly focusing on hydrological and geochemical coupling (see e.g. Steefel et al., 2015). Mathematical and numerical complexity for both the tool itself or of the specific conceptual model can increase rapidly. Therefore, numerical verification of such type of models is a prerequisite for guaranteeing reliability and confidence and qualifying simulation tools and approaches for any further model application. In 2011, a first SeSBench -Subsurface Environmental Simulation Benchmarking- workshop was held in Berkeley (USA) followed by four other ones. The objective is to benchmark subsurface environmental simulation models and methods with a current focus on reactive transport processes. The final outcome was a special issue in Computational Geosciences (2015, issue 3 - Reactive transport benchmarks for subsurface environmental simulation) with a collection of 11 benchmarks. Benchmarks, proposed by the participants of the workshops, should be relevant for environmental or geo-engineering applications; the latter were mostly related to radioactive waste disposal issues - excluding benchmarks defined for pure mathematical reasons. Another important feature is the tiered approach within a benchmark with the definition of a single principle problem and different sub problems. The latter typically benchmarked individual or simplified processes (e.g. inert solute transport, simplified geochemical conceptual model) or geometries (e.g. batch or one-dimensional, homogeneous). Finally, three codes should be involved into a benchmark. The SeSBench initiative contributes to confidence building for applying reactive transport codes. Furthermore, it illustrates the use of those type of models for different environmental and geo-engineering applications. SeSBench will organize new workshops to add new benchmarks in a new special issue. Steefel, C. I., et al. (2015). "Reactive transport codes for subsurface environmental simulation." Computational Geosciences 19: 445-478.

The Cherenkov Telescope Array production system for Monte Carlo simulations and analysis

NASA Astrophysics Data System (ADS)

Arrabito, L.; Bernloehr, K.; Bregeon, J.; Cumani, P.; Hassan, T.; Haupt, A.; Maier, G.; Moralejo, A.; Neyroud, N.; pre="for the"> CTA Consortium, DIRAC Consortium,

2017-10-01

The Cherenkov Telescope Array (CTA), an array of many tens of Imaging Atmospheric Cherenkov Telescopes deployed on an unprecedented scale, is the next-generation instrument in the field of very high energy gamma-ray astronomy. An average data stream of about 0.9 GB/s for about 1300 hours of observation per year is expected, therefore resulting in 4 PB of raw data per year and a total of 27 PB/year, including archive and data processing. The start of CTA operation is foreseen in 2018 and it will last about 30 years. The installation of the first telescopes in the two selected locations (Paranal, Chile and La Palma, Spain) will start in 2017. In order to select the best site candidate to host CTA telescopes (in the Northern and in the Southern hemispheres), massive Monte Carlo simulations have been performed since 2012. Once the two sites have been selected, we have started new Monte Carlo simulations to determine the optimal array layout with respect to the obtained sensitivity. Taking into account that CTA may be finally composed of 7 different telescope types coming in 3 different sizes, many different combinations of telescope position and multiplicity as a function of the telescope type have been proposed. This last Monte Carlo campaign represented a huge computational effort, since several hundreds of telescope positions have been simulated, while for future instrument response function simulations, only the operating telescopes will be considered. In particular, during the last 18 months, about 2 PB of Monte Carlo data have been produced and processed with different analysis chains, with a corresponding overall CPU consumption of about 125 M HS06 hours. In these proceedings, we describe the employed computing model, based on the use of grid resources, as well as the production system setup, which relies on the DIRAC interware. Finally, we present the envisaged evolutions of the CTA production system for the off-line data processing during CTA operations and the instrument response function simulations.

Parameter optimization on the convergence surface of path simulations

NASA Astrophysics Data System (ADS)

Chandrasekaran, Srinivas Niranj

Computational treatments of protein conformational changes tend to focus on the trajectories themselves, despite the fact that it is the transition state structures that contain information about the barriers that impose multi-state behavior. PATH is an algorithm that computes a transition pathway between two protein crystal structures, along with the transition state structure, by minimizing the Onsager-Machlup action functional. It is rapid but depends on several unknown input parameters whose range of different values can potentially generate different transition-state structures. Transition-state structures arising from different input parameters cannot be uniquely compared with those generated by other methods. I outline modifications that I have made to the PATH algorithm that estimates these input parameters in a manner that circumvents these difficulties, and describe two complementary tests that validate the transition-state structures found by the PATH algorithm. First, I show that although the PATH algorithm and two other approaches to computing transition pathways produce different low-energy structures connecting the initial and final ground-states with the transition state, all three methods agree closely on the configurations of their transition states. Second, I show that the PATH transition states are close to the saddle points of free-energy surfaces connecting initial and final states generated by replica-exchange Discrete Molecular Dynamics simulations. I show that aromatic side-chain rearrangements create similar potential energy barriers in the transition-state structures identified by PATH for a signaling protein, a contractile protein, and an enzyme. Finally, I observed, but cannot account for, the fact that trajectories obtained for all-atom and Calpha-only simulations identify transition state structures in which the Calpha atoms are in essentially the same positions. The consistency between transition-state structures derived by different algorithms for unrelated protein systems argues that although functionally important protein conformational change trajectories are to a degree stochastic, they nonetheless pass through a well-defined transition state whose detailed structural properties can rapidly be identified using PATH. In the end, I outline the strategies that could enhance the efficiency and applicability of PATH.

Observer efficiency in discrimination tasks simulating malignant and benign breast lesions imaged with ultrasound

PubMed Central

Abbey, Craig K.; Zemp, Roger J.; Liu, Jie; Lindfors, Karen K.; Insana, Michael F.

2009-01-01

We investigate and extend the ideal observer methodology developed by Smith and Wagner to detection and discrimination tasks related to breast sonography. We provide a numerical approach for evaluating the ideal observer acting on radio-frequency (RF) frame data, which involves inversion of large nonstationary covariance matrices, and we describe a power-series approach to computing this inverse. Considering a truncated power series suggests that the RF data be Wiener-filtered before forming the final envelope image. We have compared human performance for Wiener-filtered and conventional B-mode envelope images using psychophysical studies for 5 tasks related to breast cancer classification. We find significant improvements in visual detection and discrimination efficiency in four of these five tasks. We also use the Smith-Wagner approach to distinguish between human and processing inefficiencies, and find that generally the principle limitation comes from the information lost in computing the final envelope image. PMID:16468454

Study of Natural Fiber Breakage during Composite Processing

NASA Astrophysics Data System (ADS)

Quijano-Solis, Carlos Jafet

Biofiber-thermoplastic composites have gained considerable importance in the last century. To provide mechanical reinforcement to the polymer, fibers must be larger than a critical aspect ratio (length-to-width ratio). However, biofibers undergo breakage in length or width during processing, affecting their final aspect ratio in the composites. In this study, influence on biofiber breakage by factors related to processing conditions, fiber morphology and the flow type was investigated through: a) experiments using an internal mixer, a twin-screw extruder (TSE) or a capillary rheometer; and b) a Monte Carlo computer simulation. Composites of thermomechanical fibers of aspen or wheat straw mixed with polypropylene were studied. Internal mixer experiments analyzed wheat straw and two batches of aspen fibers, named AL and AS. AL fibers had longer average length. Processing variables included the temperature, rotors speed and fiber concentration. TSE experiments studied AL and AS fiber composites under various screws speeds, temperatures and feeding rates of the polymer and fibers. Capillary rheometers experiments determined AL fiber breakage in shear and elongational flows for composites processed at different concentrations, temperatures, and strain rates. Finally, the internal mixer experimental results where compared to Monte Carlo simulation predictions. The simulation focused on fiber length breakage due to fiber-polymer interactions. Internal mixer results showed that final fiber average length depended almost solely on processing conditions while final fiber average width depended on both processing conditions and initial fiber morphology. In the TSE, processing conditions as well as initial fiber length influenced final average length. TSE results showed that the fiber concentration regime seems to influence the effect of processing variables on fiber breakage. Capillary rheometer experiments demonstrated that biofiber breakage happens in both elongational and shear flows. In some cases, percentage of biofiber breakage in elongational flow is higher. In general, simulation predictions of final average lengths were in good agreement with experiments, indicating the importance of fiber-polymer interactions on fiber breakage. The largest discrepancies were obtained at higher fiber concentration composites; these differences might be resolved, in future simulations, by including the effect of fiber-fiber interactions.

Process Modeling and Validation for Metal Big Area Additive Manufacturing

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

Simunovic, Srdjan; Nycz, Andrzej; Noakes, Mark W.

Metal Big Area Additive Manufacturing (mBAAM) is a new additive manufacturing (AM) technology based on the metal arc welding. A continuously fed metal wire is melted by an electric arc that forms between the wire and the substrate, and deposited in the form of a bead of molten metal along the predetermined path. Objects are manufactured one layer at a time starting from the base plate. The final properties of the manufactured object are dependent on its geometry and the metal deposition path, in addition to depending on the basic welding process parameters. Computational modeling can be used to acceleratemore » the development of the mBAAM technology as well as a design and optimization tool for the actual manufacturing process. We have developed a finite element method simulation framework for mBAAM using the new features of software ABAQUS. The computational simulation of material deposition with heat transfer is performed first, followed by the structural analysis based on the temperature history for predicting the final deformation and stress state. In this formulation, we assume that two physics phenomena are coupled in only one direction, i.e. the temperatures are driving the deformation and internal stresses, but their feedback on the temperatures is negligible. The experiment instrumentation (measurement types, sensor types, sensor locations, sensor placements, measurement intervals) and the measurements are presented. The temperatures and distortions from the simulations show good correlation with experimental measurements. Ongoing modeling work is also briefly discussed.« less

The Neutrino: A Better Understanding Through Astrophysics: Final Report

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

Kneller, James P.

The final report for the award "The Neutrino: A Better Understanding Through Astrophysics" is given. The goals of the work were the following: to construct new theoretical approaches to the problem of neutrino propagation in media including where neutrino-neutrino interactions are important; to pioneer the use of new approaches, including super-scattering operators, for the evolution of neutrino thermal and statistical ensembles; to implement these new approaches in computer codes to study neutrino evolution in supernovae and other hot, dense environments; to increase the realism of simulated signals of a Galactic supernovae neutrino burst in current and future neutrino detectors; tomore » study the simulated signals to determine the ability to extract information on the missing neutrino mixing parameters and the dynamics of the supernova explosion; and to study sterile neutrinos and non-standard interactions of neutrinos in supernovae and their effect upon the signal. Accomplishments made in these areas are described.« less

On the computational modeling of the viscosity of colloidal dispersions and its relation with basic molecular interactions

NASA Astrophysics Data System (ADS)

Gama Goicochea, A.; Balderas Altamirano, M. A.; Lopez-Esparza, R.; Waldo-Mendoza, Miguel A.; Perez, E.

2015-09-01

The connection between fundamental interactions acting in molecules in a fluid and macroscopically measured properties, such as the viscosity between colloidal particles coated with polymers, is studied here. The role that hydrodynamic and Brownian forces play in colloidal dispersions is also discussed. It is argued that many-body systems in which all these interactions take place can be accurately solved using computational simulation tools. One of those modern tools is the technique known as dissipative particle dynamics, which incorporates Brownian and hydrodynamic forces, as well as basic conservative interactions. A case study is reported, as an example of the applications of this technique, which consists of the prediction of the viscosity and friction between two opposing parallel surfaces covered with polymer chains, under the influence of a steady flow. This work is intended to serve as an introduction to the subject of colloidal dispersions and computer simulations, for final-year undergraduate students and beginning graduate students who are interested in beginning research in soft matter systems. To that end, a computational code is included that students can use right away to study complex fluids in equilibrium.

Combinatorial Algorithms to Enable Computational Science and Engineering: Work from the CSCAPES Institute

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

Boman, Erik G.; Catalyurek, Umit V.; Chevalier, Cedric

2015-01-16

This final progress report summarizes the work accomplished at the Combinatorial Scientific Computing and Petascale Simulations Institute. We developed Zoltan, a parallel mesh partitioning library that made use of accurate hypergraph models to provide load balancing in mesh-based computations. We developed several graph coloring algorithms for computing Jacobian and Hessian matrices and organized them into a software package called ColPack. We developed parallel algorithms for graph coloring and graph matching problems, and also designed multi-scale graph algorithms. Three PhD students graduated, six more are continuing their PhD studies, and four postdoctoral scholars were advised. Six of these students and Fellowsmore » have joined DOE Labs (Sandia, Berkeley), as staff scientists or as postdoctoral scientists. We also organized the SIAM Workshop on Combinatorial Scientific Computing (CSC) in 2007, 2009, and 2011 to continue to foster the CSC community.« less

Real-time simulation of the retina allowing visualization of each processing stage

NASA Astrophysics Data System (ADS)

Teeters, Jeffrey L.; Werblin, Frank S.

1991-08-01

The retina computes to let us see, but can we see the retina compute? Until now, the answer has been no, because the unconscious nature of the processing hides it from our view. Here the authors describe a method of seeing computations performed throughout the retina. This is achieved by using neurophysiological data to construct a model of the retina, and using a special-purpose image processing computer (PIPE) to implement the model in real time. Processing in the model is organized into stages corresponding to computations performed by each retinal cell type. The final stage is the transient (change detecting) ganglion cell. A CCD camera forms the input image, and the activity of a selected retinal cell type is the output which is displayed on a TV monitor. By changing the retina cell driving the monitor, the progressive transformations of the image by the retina can be observed. These simulations demonstrate the ubiquitous presence of temporal and spatial variations in the patterns of activity generated by the retina which are fed into the brain. The dynamical aspects make these patterns very different from those generated by the common DOG (Difference of Gaussian) model of receptive field. Because the retina is so successful in biological vision systems, the processing described here may be useful in machine vision.

Simulating coupled dynamics of a rigid-flexible multibody system and compressible fluid

NASA Astrophysics Data System (ADS)

Hu, Wei; Tian, Qiang; Hu, HaiYan

2018-04-01

As a subsequent work of previous studies of authors, a new parallel computation approach is proposed to simulate the coupled dynamics of a rigid-flexible multibody system and compressible fluid. In this approach, the smoothed particle hydrodynamics (SPH) method is used to model the compressible fluid, the natural coordinate formulation (NCF) and absolute nodal coordinate formulation (ANCF) are used to model the rigid and flexible bodies, respectively. In order to model the compressible fluid properly and efficiently via SPH method, three measures are taken as follows. The first is to use the Riemann solver to cope with the fluid compressibility, the second is to define virtual particles of SPH to model the dynamic interaction between the fluid and the multibody system, and the third is to impose the boundary conditions of periodical inflow and outflow to reduce the number of SPH particles involved in the computation process. Afterwards, a parallel computation strategy is proposed based on the graphics processing unit (GPU) to detect the neighboring SPH particles and to solve the dynamic equations of SPH particles in order to improve the computation efficiency. Meanwhile, the generalized-alpha algorithm is used to solve the dynamic equations of the multibody system. Finally, four case studies are given to validate the proposed parallel computation approach.

Nonlinear simulations with and computational issues for NIMROD

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

Sovinec, C R

The NIMROD (Non-Ideal Magnetohydrodynamics with Rotation, Open Discussion) code development project was commissioned by the US Department of Energy in February, 1996 to provide the fusion research community with a computational tool for studying low-frequency behavior in experiments. Specific problems of interest include the neoclassical evolution of magnetic islands and the nonlinear behavior of tearing modes in the presence of rotation and nonideal walls in tokamaks; they also include topics relevant to innovative confinement concepts such as magnetic turbulence. Besides having physics models appropriate for these phenomena, an additional requirement is the ability to perform the computations in realistic geometries.more » The NIMROD Team is using contemporary management and computational methods to develop a computational tool for investigating low-frequency behavior in plasma fusion experiments. The authors intend to make the code freely available, and are taking steps to make it as easy to learn and use as possible. An example application for NIMROD is the nonlinear toroidal RFP simulation--the first in a series to investigate how toroidal geometry affects MHD activity in RFPs. Finally, the most important issue facing the project is execution time, and they are exploring better matrix solvers and a better parallel decomposition to address this.« less

Non-Adiabatic Molecular Dynamics Methods for Materials Discovery

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

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

2017-04-04

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

NVU dynamics. I. Geodesic motion on the constant-potential-energy hypersurface.

PubMed

Ingebrigtsen, Trond S; Toxvaerd, Søren; Heilmann, Ole J; Schrøder, Thomas B; Dyre, Jeppe C

2011-09-14

An algorithm is derived for computer simulation of geodesics on the constant-potential-energy hypersurface of a system of N classical particles. First, a basic time-reversible geodesic algorithm is derived by discretizing the geodesic stationarity condition and implementing the constant-potential-energy constraint via standard Lagrangian multipliers. The basic NVU algorithm is tested by single-precision computer simulations of the Lennard-Jones liquid. Excellent numerical stability is obtained if the force cutoff is smoothed and the two initial configurations have identical potential energy within machine precision. Nevertheless, just as for NVE algorithms, stabilizers are needed for very long runs in order to compensate for the accumulation of numerical errors that eventually lead to "entropic drift" of the potential energy towards higher values. A modification of the basic NVU algorithm is introduced that ensures potential-energy and step-length conservation; center-of-mass drift is also eliminated. Analytical arguments confirmed by simulations demonstrate that the modified NVU algorithm is absolutely stable. Finally, we present simulations showing that the NVU algorithm and the standard leap-frog NVE algorithm have identical radial distribution functions for the Lennard-Jones liquid. © 2011 American Institute of Physics

Computational modeling of optical projection tomographic microscopy using the finite difference time domain method.

PubMed

Coe, Ryan L; Seibel, Eric J

2012-12-01

We present a method for modeling image formation in optical projection tomographic microscopy (OPTM) using high numerical aperture (NA) condensers and objectives. Similar to techniques used in computed tomography, OPTM produces three-dimensional, reconstructed images of single cells from two-dimensional projections. The model is capable of simulating axial scanning of a microscope objective to produce projections, which are reconstructed using filtered backprojection. Simulation of optical scattering in transmission optical microscopy is designed to analyze all aspects of OPTM image formation, such as degree of specimen staining, refractive-index matching, and objective scanning. In this preliminary work, a set of simulations is performed to examine the effect of changing the condenser NA, objective scan range, and complex refractive index on the final reconstruction of a microshell with an outer radius of 1.5 μm and an inner radius of 0.9 μm. The model lays the groundwork for optimizing OPTM imaging parameters and triaging efforts to further improve the overall system design. As the model is expanded in the future, it will be used to simulate a more realistic cell, which could lead to even greater impact.

Influence of the arc plasma parameters on the weld pool profile in TIG welding

NASA Astrophysics Data System (ADS)

Toropchin, A.; Frolov, V.; Pipa, A. V.; Kozakov, R.; Uhrlandt, D.

2014-11-01

Magneto-hydrodynamic simulations of the arc and fluid simulations of the weld pool can be beneficial in the analysis and further development of arc welding processes and welding machines. However, the appropriate coupling of arc and weld pool simulations needs further improvement. The tungsten inert gas (TIG) welding process is investigated by simulations including the weld pool. Experiments with optical diagnostics are used for the validation. A coupled computational model of the arc and the weld pool is developed using the software ANSYS CFX. The weld pool model considers the forces acting on the motion of the melt inside and on the surface of the pool, such as Marangoni, drag, electromagnetic forces and buoyancy. The experimental work includes analysis of cross-sections of the workpieces, highspeed video images and spectroscopic measurements. Experiments and calculations have been performed for various currents, distances between electrode and workpiece and nozzle diameters. The studies show the significant impact of material properties like surface tension dependence on temperature as well as of the arc structure on the weld pool behaviour and finally the weld seam depth. The experimental weld pool profiles and plasma temperatures are in good agreement with computational results.

A Secure and Verifiable Outsourced Access Control Scheme in Fog-Cloud Computing

PubMed Central

Fan, Kai; Wang, Junxiong; Wang, Xin; Li, Hui; Yang, Yintang

2017-01-01

With the rapid development of big data and Internet of things (IOT), the number of networking devices and data volume are increasing dramatically. Fog computing, which extends cloud computing to the edge of the network can effectively solve the bottleneck problems of data transmission and data storage. However, security and privacy challenges are also arising in the fog-cloud computing environment. Ciphertext-policy attribute-based encryption (CP-ABE) can be adopted to realize data access control in fog-cloud computing systems. In this paper, we propose a verifiable outsourced multi-authority access control scheme, named VO-MAACS. In our construction, most encryption and decryption computations are outsourced to fog devices and the computation results can be verified by using our verification method. Meanwhile, to address the revocation issue, we design an efficient user and attribute revocation method for it. Finally, analysis and simulation results show that our scheme is both secure and highly efficient. PMID:28737733

Fitting neuron models to spike trains.

PubMed

Rossant, Cyrille; Goodman, Dan F M; Fontaine, Bertrand; Platkiewicz, Jonathan; Magnusson, Anna K; Brette, Romain

2011-01-01

Computational modeling is increasingly used to understand the function of neural circuits in systems neuroscience. These studies require models of individual neurons with realistic input-output properties. Recently, it was found that spiking models can accurately predict the precisely timed spike trains produced by cortical neurons in response to somatically injected currents, if properly fitted. This requires fitting techniques that are efficient and flexible enough to easily test different candidate models. We present a generic solution, based on the Brian simulator (a neural network simulator in Python), which allows the user to define and fit arbitrary neuron models to electrophysiological recordings. It relies on vectorization and parallel computing techniques to achieve efficiency. We demonstrate its use on neural recordings in the barrel cortex and in the auditory brainstem, and confirm that simple adaptive spiking models can accurately predict the response of cortical neurons. Finally, we show how a complex multicompartmental model can be reduced to a simple effective spiking model.

Protein Dynamics from NMR and Computer Simulation

NASA Astrophysics Data System (ADS)

Wu, Qiong; Kravchenko, Olga; Kemple, Marvin; Likic, Vladimir; Klimtchuk, Elena; Prendergast, Franklyn

2002-03-01

Proteins exhibit internal motions from the millisecond to sub-nanosecond time scale. The challenge is to relate these internal motions to biological function. A strategy to address this aim is to apply a combination of several techniques including high-resolution NMR, computer simulation of molecular dynamics (MD), molecular graphics, and finally molecular biology, the latter to generate appropriate samples. Two difficulties that arise are: (1) the time scale which is most directly biologically relevant (ms to μs) is not readily accessible by these techniques and (2) the techniques focus on local and not collective motions. We will outline methods using ^13C-NMR to help alleviate the second problem, as applied to intestinal fatty acid binding protein, a relatively small intracellular protein believed to be involved in fatty acid transport and metabolism. This work is supported in part by PHS Grant GM34847 (FGP) and by a fellowship from the American Heart Association (QW).

The distributed production system of the SuperB project: description and results

NASA Astrophysics Data System (ADS)

Brown, D.; Corvo, M.; Di Simone, A.; Fella, A.; Luppi, E.; Paoloni, E.; Stroili, R.; Tomassetti, L.

2011-12-01

The SuperB experiment needs large samples of MonteCarlo simulated events in order to finalize the detector design and to estimate the data analysis performances. The requirements are beyond the capabilities of a single computing farm, so a distributed production model capable of exploiting the existing HEP worldwide distributed computing infrastructure is needed. In this paper we describe the set of tools that have been developed to manage the production of the required simulated events. The production of events follows three main phases: distribution of input data files to the remote site Storage Elements (SE); job submission, via SuperB GANGA interface, to all available remote sites; output files transfer to CNAF repository. The job workflow includes procedures for consistency checking, monitoring, data handling and bookkeeping. A replication mechanism allows storing the job output on the local site SE. Results from 2010 official productions are reported.

The Multi-Step CADIS method for shutdown dose rate calculations and uncertainty propagation

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

Ibrahim, Ahmad M.; Peplow, Douglas E.; Grove, Robert E.

2015-12-01

Shutdown dose rate (SDDR) analysis requires (a) a neutron transport calculation to estimate neutron flux fields, (b) an activation calculation to compute radionuclide inventories and associated photon sources, and (c) a photon transport calculation to estimate final SDDR. In some applications, accurate full-scale Monte Carlo (MC) SDDR simulations are needed for very large systems with massive amounts of shielding materials. However, these simulations are impractical because calculation of space- and energy-dependent neutron fluxes throughout the structural materials is needed to estimate distribution of radioisotopes causing the SDDR. Biasing the neutron MC calculation using an importance function is not simple becausemore » it is difficult to explicitly express the response function, which depends on subsequent computational steps. Furthermore, the typical SDDR calculations do not consider how uncertainties in MC neutron calculation impact SDDR uncertainty, even though MC neutron calculation uncertainties usually dominate SDDR uncertainty.« less

Perspectives in numerical astrophysics:

NASA Astrophysics Data System (ADS)

Reverdy, V.

2016-12-01

In this discussion paper, we investigate the current and future status of numerical astrophysics and highlight key questions concerning the transition to the exascale era. We first discuss the fact that one of the main motivation behind high performance simulations should not be the reproduction of observational or experimental data, but the understanding of the emergence of complexity from fundamental laws. This motivation is put into perspective regarding the quest for more computational power and we argue that extra computational resources can be used to gain in abstraction. Then, the readiness level of present-day simulation codes in regard to upcoming exascale architecture is examined and two major challenges are raised concerning both the central role of data movement for performances and the growing complexity of codes. Software architecture is finally presented as a key component to make the most of upcoming architectures while solving original physics problems.

OpenKIM - Building a Knowledgebase of Interatomic Models

NASA Astrophysics Data System (ADS)

Bierbaum, Matthew; Tadmor, Ellad; Elliott, Ryan; Wennblom, Trevor; Alemi, Alexander; Chen, Yan-Jiun; Karls, Daniel; Ludvik, Adam; Sethna, James

2014-03-01

The Knowledgebase of Interatomic Models (KIM) is an effort by the computational materials community to provide a standard interface for the development, characterization, and use of interatomic potentials. The KIM project has developed an API between simulation codes and interatomic models written in several different languages including C, Fortran, and Python. This interface is already supported in popular simulation environments such as LAMMPS and ASE, giving quick access to over a hundred compatible potentials that have been contributed so far. To compare and characterize models, we have developed a computational processing pipeline which automatically runs a series of tests for each model in the system, such as phonon dispersion relations and elastic constant calculations. To view the data from these tests, we created a rich set of interactive visualization tools located online. Finally, we created a Web repository to store and share these potentials, tests, and visualizations which can be found at https://openkim.org along with futher information.

Lattice Boltzmann simulation of antiplane shear loading of a stationary crack

NASA Astrophysics Data System (ADS)

Schlüter, Alexander; Kuhn, Charlotte; Müller, Ralf

2018-01-01

In this work, the lattice Boltzmann method is applied to study the dynamic behaviour of linear elastic solids under antiplane shear deformation. In this case, the governing set of partial differential equations reduces to a scalar wave equation for the out of plane displacement in a two dimensional domain. The lattice Boltzmann approach developed by Guangwu (J Comput Phys 161(1):61-69, 2000) in 2006 is used to solve the problem numerically. Some aspects of the scheme are highlighted, including the treatment of the boundary conditions. Subsequently, the performance of the lattice Boltzmann scheme is tested for a stationary crack problem for which an analytic solution exists. The treatment of cracks is new compared to the examples that are discussed in Guangwu's work. Furthermore, the lattice Boltzmann simulations are compared to finite element computations. Finally, the influence of the lattice Boltzmann relaxation parameter on the stability of the scheme is illustrated.

NMR relaxation rate in quasi one-dimensional antiferromagnets

NASA Astrophysics Data System (ADS)

Capponi, Sylvain; Dupont, Maxime; Laflorencie, Nicolas; Sengupta, Pinaki; Shao, Hui; Sandvik, Anders W.

We compare results of different numerical approaches to compute the NMR relaxation rate 1 /T1 in quasi one-dimensional (1d) antiferromagnets. In the purely 1d regime, recent numerical simulations using DMRG have provided the full crossover behavior from classical regime at high temperature to universal Tomonaga-Luttinger liquid at low-energy (in the gapless case) or activated behavior (in the gapped case). For quasi 1d models, we can use mean-field approaches to reduce the problem to a 1d one that can be studied using DMRG. But in some cases, we can also simulate the full microscopic model using quantum Monte-Carlo techniques. This allows to compute dynamical correlations in imaginary time and we will discuss recent advances to perform stochastic analytic continuation to get real frequency spectra. Finally, we connect our results to experiments on various quasi 1d materials.

Mechanics of airflow in the human nasal airways.

PubMed

Doorly, D J; Taylor, D J; Schroter, R C

2008-11-30

The mechanics of airflow in the human nasal airways is reviewed, drawing on the findings of experimental and computational model studies. Modelling inevitably requires simplifications and assumptions, particularly given the complexity of the nasal airways. The processes entailed in modelling the nasal airways (from defining the model, to its production and, finally, validating the results) is critically examined, both for physical models and for computational simulations. Uncertainty still surrounds the appropriateness of the various assumptions made in modelling, particularly with regard to the nature of flow. New results are presented in which high-speed particle image velocimetry (PIV) and direct numerical simulation are applied to investigate the development of flow instability in the nasal cavity. These illustrate some of the improved capabilities afforded by technological developments for future model studies. The need for further improvements in characterising airway geometry and flow together with promising new methods are briefly discussed.

Computer simulation of reservoir depletion and oil flow from the Macondo well following the Deepwater Horizon blowout

USGS Publications Warehouse

Hsieh, Paul

2010-01-01

This report describes the application of a computer model to simulate reservoir depletion and oil flow from the Macondo well following the Deepwater Horizon blowout. Reservoir and fluid data used for model development are based on (1) information released in BP's investigation report of the incident, (2) information provided by BP personnel during meetings in Houston, Texas, and (3) calibration by history matching to shut-in pressures measured in the capping stack during the Well Integrity Test. The model is able to closely match the measured shut-in pressures. In the simulation of the 86-day period from the blowout to shut in, the simulated reservoir pressure at the well face declines from the initial reservoir pressure of 11,850 pounds per square inch (psi) to 9,400 psi. After shut in, the simulated reservoir pressure recovers to a final value of 10,300 psi. The pressure does not recover back to the initial pressure owing to reservoir depletion caused by 86 days of oil discharge. The simulated oil flow rate declines from 63,600 stock tank barrels per day just after the Deepwater Horizon blowout to 52,600 stock tank barrels per day just prior to shut in. The simulated total volume of oil discharged is 4.92 million stock tank barrels. The overall uncertainty in the simulated flow rates and total volume of oil discharged is estimated to be + or - 10 percent.

Projection matrix acquisition for cone-beam computed tomography iterative reconstruction

NASA Astrophysics Data System (ADS)

Yang, Fuqiang; Zhang, Dinghua; Huang, Kuidong; Shi, Wenlong; Zhang, Caixin; Gao, Zongzhao

2017-02-01

Projection matrix is an essential and time-consuming part in computed tomography (CT) iterative reconstruction. In this article a novel calculation algorithm of three-dimensional (3D) projection matrix is proposed to quickly acquire the matrix for cone-beam CT (CBCT). The CT data needed to be reconstructed is considered as consisting of the three orthogonal sets of equally spaced and parallel planes, rather than the individual voxels. After getting the intersections the rays with the surfaces of the voxels, the coordinate points and vertex is compared to obtain the index value that the ray traversed. Without considering ray-slope to voxel, it just need comparing the position of two points. Finally, the computer simulation is used to verify the effectiveness of the algorithm.

An FDTD-based computer simulation platform for shock wave propagation in electrohydraulic lithotripsy.

PubMed

Yılmaz, Bülent; Çiftçi, Emre

2013-06-01

Extracorporeal Shock Wave Lithotripsy (ESWL) is based on disintegration of the kidney stone by delivering high-energy shock waves that are created outside the body and transmitted through the skin and body tissues. Nowadays high-energy shock waves are also used in orthopedic operations and investigated to be used in the treatment of myocardial infarction and cancer. Because of these new application areas novel lithotriptor designs are needed for different kinds of treatment strategies. In this study our aim was to develop a versatile computer simulation environment which would give the device designers working on various medical applications that use shock wave principle a substantial amount of flexibility while testing the effects of new parameters such as reflector size, material properties of the medium, water temperature, and different clinical scenarios. For this purpose, we created a finite-difference time-domain (FDTD)-based computational model in which most of the physical system parameters were defined as an input and/or as a variable in the simulations. We constructed a realistic computational model of a commercial electrohydraulic lithotriptor and optimized our simulation program using the results that were obtained by the manufacturer in an experimental setup. We, then, compared the simulation results with the results from an experimental setup in which oxygen level in water was varied. Finally, we studied the effects of changing the input parameters like ellipsoid size and material, temperature change in the wave propagation media, and shock wave source point misalignment. The simulation results were consistent with the experimental results and expected effects of variation in physical parameters of the system. The results of this study encourage further investigation and provide adequate evidence that the numerical modeling of a shock wave therapy system is feasible and can provide a practical means to test novel ideas in new device design procedures. Copyright © 2012 Elsevier Ireland Ltd. All rights reserved.

A haptic interface for virtual simulation of endoscopic surgery.

PubMed

Rosenberg, L B; Stredney, D

1996-01-01

Virtual reality can be described as a convincingly realistic and naturally interactive simulation in which the user is given a first person illusion of being immersed within a computer generated environment While virtual reality systems offer great potential to reduce the cost and increase the quality of medical training, many technical challenges must be overcome before such simulation platforms offer effective alternatives to more traditional training means. A primary challenge in developing effective virtual reality systems is designing the human interface hardware which allows rich sensory information to be presented to users in natural ways. When simulating a given manual procedure, task specific human interface requirements dictate task specific human interface hardware. The following paper explores the design of human interface hardware that satisfies the task specific requirements of virtual reality simulation of Endoscopic surgical procedures. Design parameters were derived through direct cadaver studies and interviews with surgeons. Final hardware design is presented.

Qualitative, semi-quantitative, and quantitative simulation of the osmoregulation system in yeast.

PubMed

Pang, Wei; Coghill, George M

2015-05-01

In this paper we demonstrate how Morven, a computational framework which can perform qualitative, semi-quantitative, and quantitative simulation of dynamical systems using the same model formalism, is applied to study the osmotic stress response pathway in yeast. First the Morven framework itself is briefly introduced in terms of the model formalism employed and output format. We then built a qualitative model for the biophysical process of the osmoregulation in yeast, and a global qualitative-level picture was obtained through qualitative simulation of this model. Furthermore, we constructed a Morven model based on existing quantitative model of the osmoregulation system. This model was then simulated qualitatively, semi-quantitatively, and quantitatively. The obtained simulation results are presented with an analysis. Finally the future development of the Morven framework for modelling the dynamic biological systems is discussed. Copyright © 2015 The Authors. Published by Elsevier Ireland Ltd.. All rights reserved.

Optimally analyzing and implementing of bolt fittings in steel structure based on ANSYS

NASA Astrophysics Data System (ADS)

Han, Na; Song, Shuangyang; Cui, Yan; Wu, Yongchun

2018-03-01

ANSYS simulation software for its excellent performance become outstanding one in Computer-aided Engineering (CAE) family, it is committed to the innovation of engineering simulation to help users to shorten the design process. First, a typical procedure to implement CAE was design. The framework of structural numerical analysis on ANSYS Technology was proposed. Then, A optimally analyzing and implementing of bolt fittings in beam-column join of steel structure was implemented by ANSYS, which was display the cloud chart of XY-shear stress, the cloud chart of YZ-shear stress and the cloud chart of Y component of stress. Finally, ANSYS software simulating results was compared with the measured results by the experiment. The result of ANSYS simulating and analyzing is reliable, efficient and optical. In above process, a structural performance's numerical simulating and analyzing model were explored for engineering enterprises' practice.

Systems modeling and simulation applications for critical care medicine

PubMed Central

2012-01-01

Critical care delivery is a complex, expensive, error prone, medical specialty and remains the focal point of major improvement efforts in healthcare delivery. Various modeling and simulation techniques offer unique opportunities to better understand the interactions between clinical physiology and care delivery. The novel insights gained from the systems perspective can then be used to develop and test new treatment strategies and make critical care delivery more efficient and effective. However, modeling and simulation applications in critical care remain underutilized. This article provides an overview of major computer-based simulation techniques as applied to critical care medicine. We provide three application examples of different simulation techniques, including a) pathophysiological model of acute lung injury, b) process modeling of critical care delivery, and c) an agent-based model to study interaction between pathophysiology and healthcare delivery. Finally, we identify certain challenges to, and opportunities for, future research in the area. PMID:22703718

Sensitivity Analysis and Optimization of Enclosure Radiation with Applications to Crystal Growth

NASA Technical Reports Server (NTRS)

Tiller, Michael M.

1995-01-01

In engineering, simulation software is often used as a convenient means for carrying out experiments to evaluate physical systems. The benefit of using simulations as 'numerical' experiments is that the experimental conditions can be easily modified and repeated at much lower cost than the comparable physical experiment. The goal of these experiments is to 'improve' the process or result of the experiment. In most cases, the computational experiments employ the same trial and error approach as their physical counterparts. When using this approach for complex systems, the cause and effect relationship of the system may never be fully understood and efficient strategies for improvement never utilized. However, it is possible when running simulations to accurately and efficiently determine the sensitivity of the system results with respect to simulation to accurately and efficiently determine the sensitivity of the system results with respect to simulation parameters (e.g., initial conditions, boundary conditions, and material properties) by manipulating the underlying computations. This results in a better understanding of the system dynamics and gives us efficient means to improve processing conditions. We begin by discussing the steps involved in performing simulations. Then we consider how sensitivity information about simulation results can be obtained and ways this information may be used to improve the process or result of the experiment. Next, we discuss optimization and the efficient algorithms which use sensitivity information. We draw on all this information to propose a generalized approach for integrating simulation and optimization, with an emphasis on software programming issues. After discussing our approach to simulation and optimization we consider an application involving crystal growth. This application is interesting because it includes radiative heat transfer. We discuss the computation of radiative new factors and the impact this mode of heat transfer has on our approach. Finally, we will demonstrate the results of our optimization.

Brownian dynamics simulations with stiff finitely extensible nonlinear elastic-Fraenkel springs as approximations to rods in bead-rod models.

PubMed

Hsieh, Chih-Chen; Jain, Semant; Larson, Ronald G

2006-01-28

A very stiff finitely extensible nonlinear elastic (FENE)-Fraenkel spring is proposed to replace the rigid rod in the bead-rod model. This allows the adoption of a fast predictor-corrector method so that large time steps can be taken in Brownian dynamics (BD) simulations without over- or understretching the stiff springs. In contrast to the simple bead-rod model, BD simulations with beads and FENE-Fraenkel (FF) springs yield a random-walk configuration at equilibrium. We compare the simulation results of the free-draining bead-FF-spring model with those for the bead-rod model in relaxation, start-up of uniaxial extensional, and simple shear flows, and find that both methods generate nearly identical results. The computational cost per time step for a free-draining BD simulation with the proposed bead-FF-spring model is about twice as high as the traditional bead-rod model with the midpoint algorithm of Liu [J. Chem. Phys. 90, 5826 (1989)]. Nevertheless, computations with the bead-FF-spring model are as efficient as those with the bead-rod model in extensional flow because the former allows larger time steps. Moreover, the Brownian contribution to the stress for the bead-FF-spring model is isotropic and therefore simplifies the calculation of the polymer stresses. In addition, hydrodynamic interaction can more easily be incorporated into the bead-FF-spring model than into the bead-rod model since the metric force arising from the non-Cartesian coordinates used in bead-rod simulations is absent from bead-spring simulations. Finally, with our newly developed bead-FF-spring model, existing computer codes for the bead-spring models can trivially be converted to ones for effective bead-rod simulations merely by replacing the usual FENE or Cohen spring law with a FENE-Fraenkel law, and this convertibility provides a very convenient way to perform multiscale BD simulations.

Analysis of Gas-Particle Flows through Multi-Scale Simulations

NASA Astrophysics Data System (ADS)

Gu, Yile

Multi-scale structures are inherent in gas-solid flows, which render the modeling efforts challenging. On one hand, detailed simulations where the fine structures are resolved and particle properties can be directly specified can account for complex flow behaviors, but they are too computationally expensive to apply for larger systems. On the other hand, coarse-grained simulations demand much less computations but they necessitate constitutive models which are often not readily available for given particle properties. The present study focuses on addressing this issue, as it seeks to provide a general framework through which one can obtain the required constitutive models from detailed simulations. To demonstrate the viability of this general framework in which closures can be proposed for different particle properties, we focus on the van der Waals force of interaction between particles. We start with Computational Fluid Dynamics (CFD) - Discrete Element Method (DEM) simulations where the fine structures are resolved and van der Waals force between particles can be directly specified, and obtain closures for stress and drag that are required for coarse-grained simulations. Specifically, we develop a new cohesion model that appropriately accounts for van der Waals force between particles to be used for CFD-DEM simulations. We then validate this cohesion model and the CFD-DEM approach by showing that it can qualitatively capture experimental results where the addition of small particles to gas fluidization reduces bubble sizes. Based on the DEM and CFD-DEM simulation results, we propose stress models that account for the van der Waals force between particles. Finally, we apply machine learning, specifically neural networks, to obtain a drag model that captures the effects from fine structures and inter-particle cohesion. We show that this novel approach using neural networks, which can be readily applied for other closures other than drag here, can take advantage of the large amount of data generated from simulations, and therefore offer superior modeling performance over traditional approaches.

Brownian dynamics simulations with stiff finitely extensible nonlinear elastic-Fraenkel springs as approximations to rods in bead-rod models

NASA Astrophysics Data System (ADS)

Hsieh, Chih-Chen; Jain, Semant; Larson, Ronald G.

2006-01-01

A very stiff finitely extensible nonlinear elastic (FENE)-Fraenkel spring is proposed to replace the rigid rod in the bead-rod model. This allows the adoption of a fast predictor-corrector method so that large time steps can be taken in Brownian dynamics (BD) simulations without over- or understretching the stiff springs. In contrast to the simple bead-rod model, BD simulations with beads and FENE-Fraenkel (FF) springs yield a random-walk configuration at equilibrium. We compare the simulation results of the free-draining bead-FF-spring model with those for the bead-rod model in relaxation, start-up of uniaxial extensional, and simple shear flows, and find that both methods generate nearly identical results. The computational cost per time step for a free-draining BD simulation with the proposed bead-FF-spring model is about twice as high as the traditional bead-rod model with the midpoint algorithm of Liu [J. Chem. Phys. 90, 5826 (1989)]. Nevertheless, computations with the bead-FF-spring model are as efficient as those with the bead-rod model in extensional flow because the former allows larger time steps. Moreover, the Brownian contribution to the stress for the bead-FF-spring model is isotropic and therefore simplifies the calculation of the polymer stresses. In addition, hydrodynamic interaction can more easily be incorporated into the bead-FF-spring model than into the bead-rod model since the metric force arising from the non-Cartesian coordinates used in bead-rod simulations is absent from bead-spring simulations. Finally, with our newly developed bead-FF-spring model, existing computer codes for the bead-spring models can trivially be converted to ones for effective bead-rod simulations merely by replacing the usual FENE or Cohen spring law with a FENE-Fraenkel law, and this convertibility provides a very convenient way to perform multiscale BD simulations.

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

Li, Song

CFD (Computational Fluid Dynamics) is a widely used technique in engineering design field. It uses mathematical methods to simulate and predict flow characteristics in a certain physical space. Since the numerical result of CFD computation is very hard to understand, VR (virtual reality) and data visualization techniques are introduced into CFD post-processing to improve the understandability and functionality of CFD computation. In many cases CFD datasets are very large (multi-gigabytes), and more and more interactions between user and the datasets are required. For the traditional VR application, the limitation of computing power is a major factor to prevent visualizing largemore » dataset effectively. This thesis presents a new system designing to speed up the traditional VR application by using parallel computing and distributed computing, and the idea of using hand held device to enhance the interaction between a user and VR CFD application as well. Techniques in different research areas including scientific visualization, parallel computing, distributed computing and graphical user interface designing are used in the development of the final system. As the result, the new system can flexibly be built on heterogeneous computing environment, dramatically shorten the computation time.« less

Self-consistent field theory simulations of polymers on arbitrary domains

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

Ouaknin, Gaddiel, E-mail: gaddielouaknin@umail.ucsb.edu; Laachi, Nabil; Delaney, Kris

2016-12-15

We introduce a framework for simulating the mesoscale self-assembly of block copolymers in arbitrary confined geometries subject to Neumann boundary conditions. We employ a hybrid finite difference/volume approach to discretize the mean-field equations on an irregular domain represented implicitly by a level-set function. The numerical treatment of the Neumann boundary conditions is sharp, i.e. it avoids an artificial smearing in the irregular domain boundary. This strategy enables the study of self-assembly in confined domains and enables the computation of physically meaningful quantities at the domain interface. In addition, we employ adaptive grids encoded with Quad-/Oc-trees in parallel to automatically refinemore » the grid where the statistical fields vary rapidly as well as at the boundary of the confined domain. This approach results in a significant reduction in the number of degrees of freedom and makes the simulations in arbitrary domains using effective boundary conditions computationally efficient in terms of both speed and memory requirement. Finally, in the case of regular periodic domains, where pseudo-spectral approaches are superior to finite differences in terms of CPU time and accuracy, we use the adaptive strategy to store chain propagators, reducing the memory footprint without loss of accuracy in computed physical observables.« less

Space station Simulation Computer System (SCS) study for NASA/MSFC. Volume 3: Refined conceptual design report

NASA Technical Reports Server (NTRS)

1989-01-01

The results of the refined conceptual design phase (task 5) of the Simulation Computer System (SCS) study are reported. The SCS is the computational portion of the Payload Training Complex (PTC) providing simulation based training on payload operations of the Space Station Freedom (SSF). In task 4 of the SCS study, the range of architectures suitable for the SCS was explored. Identified system architectures, along with their relative advantages and disadvantages for SCS, were presented in the Conceptual Design Report. Six integrated designs-combining the most promising features from the architectural formulations-were additionally identified in the report. The six integrated designs were evaluated further to distinguish the more viable designs to be refined as conceptual designs. The three designs that were selected represent distinct approaches to achieving a capable and cost effective SCS configuration for the PTC. Here, the results of task 4 (input to this task) are briefly reviewed. Then, prior to describing individual conceptual designs, the PTC facility configuration and the SSF systems architecture that must be supported by the SCS are reviewed. Next, basic features of SCS implementation that have been incorporated into all selected SCS designs are considered. The details of the individual SCS designs are then presented before making a final comparison of the three designs.

Numerical investigations in three-dimensional internal flows

NASA Astrophysics Data System (ADS)

Rose, William C.

1988-08-01

An investigation into the use of computational fluid dynamics (CFD) was performed to examine the expected heat transfer rates that will occur within the NASA-Ames 100 megawatt arc heater nozzle. This nozzle was tentatively designed and identified to provide research for a directly connected combustion experiment specifically related to the National Aerospace Plane Program (NASP) aircraft, and is expected to simulate the flow field entering the combustor section. It was found that extremely fine grids, that is very small mesh spacing near the wall, are required to accurately model the heat transfer process and, in fact, must contain a point within the laminar sublayer if results are to be taken directly from a numerical simulation code. In the present study, an alternative to this very fine mesh and its attendant increase in computational time was invoked and is based on a wall-function method. It was shown that solutions could be obtained that give accurate indications of surface heat transfer rate throughout the nozzle in approximately 1/100 of the computer time required to do the simulation directly without the use of the wall-function implementation. Finally, a maximum heating value in the throat region of the proposed slit nozzle for the 100 megawatt arc heater was shown to be approximately 6 MW per square meter.

3D finite element modelling of sheet metal blanking process

NASA Astrophysics Data System (ADS)

Bohdal, Lukasz; Kukielka, Leon; Chodor, Jaroslaw; Kulakowska, Agnieszka; Patyk, Radoslaw; Kaldunski, Pawel

2018-05-01

The shearing process such as the blanking of sheet metals has been used often to prepare workpieces for subsequent forming operations. The use of FEM simulation is increasing for investigation and optimizing the blanking process. In the current literature a blanking FEM simulations for the limited capability and large computational cost of the three dimensional (3D) analysis has been largely limited to two dimensional (2D) plane axis-symmetry problems. However, a significant progress in modelling which takes into account the influence of real material (e.g. microstructure of the material), physical and technological conditions can be obtained by using 3D numerical analysis methods in this area. The objective of this paper is to present 3D finite element analysis of the ductile fracture, strain distribution and stress in blanking process with the assumption geometrical and physical nonlinearities. The physical, mathematical and computer model of the process are elaborated. Dynamic effects, mechanical coupling, constitutive damage law and contact friction are taken into account. The application in ANSYS/LS-DYNA program is elaborated. The effect of the main process parameter a blanking clearance on the deformation of 1018 steel and quality of the blank's sheared edge is analyzed. The results of computer simulations can be used to forecasting quality of the final parts optimization.

A method to reproduce alpha-particle spectra measured with semiconductor detectors.

PubMed

Timón, A Fernández; Vargas, M Jurado; Sánchez, A Martín

2010-01-01

A method is proposed to reproduce alpha-particle spectra measured with silicon detectors, combining analytical and computer simulation techniques. The procedure includes the use of the Monte Carlo method to simulate the tracks of alpha-particles within the source and in the detector entrance window. The alpha-particle spectrum is finally obtained by the convolution of this simulated distribution and the theoretical distributions representing the contributions of the alpha-particle spectrometer to the spectrum. Experimental spectra from (233)U and (241)Am sources were compared with the predictions given by the proposed procedure, showing good agreement. The proposed method can be an important aid for the analysis and deconvolution of complex alpha-particle spectra. Copyright 2009 Elsevier Ltd. All rights reserved.

Simulation of decelerating landing approaches on an externally blown flap STOL transport airplane

NASA Technical Reports Server (NTRS)

Grantham, W. D.; Nguyen, L. T.; Deal, P. L.

1974-01-01

A fixed-base simulator program was conducted to define the problems and methods for solution associated with performing decelerating landing approaches on a representative STOL transport having a high wing and equipped with an external-flow jet flap in combination with four high-bypass-ratio fan-jet engines. Real-time digital simulation techniques were used. The computer was programed with equations of motion for six degrees of freedom and the aerodynamic inputs were based on measured wind-tunnel data. The pilot's task was to capture the localizer and the glide slope and to maintain them as closely as possible while decelerating from an initial airspeed of 140 knots to a final airspeed of 75 knots, while under IFR conditions.

High-fidelity meshes from tissue samples for diffusion MRI simulations.

PubMed

Panagiotaki, Eleftheria; Hall, Matt G; Zhang, Hui; Siow, Bernard; Lythgoe, Mark F; Alexander, Daniel C

2010-01-01

This paper presents a method for constructing detailed geometric models of tissue microstructure for synthesizing realistic diffusion MRI data. We construct three-dimensional mesh models from confocal microscopy image stacks using the marching cubes algorithm. Random-walk simulations within the resulting meshes provide synthetic diffusion MRI measurements. Experiments optimise simulation parameters and complexity of the meshes to achieve accuracy and reproducibility while minimizing computation time. Finally we assess the quality of the synthesized data from the mesh models by comparison with scanner data as well as synthetic data from simple geometric models and simplified meshes that vary only in two dimensions. The results support the extra complexity of the three-dimensional mesh compared to simpler models although sensitivity to the mesh resolution is quite robust.

Aortic dissection simulation models for clinical support: fluid-structure interaction vs. rigid wall models.

PubMed

Alimohammadi, Mona; Sherwood, Joseph M; Karimpour, Morad; Agu, Obiekezie; Balabani, Stavroula; Díaz-Zuccarini, Vanessa

2015-04-15

The management and prognosis of aortic dissection (AD) is often challenging and the use of personalised computational models is being explored as a tool to improve clinical outcome. Including vessel wall motion in such simulations can provide more realistic and potentially accurate results, but requires significant additional computational resources, as well as expertise. With clinical translation as the final aim, trade-offs between complexity, speed and accuracy are inevitable. The present study explores whether modelling wall motion is worth the additional expense in the case of AD, by carrying out fluid-structure interaction (FSI) simulations based on a sample patient case. Patient-specific anatomical details were extracted from computed tomography images to provide the fluid domain, from which the vessel wall was extrapolated. Two-way fluid-structure interaction simulations were performed, with coupled Windkessel boundary conditions and hyperelastic wall properties. The blood was modelled using the Carreau-Yasuda viscosity model and turbulence was accounted for via a shear stress transport model. A simulation without wall motion (rigid wall) was carried out for comparison purposes. The displacement of the vessel wall was comparable to reports from imaging studies in terms of intimal flap motion and contraction of the true lumen. Analysis of the haemodynamics around the proximal and distal false lumen in the FSI model showed complex flow structures caused by the expansion and contraction of the vessel wall. These flow patterns led to significantly different predictions of wall shear stress, particularly its oscillatory component, which were not captured by the rigid wall model. Through comparison with imaging data, the results of the present study indicate that the fluid-structure interaction methodology employed herein is appropriate for simulations of aortic dissection. Regions of high wall shear stress were not significantly altered by the wall motion, however, certain collocated regions of low and oscillatory wall shear stress which may be critical for disease progression were only identified in the FSI simulation. We conclude that, if patient-tailored simulations of aortic dissection are to be used as an interventional planning tool, then the additional complexity, expertise and computational expense required to model wall motion is indeed justified.

Simulating urban land cover changes at sub-pixel level in a coastal city

NASA Astrophysics Data System (ADS)

Zhao, Xiaofeng; Deng, Lei; Feng, Huihui; Zhao, Yanchuang

2014-10-01

The simulation of urban expansion or land cover changes is a major theme in both geographic information science and landscape ecology. Yet till now, almost all of previous studies were based on grid computations at pixel level. With the prevalence of spectral mixture analysis in urban land cover research, the simulation of urban land cover at sub-pixel level is being put into agenda. This study provided a new approach of land cover simulation at sub-pixel level. Landsat TM/ETM+ images of Xiamen city, China on both the January of 2002 and 2007 were used to acquire land cover data through supervised classification. Then the two classified land cover data were utilized to extract the transformation rule between 2002 and 2007 using logistic regression. The transformation possibility of each land cover type in a certain pixel was taken as its percent in the same pixel after normalization. And cellular automata (CA) based grid computation was carried out to acquire simulated land cover on 2007. The simulated 2007 sub-pixel land cover was testified with a validated sub-pixel land cover achieved by spectral mixture analysis in our previous studies on the same date. And finally the sub-pixel land cover of 2017 was simulated for urban planning and management. The results showed that our method is useful in land cover simulation at sub-pixel level. Although the simulation accuracy is not quite satisfactory for all the land cover types, it provides an important idea and a good start in the CA-based urban land cover simulation.

Modeling target normal sheath acceleration using handoffs between multiple simulations

NASA Astrophysics Data System (ADS)

McMahon, Matthew; Willis, Christopher; Mitchell, Robert; King, Frank; Schumacher, Douglass; Akli, Kramer; Freeman, Richard

2013-10-01

We present a technique to model the target normal sheath acceleration (TNSA) process using full-scale LSP PIC simulations. The technique allows for a realistic laser, full size target and pre-plasma, and sufficient propagation length for the accelerated ions and electrons. A first simulation using a 2D Cartesian grid models the laser-plasma interaction (LPI) self-consistently and includes field ionization. Electrons accelerated by the laser are imported into a second simulation using a 2D cylindrical grid optimized for the initial TNSA process and incorporating an equation of state. Finally, all of the particles are imported to a third simulation optimized for the propagation of the accelerated ions and utilizing a static field solver for initialization. We also show use of 3D LPI simulations. Simulation results are compared to recent ion acceleration experiments using SCARLET laser at The Ohio State University. This work was performed with support from ASOFR under contract # FA9550-12-1-0341, DARPA, and allocations of computing time from the Ohio Supercomputing Center.

SiSeRHMap v1.0: a simulator for mapped seismic response using a hybrid model

NASA Astrophysics Data System (ADS)

Grelle, Gerardo; Bonito, Laura; Lampasi, Alessandro; Revellino, Paola; Guerriero, Luigi; Sappa, Giuseppe; Guadagno, Francesco Maria

2016-04-01

The SiSeRHMap (simulator for mapped seismic response using a hybrid model) is a computerized methodology capable of elaborating prediction maps of seismic response in terms of acceleration spectra. It was realized on the basis of a hybrid model which combines different approaches and models in a new and non-conventional way. These approaches and models are organized in a code architecture composed of five interdependent modules. A GIS (geographic information system) cubic model (GCM), which is a layered computational structure based on the concept of lithodynamic units and zones, aims at reproducing a parameterized layered subsoil model. A meta-modelling process confers a hybrid nature to the methodology. In this process, the one-dimensional (1-D) linear equivalent analysis produces acceleration response spectra for a specified number of site profiles using one or more input motions. The shear wave velocity-thickness profiles, defined as trainers, are randomly selected in each zone. Subsequently, a numerical adaptive simulation model (Emul-spectra) is optimized on the above trainer acceleration response spectra by means of a dedicated evolutionary algorithm (EA) and the Levenberg-Marquardt algorithm (LMA) as the final optimizer. In the final step, the GCM maps executor module produces a serial map set of a stratigraphic seismic response at different periods, grid solving the calibrated Emul-spectra model. In addition, the spectra topographic amplification is also computed by means of a 3-D validated numerical prediction model. This model is built to match the results of the numerical simulations related to isolate reliefs using GIS morphometric data. In this way, different sets of seismic response maps are developed on which maps of design acceleration response spectra are also defined by means of an enveloping technique.

Consolidation of cloud computing in ATLAS

NASA Astrophysics Data System (ADS)

Taylor, Ryan P.; Domingues Cordeiro, Cristovao Jose; Giordano, Domenico; Hover, John; Kouba, Tomas; Love, Peter; McNab, Andrew; Schovancova, Jaroslava; Sobie, Randall; ATLAS Collaboration

2017-10-01

Throughout the first half of LHC Run 2, ATLAS cloud computing has undergone a period of consolidation, characterized by building upon previously established systems, with the aim of reducing operational effort, improving robustness, and reaching higher scale. This paper describes the current state of ATLAS cloud computing. Cloud activities are converging on a common contextualization approach for virtual machines, and cloud resources are sharing monitoring and service discovery components. We describe the integration of Vacuum resources, streamlined usage of the Simulation at Point 1 cloud for offline processing, extreme scaling on Amazon compute resources, and procurement of commercial cloud capacity in Europe. Finally, building on the previously established monitoring infrastructure, we have deployed a real-time monitoring and alerting platform which coalesces data from multiple sources, provides flexible visualization via customizable dashboards, and issues alerts and carries out corrective actions in response to problems.

Computational Analyses of Offset Stream Nozzles for Noise Reduction

NASA Technical Reports Server (NTRS)

Dippold, Vance, III; Foster, Lancert; Wiese,Michael

2007-01-01

The Wind computational fluid dynamics code was used to perform a series of simulations on two offset stream nozzle concepts for jet noise reduction. The first concept used an S-duct to direct the secondary stream to the lower side of the nozzle. The second concept used vanes to turn the secondary flow downward. The analyses were completed in preparation of tests conducted in the NASA Glenn Research Center Aeroacoustic Propulsion Laboratory. The offset stream nozzles demonstrated good performance and reduced the amount of turbulence on the lower side of the jet plume. The computer analyses proved instrumental in guiding the development of the final test configurations and giving insight into the flow mechanics of offset stream nozzles. The computational predictions were compared with flowfield results from the jet rig testing and showed excellent agreement.

Highly Scalable Asynchronous Computing Method for Partial Differential Equations: A Path Towards Exascale

NASA Astrophysics Data System (ADS)

Konduri, Aditya

Many natural and engineering systems are governed by nonlinear partial differential equations (PDEs) which result in a multiscale phenomena, e.g. turbulent flows. Numerical simulations of these problems are computationally very expensive and demand for extreme levels of parallelism. At realistic conditions, simulations are being carried out on massively parallel computers with hundreds of thousands of processing elements (PEs). It has been observed that communication between PEs as well as their synchronization at these extreme scales take up a significant portion of the total simulation time and result in poor scalability of codes. This issue is likely to pose a bottleneck in scalability of codes on future Exascale systems. In this work, we propose an asynchronous computing algorithm based on widely used finite difference methods to solve PDEs in which synchronization between PEs due to communication is relaxed at a mathematical level. We show that while stability is conserved when schemes are used asynchronously, accuracy is greatly degraded. Since message arrivals at PEs are random processes, so is the behavior of the error. We propose a new statistical framework in which we show that average errors drop always to first-order regardless of the original scheme. We propose new asynchrony-tolerant schemes that maintain accuracy when synchronization is relaxed. The quality of the solution is shown to depend, not only on the physical phenomena and numerical schemes, but also on the characteristics of the computing machine. A novel algorithm using remote memory access communications has been developed to demonstrate excellent scalability of the method for large-scale computing. Finally, we present a path to extend this method in solving complex multi-scale problems on Exascale machines.

DNA Packaging in Bacteriophage: Is Twist Important?

PubMed Central

Spakowitz, Andrew James; Wang, Zhen-Gang

2005-01-01

We study the packaging of DNA into a bacteriophage capsid using computer simulation, specifically focusing on the potential impact of twist on the final packaged conformation. We perform two dynamic simulations of packaging a polymer chain into a spherical confinement: one where the chain end is rotated as it is fed, and one where the chain is fed without end rotation. The final packaged conformation exhibits distinct differences in these two cases: the packaged conformation from feeding with rotation exhibits a spool-like character that is consistent with experimental and previous theoretical work, whereas feeding without rotation results in a folded conformation inconsistent with a spool conformation. The chain segment density shows a layered structure, which is more pronounced for packaging with rotation. However, in both cases, the conformation is marked by frequent jumps of the polymer chain from layer to layer, potentially influencing the ability to disentangle during subsequent ejection. Ejection simulations with and without Brownian forces show that Brownian forces are necessary to achieve complete ejection of the polymer chain in the absence of external forces. PMID:15805174

DNA packaging in bacteriophage: is twist important?

PubMed

Spakowitz, Andrew James; Wang, Zhen-Gang

2005-06-01

We study the packaging of DNA into a bacteriophage capsid using computer simulation, specifically focusing on the potential impact of twist on the final packaged conformation. We perform two dynamic simulations of packaging a polymer chain into a spherical confinement: one where the chain end is rotated as it is fed, and one where the chain is fed without end rotation. The final packaged conformation exhibits distinct differences in these two cases: the packaged conformation from feeding with rotation exhibits a spool-like character that is consistent with experimental and previous theoretical work, whereas feeding without rotation results in a folded conformation inconsistent with a spool conformation. The chain segment density shows a layered structure, which is more pronounced for packaging with rotation. However, in both cases, the conformation is marked by frequent jumps of the polymer chain from layer to layer, potentially influencing the ability to disentangle during subsequent ejection. Ejection simulations with and without Brownian forces show that Brownian forces are necessary to achieve complete ejection of the polymer chain in the absence of external forces.

Sampling ARG of multiple populations under complex configurations of subdivision and admixture.

PubMed

Carrieri, Anna Paola; Utro, Filippo; Parida, Laxmi

2016-04-01

Simulating complex evolution scenarios of multiple populations is an important task for answering many basic questions relating to population genomics. Apart from the population samples, the underlying Ancestral Recombinations Graph (ARG) is an additional important means in hypothesis checking and reconstruction studies. Furthermore, complex simulations require a plethora of interdependent parameters making even the scenario-specification highly non-trivial. We present an algorithm SimRA that simulates generic multiple population evolution model with admixture. It is based on random graphs that improve dramatically in time and space requirements of the classical algorithm of single populations.Using the underlying random graphs model, we also derive closed forms of expected values of the ARG characteristics i.e., height of the graph, number of recombinations, number of mutations and population diversity in terms of its defining parameters. This is crucial in aiding the user to specify meaningful parameters for the complex scenario simulations, not through trial-and-error based on raw compute power but intelligent parameter estimation. To the best of our knowledge this is the first time closed form expressions have been computed for the ARG properties. We show that the expected values closely match the empirical values through simulations.Finally, we demonstrate that SimRA produces the ARG in compact forms without compromising any accuracy. We demonstrate the compactness and accuracy through extensive experiments. SimRA (Simulation based on Random graph Algorithms) source, executable, user manual and sample input-output sets are available for downloading at: https://github.com/ComputationalGenomics/SimRA CONTACT: : parida@us.ibm.com Supplementary data are available at Bioinformatics online. © The Author 2015. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.

Discriminative Random Field Models for Subsurface Contamination Uncertainty Quantification

NASA Astrophysics Data System (ADS)

Arshadi, M.; Abriola, L. M.; Miller, E. L.; De Paolis Kaluza, C.

2017-12-01

Application of flow and transport simulators for prediction of the release, entrapment, and persistence of dense non-aqueous phase liquids (DNAPLs) and associated contaminant plumes is a computationally intensive process that requires specification of a large number of material properties and hydrologic/chemical parameters. Given its computational burden, this direct simulation approach is particularly ill-suited for quantifying both the expected performance and uncertainty associated with candidate remediation strategies under real field conditions. Prediction uncertainties primarily arise from limited information about contaminant mass distributions, as well as the spatial distribution of subsurface hydrologic properties. Application of direct simulation to quantify uncertainty would, thus, typically require simulating multiphase flow and transport for a large number of permeability and release scenarios to collect statistics associated with remedial effectiveness, a computationally prohibitive process. The primary objective of this work is to develop and demonstrate a methodology that employs measured field data to produce equi-probable stochastic representations of a subsurface source zone that capture the spatial distribution and uncertainty associated with key features that control remediation performance (i.e., permeability and contamination mass). Here we employ probabilistic models known as discriminative random fields (DRFs) to synthesize stochastic realizations of initial mass distributions consistent with known, and typically limited, site characterization data. Using a limited number of full scale simulations as training data, a statistical model is developed for predicting the distribution of contaminant mass (e.g., DNAPL saturation and aqueous concentration) across a heterogeneous domain. Monte-Carlo sampling methods are then employed, in conjunction with the trained statistical model, to generate realizations conditioned on measured borehole data. Performance of the statistical model is illustrated through comparisons of generated realizations with the `true' numerical simulations. Finally, we demonstrate how these realizations can be used to determine statistically optimal locations for further interrogation of the subsurface.

Permeability Sensitivity Functions and Rapid Simulation of Hydraulic-Testing Measurements Using Perturbation Theory

NASA Astrophysics Data System (ADS)

Escobar Gómez, J. D.; Torres-Verdín, C.

2018-03-01

Single-well pressure-diffusion simulators enable improved quantitative understanding of hydraulic-testing measurements in the presence of arbitrary spatial variations of rock properties. Simulators of this type implement robust numerical algorithms which are often computationally expensive, thereby making the solution of the forward modeling problem onerous and inefficient. We introduce a time-domain perturbation theory for anisotropic permeable media to efficiently and accurately approximate the transient pressure response of spatially complex aquifers. Although theoretically valid for any spatially dependent rock/fluid property, our single-phase flow study emphasizes arbitrary spatial variations of permeability and anisotropy, which constitute key objectives of hydraulic-testing operations. Contrary to time-honored techniques, the perturbation method invokes pressure-flow deconvolution to compute the background medium's permeability sensitivity function (PSF) with a single numerical simulation run. Subsequently, the first-order term of the perturbed solution is obtained by solving an integral equation that weighs the spatial variations of permeability with the spatial-dependent and time-dependent PSF. Finally, discrete convolution transforms the constant-flow approximation to arbitrary multirate conditions. Multidimensional numerical simulation studies for a wide range of single-well field conditions indicate that perturbed solutions can be computed in less than a few CPU seconds with relative errors in pressure of <5%, corresponding to perturbations in background permeability of up to two orders of magnitude. Our work confirms that the proposed joint perturbation-convolution (JPC) method is an efficient alternative to analytical and numerical solutions for accurate modeling of pressure-diffusion phenomena induced by Neumann or Dirichlet boundary conditions.

Computer simulation of refining process of a high consistency disc refiner based on CFD

NASA Astrophysics Data System (ADS)

Wang, Ping; Yang, Jianwei; Wang, Jiahui

2017-08-01

In order to reduce refining energy consumption, the ANSYS CFX was used to simulate the refining process of a high consistency disc refiner. In the first it was assumed to be uniform Newton fluid of turbulent state in disc refiner with the k-ɛ flow model; then meshed grids and set the boundary conditions in 3-D model of the disc refiner; and then was simulated and analyzed; finally, the viscosity of the pulp were measured. The results show that the CFD method can be used to analyze the pressure and torque on the disc plate, so as to calculate the refining power, and streamlines and velocity vectors can also be observed. CFD simulation can optimize parameters of the bar and groove, which is of great significance to reduce the experimental cost and cycle.

LLNL Mercury Project Trinity Open Science Final Report

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

Brantley, Patrick; Dawson, Shawn; McKinley, Scott

2016-04-20

The Mercury Monte Carlo particle transport code developed at Lawrence Livermore National Laboratory (LLNL) is used to simulate the transport of radiation through urban environments. These challenging calculations include complicated geometries and require significant computational resources to complete. As a result, a question arises as to the level of convergence of the calculations with Monte Carlo simulation particle count. In the Trinity Open Science calculations, one main focus was to investigate convergence of the relevant simulation quantities with Monte Carlo particle count to assess the current simulation methodology. Both for this application space but also of more general applicability, wemore » also investigated the impact of code algorithms on parallel scaling on the Trinity machine as well as the utilization of the Trinity DataWarp burst buffer technology in Mercury via the LLNL Scalable Checkpoint/Restart (SCR) library.« less

Time-Spectral Rotorcraft Simulations on Overset Grids

NASA Technical Reports Server (NTRS)

Leffell, Joshua I.; Murman, Scott M.; Pulliam, Thomas H.

2014-01-01

The Time-Spectral method is derived as a Fourier collocation scheme and applied to NASA's overset Reynolds-averaged Navier-Stokes (RANS) solver OVERFLOW. The paper outlines the Time-Spectral OVERFLOWimplementation. Successful low-speed laminar plunging NACA 0012 airfoil simulations demonstrate the capability of the Time-Spectral method to resolve the highly-vortical wakes typical of more expensive three-dimensional rotorcraft configurations. Dealiasing, in the form of spectral vanishing viscosity (SVV), facilitates the convergence of Time-Spectral calculations of high-frequency flows. Finally, simulations of the isolated V-22 Osprey tiltrotor for both hover and forward (edgewise) flight validate the three-dimensional Time-Spectral OVERFLOW implementation. The Time-Spectral hover simulation matches the time-accurate calculation using a single harmonic. Significantly more temporal modes and SVV are required to accurately compute the forward flight case because of its more active, high-frequency wake.

Simulation of an automatically-controlled STOL aircraft in a microwave landing system multipath environment

NASA Technical Reports Server (NTRS)

Toda, M.; Brown, S. C.; Burrous, C. N.

1976-01-01

The simulated response is described of a STOL aircraft to Microwave Landing System (MLS) multipath errors during final approach and touchdown. The MLS azimuth, elevation, and DME multipath errors were computed for a relatively severe multipath environment at Crissy Field California, utilizing an MLS multipath simulation at MIT Lincoln Laboratory. A NASA/Ames six-degree-of-freedom simulation of an automatically-controlled deHavilland C-8A STOL aircraft was used to determine the response to these errors. The results show that the aircraft response to all of the Crissy Field MLS multipath errors was small. The small MLS azimuth and elevation multipath errors did not result in any discernible aircraft motion, and the aircraft response to the relatively large (200-ft (61-m) peak) DME multipath was noticeable but small.

TRAGEN: Computer program to simulate an aircraft steered to follow a specified verticle profile. User's guide

NASA Technical Reports Server (NTRS)

1983-01-01

The longitudinal dynamics of a medium range twin-jet or tri-jet transport aircraft are simulated. For the climbing trajectory, the thrust is constrained to maximum value, and for descent, the thrust is set at idle. For cruise, the aircraft is held in the trim condition. For climb or descent, the aircraft is steered to follow either (a) a fixed profile which is input to the program or (b) a profile computed at the beginning of that segment of the run. For climb, the aircraft is steered to maintain the given airspeed as a function of altitude. For descent, the aircraft is steered to maintain the given altitude as a function of range-to-go. In both cases, the control variable is angle-of-attack. The given output trajectory is presented and compared with the input trajectory. Step climb is treated just as climb. For cruise, the Breguet equations are used to compute the fuel burned to achieve a given range and to connect given initial and final values of altitude and Mach number.

Ant system: optimization by a colony of cooperating agents.

PubMed

Dorigo, M; Maniezzo, V; Colorni, A

1996-01-01

An analogy with the way ant colonies function has suggested the definition of a new computational paradigm, which we call ant system (AS). We propose it as a viable new approach to stochastic combinatorial optimization. The main characteristics of this model are positive feedback, distributed computation, and the use of a constructive greedy heuristic. Positive feedback accounts for rapid discovery of good solutions, distributed computation avoids premature convergence, and the greedy heuristic helps find acceptable solutions in the early stages of the search process. We apply the proposed methodology to the classical traveling salesman problem (TSP), and report simulation results. We also discuss parameter selection and the early setups of the model, and compare it with tabu search and simulated annealing using TSP. To demonstrate the robustness of the approach, we show how the ant system (AS) can be applied to other optimization problems like the asymmetric traveling salesman, the quadratic assignment and the job-shop scheduling. Finally we discuss the salient characteristics-global data structure revision, distributed communication and probabilistic transitions of the AS.

Mixed analytical-stochastic simulation method for the recovery of a Brownian gradient source from probability fluxes to small windows.

PubMed

Dobramysl, U; Holcman, D

2018-02-15

Is it possible to recover the position of a source from the steady-state fluxes of Brownian particles to small absorbing windows located on the boundary of a domain? To address this question, we develop a numerical procedure to avoid tracking Brownian trajectories in the entire infinite space. Instead, we generate particles near the absorbing windows, computed from the analytical expression of the exit probability. When the Brownian particles are generated by a steady-state gradient at a single point, we compute asymptotically the fluxes to small absorbing holes distributed on the boundary of half-space and on a disk in two dimensions, which agree with stochastic simulations. We also derive an expression for the splitting probability between small windows using the matched asymptotic method. Finally, when there are more than two small absorbing windows, we show how to reconstruct the position of the source from the diffusion fluxes. The present approach provides a computational first principle for the mechanism of sensing a gradient of diffusing particles, a ubiquitous problem in cell biology.

High-Q Superconducting Coplanar Waveguide Resonators for Integration into Molecule Ion Traps

DTIC Science & Technology

2010-05-01

V12C (3.13) 4 and We = V12 (3.14) 4 w 2 L’ finally yielding 2Wm R Q = wo m - w0L= woRC, (3.15) where wo = 1/ vLC is the resonant frequency of the...small. The primary challenge with simulating the microresonators was refining the mesh while remaining under memory limits of the modeling computer. It

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.

A Systematic Determination of Skill and Simulator Requirements for Airline Transport Pilot Certification.

DTIC Science & Technology

1985-03-01

scene contents should provide the needed information simultaneously in each perspec- tive as prioritized. For the others, the requirement is that...turn the airplane using nosewheel steering until lineup is accomplished. Minimize side loads. (3) Apply forward elevator pressure to ensure positive... simultaneously advancing the power toward the computed takeoff setting. Set final takeoff thrust by approxi- mately 60 knots. (6) As the airplane accelerates, keep

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

Freitez, Juan A.; Sanchez, Morella; Ruette, Fernando

Application of simulated annealing (SA) and simplified GSA (SGSA) techniques for parameter optimization of parametric quantum chemistry method (CATIVIC) was performed. A set of organic molecules were selected for test these techniques. Comparison of the algorithms was carried out for error function minimization with respect to experimental values. Results show that SGSA is more efficient than SA with respect to computer time. Accuracy is similar in both methods; however, there are important differences in the final set of parameters.

Processing of Visual Imagery by an Adaptive Model of the Visual System: Its Performance and its Significance. Final Report, June 1969-March 1970.

ERIC Educational Resources Information Center

Tallman, Oliver H.

A digital simulation of a model for the processing of visual images is derived from known aspects of the human visual system. The fundamental principle of computation suggested by a biological model is a transformation that distributes information contained in an input stimulus everywhere in a transform domain. Each sensory input contributes under…

Analysis of an all-digital maximum likelihood carrier phase and clock timing synchronizer for eight phase-shift keying modulation

NASA Astrophysics Data System (ADS)

Degaudenzi, Riccardo; Vanghi, Vieri

1994-02-01

In all-digital Trellis-Coded 8PSK (TC-8PSK) demodulator well suited for VLSI implementation, including maximum likelihood estimation decision-directed (MLE-DD) carrier phase and clock timing recovery, is introduced and analyzed. By simply removing the trellis decoder the demodulator can efficiently cope with uncoded 8PSK signals. The proposed MLE-DD synchronization algorithm requires one sample for the phase and two samples per symbol for the timing loop. The joint phase and timing discriminator characteristics are analytically derived and numerical results checked by means of computer simulations. An approximated expression for steady-state carrier phase and clock timing mean square error has been derived and successfully checked with simulation findings. Synchronizer deviation from the Cramer Rao bound is also discussed. Mean acquisition time for the digital synchronizer has also been computed and checked, using the Monte Carlo simulation technique. Finally, TC-8PSK digital demodulator performance in terms of bit error rate and mean time to lose lock, including digital interpolators and synchronization loops, is presented.

2D hybrid analysis: Approach for building three-dimensional atomic model by electron microscopy image matching.

PubMed

Matsumoto, Atsushi; Miyazaki, Naoyuki; Takagi, Junichi; Iwasaki, Kenji

2017-03-23

In this study, we develop an approach termed "2D hybrid analysis" for building atomic models by image matching from electron microscopy (EM) images of biological molecules. The key advantage is that it is applicable to flexible molecules, which are difficult to analyze by 3DEM approach. In the proposed approach, first, a lot of atomic models with different conformations are built by computer simulation. Then, simulated EM images are built from each atomic model. Finally, they are compared with the experimental EM image. Two kinds of models are used as simulated EM images: the negative stain model and the simple projection model. Although the former is more realistic, the latter is adopted to perform faster computations. The use of the negative stain model enables decomposition of the averaged EM images into multiple projection images, each of which originated from a different conformation or orientation. We apply this approach to the EM images of integrin to obtain the distribution of the conformations, from which the pathway of the conformational change of the protein is deduced.

Directable weathering of concave rock using curvature estimation.

PubMed

Jones, Michael D; Farley, McKay; Butler, Joseph; Beardall, Matthew

2010-01-01

We address the problem of directable weathering of exposed concave rock for use in computer-generated animation or games. Previous weathering models that admit concave surfaces are computationally inefficient and difficult to control. In nature, the spheroidal and cavernous weathering rates depend on the surface curvature. Spheroidal weathering is fastest in areas with large positive mean curvature and cavernous weathering is fastest in areas with large negative mean curvature. We simulate both processes using an approximation of mean curvature on a voxel grid. Both weathering rates are also influenced by rock durability. The user controls rock durability by editing a durability graph before and during weathering simulation. Simulations of rockfall and colluvium deposition further improve realism. The profile of the final weathered rock matches the shape of the durability graph up to the effects of weathering and colluvium deposition. We demonstrate the top-down directability and visual plausibility of the resulting model through a series of screenshots and rendered images. The results include the weathering of a cube into a sphere and of a sheltered inside corner into a cavern as predicted by the underlying geomorphological models.

A fast mass spring model solver for high-resolution elastic objects

NASA Astrophysics Data System (ADS)

Zheng, Mianlun; Yuan, Zhiyong; Zhu, Weixu; Zhang, Guian

2017-03-01

Real-time simulation of elastic objects is of great importance for computer graphics and virtual reality applications. The fast mass spring model solver can achieve visually realistic simulation in an efficient way. Unfortunately, this method suffers from resolution limitations and lack of mechanical realism for a surface geometry model, which greatly restricts its application. To tackle these problems, in this paper we propose a fast mass spring model solver for high-resolution elastic objects. First, we project the complex surface geometry model into a set of uniform grid cells as cages through *cages mean value coordinate method to reflect its internal structure and mechanics properties. Then, we replace the original Cholesky decomposition method in the fast mass spring model solver with a conjugate gradient method, which can make the fast mass spring model solver more efficient for detailed surface geometry models. Finally, we propose a graphics processing unit accelerated parallel algorithm for the conjugate gradient method. Experimental results show that our method can realize efficient deformation simulation of 3D elastic objects with visual reality and physical fidelity, which has a great potential for applications in computer animation.

Life's attractors : understanding developmental systems through reverse engineering and in silico evolution.

PubMed

Jaeger, Johannes; Crombach, Anton

2012-01-01

We propose an approach to evolutionary systems biology which is based on reverse engineering of gene regulatory networks and in silico evolutionary simulations. We infer regulatory parameters for gene networks by fitting computational models to quantitative expression data. This allows us to characterize the regulatory structure and dynamical repertoire of evolving gene regulatory networks with a reasonable amount of experimental and computational effort. We use the resulting network models to identify those regulatory interactions that are conserved, and those that have diverged between different species. Moreover, we use the models obtained by data fitting as starting points for simulations of evolutionary transitions between species. These simulations enable us to investigate whether such transitions are random, or whether they show stereotypical series of regulatory changes which depend on the structure and dynamical repertoire of an evolving network. Finally, we present a case study-the gap gene network in dipterans (flies, midges, and mosquitoes)-to illustrate the practical application of the proposed methodology, and to highlight the kind of biological insights that can be gained by this approach.

A Validation Study of the Compressible Rayleigh–Taylor Instability Comparing the Ares and Miranda Codes

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

Rehagen, Thomas J.; Greenough, Jeffrey A.; Olson, Britton J.

In this paper, the compressible Rayleigh–Taylor (RT) instability is studied by performing a suite of large eddy simulations (LES) using the Miranda and Ares codes. A grid convergence study is carried out for each of these computational methods, and the convergence properties of integral mixing diagnostics and late-time spectra are established. A comparison between the methods is made using the data from the highest resolution simulations in order to validate the Ares hydro scheme. We find that the integral mixing measures, which capture the global properties of the RT instability, show good agreement between the two codes at this resolution.more » The late-time turbulent kinetic energy and mass fraction spectra roughly follow a Kolmogorov spectrum, and drop off as k approaches the Nyquist wave number of each simulation. The spectra from the highest resolution Miranda simulation follow a Kolmogorov spectrum for longer than the corresponding spectra from the Ares simulation, and have a more abrupt drop off at high wave numbers. The growth rate is determined to be between around 0.03 and 0.05 at late times; however, it has not fully converged by the end of the simulation. Finally, we study the transition from direct numerical simulation (DNS) to LES. The highest resolution simulations become LES at around t/τ ≃ 1.5. Finally, to have a fully resolved DNS through the end of our simulations, the grid spacing must be 3.6 (3.1) times finer than our highest resolution mesh when using Miranda (Ares).« less

A Validation Study of the Compressible Rayleigh–Taylor Instability Comparing the Ares and Miranda Codes

DOE PAGES

Rehagen, Thomas J.; Greenough, Jeffrey A.; Olson, Britton J.

2017-04-20

In this paper, the compressible Rayleigh–Taylor (RT) instability is studied by performing a suite of large eddy simulations (LES) using the Miranda and Ares codes. A grid convergence study is carried out for each of these computational methods, and the convergence properties of integral mixing diagnostics and late-time spectra are established. A comparison between the methods is made using the data from the highest resolution simulations in order to validate the Ares hydro scheme. We find that the integral mixing measures, which capture the global properties of the RT instability, show good agreement between the two codes at this resolution.more » The late-time turbulent kinetic energy and mass fraction spectra roughly follow a Kolmogorov spectrum, and drop off as k approaches the Nyquist wave number of each simulation. The spectra from the highest resolution Miranda simulation follow a Kolmogorov spectrum for longer than the corresponding spectra from the Ares simulation, and have a more abrupt drop off at high wave numbers. The growth rate is determined to be between around 0.03 and 0.05 at late times; however, it has not fully converged by the end of the simulation. Finally, we study the transition from direct numerical simulation (DNS) to LES. The highest resolution simulations become LES at around t/τ ≃ 1.5. Finally, to have a fully resolved DNS through the end of our simulations, the grid spacing must be 3.6 (3.1) times finer than our highest resolution mesh when using Miranda (Ares).« less

Ab Initio Simulations and Electronic Structure of Lithium-Doped Ionic Liquids: Structure, Transport, and Electrochemical Stability.

PubMed

Haskins, Justin B; Bauschlicher, Charles W; Lawson, John W

2015-11-19

Density functional theory (DFT), density functional theory molecular dynamics (DFT-MD), and classical molecular dynamics using polarizable force fields (PFF-MD) are employed to evaluate the influence of Li(+) on the structure, transport, and electrochemical stability of three potential ionic liquid electrolytes: N-methyl-N-butylpyrrolidinium bis(trifluoromethanesulfonyl)imide ([pyr14][TFSI]), N-methyl-N-propylpyrrolidinium bis(fluorosulfonyl)imide ([pyr13][FSI]), and 1-ethyl-3-methylimidazolium boron tetrafluoride ([EMIM][BF4]). We characterize the Li(+) solvation shell through DFT computations of [Li(Anion)n]((n-1)-) clusters, DFT-MD simulations of isolated Li(+) in small ionic liquid systems, and PFF-MD simulations with high Li-doping levels in large ionic liquid systems. At low levels of Li-salt doping, highly stable solvation shells having two to three anions are seen in both [pyr14][TFSI] and [pyr13][FSI], whereas solvation shells with four anions dominate in [EMIM][BF4]. At higher levels of doping, we find the formation of complex Li-network structures that increase the frequency of four anion-coordinated solvation shells. A comparison of computational and experimental Raman spectra for a wide range of [Li(Anion)n]((n-1)-) clusters shows that our proposed structures are consistent with experiment. We then compute the ion diffusion coefficients and find measures from small-cell DFT-MD simulations to be the correct order of magnitude, but influenced by small system size and short simulation length. Correcting for these errors with complementary PFF-MD simulations, we find DFT-MD measures to be in close agreement with experiment. Finally, we compute electrochemical windows from DFT computations on isolated ions, interacting cation/anion pairs, and liquid-phase systems with Li-doping. For the molecular-level computations, we generally find the difference between ionization energy and electron affinity from isolated ions and interacting cation/anion pairs to provide upper and lower bounds, respectively, to experiment. In the liquid phase, we find the difference between the lowest unoccupied and highest occupied electronic levels in pure and hybrid functionals to provide lower and upper bounds, respectively, to experiment. Li-doping in the liquid-phase systems results in electrochemical windows little changed from the neat systems.

Reduced order models for assessing CO 2 impacts in shallow unconfined aquifers

DOE PAGES

Keating, Elizabeth H.; Harp, Dylan H.; Dai, Zhenxue; ...

2016-01-28

Risk assessment studies of potential CO 2 sequestration projects consider many factors, including the possibility of brine and/or CO 2 leakage from the storage reservoir. Detailed multiphase reactive transport simulations have been developed to predict the impact of such leaks on shallow groundwater quality; however, these simulations are computationally expensive and thus difficult to directly embed in a probabilistic risk assessment analysis. Here we present a process for developing computationally fast reduced-order models which emulate key features of the more detailed reactive transport simulations. A large ensemble of simulations that take into account uncertainty in aquifer characteristics and CO 2/brinemore » leakage scenarios were performed. Twelve simulation outputs of interest were used to develop response surfaces (RSs) using a MARS (multivariate adaptive regression splines) algorithm (Milborrow, 2015). A key part of this study is to compare different measures of ROM accuracy. We then show that for some computed outputs, MARS performs very well in matching the simulation data. The capability of the RS to predict simulation outputs for parameter combinations not used in RS development was tested using cross-validation. Again, for some outputs, these results were quite good. For other outputs, however, the method performs relatively poorly. Performance was best for predicting the volume of depressed-pH-plumes, and was relatively poor for predicting organic and trace metal plume volumes. We believe several factors, including the non-linearity of the problem, complexity of the geochemistry, and granularity in the simulation results, contribute to this varied performance. The reduced order models were developed principally to be used in probabilistic performance analysis where a large range of scenarios are considered and ensemble performance is calculated. We demonstrate that they effectively predict the ensemble behavior. But, the performance of the RSs is much less accurate when used to predict time-varying outputs from a single simulation. If an analysis requires only a small number of scenarios to be investigated, computationally expensive physics-based simulations would likely provide more reliable results. Finally, if the aggregate behavior of a large number of realizations is the focus, as will be the case in probabilistic quantitative risk assessment, the methodology presented here is relatively robust.« less

New Computer Simulations of Macular Neural Functioning

NASA Technical Reports Server (NTRS)

Ross, Muriel D.; Doshay, D.; Linton, S.; Parnas, B.; Montgomery, K.; Chimento, T.

1994-01-01

We use high performance graphics workstations and supercomputers to study the functional significance of the three-dimensional (3-D) organization of gravity sensors. These sensors have a prototypic architecture foreshadowing more complex systems. Scaled-down simulations run on a Silicon Graphics workstation and scaled-up, 3-D versions run on a Cray Y-MP supercomputer. A semi-automated method of reconstruction of neural tissue from serial sections studied in a transmission electron microscope has been developed to eliminate tedious conventional photography. The reconstructions use a mesh as a step in generating a neural surface for visualization. Two meshes are required to model calyx surfaces. The meshes are connected and the resulting prisms represent the cytoplasm and the bounding membranes. A finite volume analysis method is employed to simulate voltage changes along the calyx in response to synapse activation on the calyx or on calyceal processes. The finite volume method insures that charge is conserved at the calyx-process junction. These and other models indicate that efferent processes act as voltage followers, and that the morphology of some afferent processes affects their functioning. In a final application, morphological information is symbolically represented in three dimensions in a computer. The possible functioning of the connectivities is tested using mathematical interpretations of physiological parameters taken from the literature. Symbolic, 3-D simulations are in progress to probe the functional significance of the connectivities. This research is expected to advance computer-based studies of macular functioning and of synaptic plasticity.

Nonlinear state-space modelling of the kinematics of an oscillating circular cylinder in a fluid flow

NASA Astrophysics Data System (ADS)

Decuyper, J.; De Troyer, T.; Runacres, M. C.; Tiels, K.; Schoukens, J.

2018-01-01

The flow-induced vibration of bluff bodies is an important problem of many marine, civil, or mechanical engineers. In the design phase of such structures, it is vital to obtain good predictions of the fluid forces acting on the structure. Current methods rely on computational fluid dynamic simulations (CFD), with a too high computational cost to be effectively used in the design phase or for control applications. Alternative methods use heuristic mathematical models of the fluid forces, but these lack the accuracy (they often assume the system to be linear) or flexibility to be useful over a wide operating range. In this work we show that it is possible to build an accurate, flexible and low-computational-cost mathematical model using nonlinear system identification techniques. This model is data driven: it is trained over a user-defined region of interest using data obtained from experiments or simulations, or both. Here we use a Van der Pol oscillator as well as CFD simulations of an oscillating circular cylinder to generate the training data. Then a discrete-time polynomial nonlinear state-space model is fit to the data. This model relates the oscillation of the cylinder to the force that the fluid exerts on the cylinder. The model is finally validated over a wide range of oscillation frequencies and amplitudes, both inside and outside the so-called lock-in region. We show that forces simulated by the model are in good agreement with the data obtained from CFD.

Toward Interactive Scenario Analysis and Exploration

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

Gayle, Thomas R.; Summers, Kenneth Lee; Jungels, John

2015-01-01

As Modeling and Simulation (M&S) tools have matured, their applicability and importance have increased across many national security challenges. In particular, they provide a way to test how something may behave without the need to do real world testing. However, current and future changes across several factors including capabilities, policy, and funding are driving a need for rapid response or evaluation in ways that many M&S tools cannot address. Issues around large data, computational requirements, delivery mechanisms, and analyst involvement already exist and pose significant challenges. Furthermore, rising expectations, rising input complexity, and increasing depth of analysis will only increasemore » the difficulty of these challenges. In this study we examine whether innovations in M&S software coupled with advances in ''cloud'' computing and ''big-data'' methodologies can overcome many of these challenges. In particular, we propose a simple, horizontally-scalable distributed computing environment that could provide the foundation (i.e. ''cloud'') for next-generation M&S-based applications based on the notion of ''parallel multi-simulation''. In our context, the goal of parallel multi- simulation is to consider as many simultaneous paths of execution as possible. Therefore, with sufficient resources, the complexity is dominated by the cost of single scenario runs as opposed to the number of runs required. We show the feasibility of this architecture through a stable prototype implementation coupled with the Umbra Simulation Framework [6]. Finally, we highlight the utility through multiple novel analysis tools and by showing the performance improvement compared to existing tools.« less

Sensitivity Analysis of Multidisciplinary Rotorcraft Simulations

NASA Technical Reports Server (NTRS)

Wang, Li; Diskin, Boris; Biedron, Robert T.; Nielsen, Eric J.; Bauchau, Olivier A.

2017-01-01

A multidisciplinary sensitivity analysis of rotorcraft simulations involving tightly coupled high-fidelity computational fluid dynamics and comprehensive analysis solvers is presented and evaluated. An unstructured sensitivity-enabled Navier-Stokes solver, FUN3D, and a nonlinear flexible multibody dynamics solver, DYMORE, are coupled to predict the aerodynamic loads and structural responses of helicopter rotor blades. A discretely-consistent adjoint-based sensitivity analysis available in FUN3D provides sensitivities arising from unsteady turbulent flows and unstructured dynamic overset meshes, while a complex-variable approach is used to compute DYMORE structural sensitivities with respect to aerodynamic loads. The multidisciplinary sensitivity analysis is conducted through integrating the sensitivity components from each discipline of the coupled system. Numerical results verify accuracy of the FUN3D/DYMORE system by conducting simulations for a benchmark rotorcraft test model and comparing solutions with established analyses and experimental data. Complex-variable implementation of sensitivity analysis of DYMORE and the coupled FUN3D/DYMORE system is verified by comparing with real-valued analysis and sensitivities. Correctness of adjoint formulations for FUN3D/DYMORE interfaces is verified by comparing adjoint-based and complex-variable sensitivities. Finally, sensitivities of the lift and drag functions obtained by complex-variable FUN3D/DYMORE simulations are compared with sensitivities computed by the multidisciplinary sensitivity analysis, which couples adjoint-based flow and grid sensitivities of FUN3D and FUN3D/DYMORE interfaces with complex-variable sensitivities of DYMORE structural responses.

Analysis of a semiclassical model for rotational transition probabilities. [in highly nonequilibrium flow of diatomic molecules

NASA Technical Reports Server (NTRS)

Deiwert, G. S.; Yoshikawa, K. K.

1975-01-01

A semiclassical model proposed by Pearson and Hansen (1974) for computing collision-induced transition probabilities in diatomic molecules is tested by the direct-simulation Monte Carlo method. Specifically, this model is described by point centers of repulsion for collision dynamics, and the resulting classical trajectories are used in conjunction with the Schroedinger equation for a rigid-rotator harmonic oscillator to compute the rotational energy transition probabilities necessary to evaluate the rotation-translation exchange phenomena. It is assumed that a single, average energy spacing exists between the initial state and possible final states for a given collision.

Patient-specific coronary artery blood flow simulation using myocardial volume partitioning

NASA Astrophysics Data System (ADS)

Kim, Kyung Hwan; Kang, Dongwoo; Kang, Nahyup; Kim, Ji-Yeon; Lee, Hyong-Euk; Kim, James D. K.

2013-03-01

Using computational simulation, we can analyze cardiovascular disease in non-invasive and quantitative manners. More specifically, computational modeling and simulation technology has enabled us to analyze functional aspect such as blood flow, as well as anatomical aspect such as stenosis, from medical images without invasive measurements. Note that the simplest ways to perform blood flow simulation is to apply patient-specific coronary anatomy with other average-valued properties; in this case, however, such conditions cannot fully reflect accurate physiological properties of patients. To resolve this limitation, we present a new patient-specific coronary blood flow simulation method by myocardial volume partitioning considering artery/myocardium structural correspondence. We focus on that blood supply is closely related to the mass of each myocardial segment corresponding to the artery. Therefore, we applied this concept for setting-up simulation conditions in the way to consider many patient-specific features as possible from medical image: First, we segmented coronary arteries and myocardium separately from cardiac CT; then the myocardium is partitioned into multiple regions based on coronary vasculature. The myocardial mass and required blood mass for each artery are estimated by converting myocardial volume fraction. Finally, the required blood mass is used as boundary conditions for each artery outlet, with given average aortic blood flow rate and pressure. To show effectiveness of the proposed method, fractional flow reserve (FFR) by simulation using CT image has been compared with invasive FFR measurement of real patient data, and as a result, 77% of accuracy has been obtained.

Development and Experimental Verification of a High Resolution, Tunable LIDAR Computer Simulation Model for Atmospheric Laser Remote Sensing

NASA Astrophysics Data System (ADS)

Wilcox, William Edward, Jr.

1995-01-01

A computer program (LIDAR-PC) and associated atmospheric spectral databases have been developed which accurately simulate the laser remote sensing of the atmosphere and the system performance of a direct-detection Lidar or tunable Differential Absorption Lidar (DIAL) system. This simulation program allows, for the first time, the use of several different large atmospheric spectral databases to be coupled with Lidar parameter simulations on the same computer platform to provide a real-time, interactive, and easy to use design tool for atmospheric Lidar simulation and modeling. LIDAR -PC has been used for a range of different Lidar simulations and compared to experimental Lidar data. In general, the simulations agreed very well with the experimental measurements. In addition, the simulation offered, for the first time, the analysis and comparison of experimental Lidar data to easily determine the range-resolved attenuation coefficient of the atmosphere and the effect of telescope overlap factor. The software and databases operate on an IBM-PC or compatible computer platform, and thus are very useful to the research community for Lidar analysis. The complete Lidar and atmospheric spectral transmission modeling program uses the HITRAN database for high-resolution molecular absorption lines of the atmosphere, the BACKSCAT/LOWTRAN computer databases and models for the effects of aerosol and cloud backscatter and attenuation, and the range-resolved Lidar equation. The program can calculate the Lidar backscattered signal-to-noise for a slant path geometry from space and simulate the effect of high resolution, tunable, single frequency, and moderate line width lasers on the Lidar/DIAL signal. The program was used to model and analyze the experimental Lidar data obtained from several measurements. A fixed wavelength, Ho:YSGG aerosol Lidar (Sugimoto, 1990) developed at USF and a tunable Ho:YSGG DIAL system (Cha, 1991) for measuring atmospheric water vapor at 2.1 μm were analyzed. The simulations agreed very well with the measurements, and also yielded, for the first time, the ability to easily deduce the atmospheric attentuation coefficient, alpha, from the Lidar data. Simulations and analysis of other Lidar measurements included that of a 1.57 mu m OPO aerosol Lidar system developed at USF (Harrell, 1995) and of the NASA LITE (Laser-in-Space Technology Experiment) Lidar recently flown in the Space shuttle. Finally, an extensive series of laboratory experiments were made with the 1.57 μm OPO Lidar system to test calculations of the telescope/laser overlap and the effect of different telescope sizes and designs. The simulations agreed well with the experimental data for the telescope diameter and central obscuration test cases. The LIDAR-PC programs are available on the Internet from the USAF Lidar Home Page Web site, http://www.cas.usf.edu/physics/lidar.html/.

Theory, Image Simulation, and Data Analysis of Chemical Release Experiments

NASA Technical Reports Server (NTRS)

Wescott, Eugene M.

1994-01-01

The final phase of Grant NAG6-1 involved analysis of physics of chemical releases in the upper atmosphere and analysis of data obtained on previous NASA sponsored chemical release rocket experiments. Several lines of investigation of past chemical release experiments and computer simulations have been proceeding in parallel. This report summarizes the work performed and the resulting publications. The following topics are addressed: analysis of the 1987 Greenland rocket experiments; calculation of emission rates for barium, strontium, and calcium; the CRIT 1 and 2 experiments (Collisional Ionization Cross Section experiments); image calibration using background stars; rapid ray motions in ionospheric plasma clouds; and the NOONCUSP rocket experiments.

Numerical Simulations Of Flagellated Micro-Swimmers

NASA Astrophysics Data System (ADS)

Rorai, Cecilia; Markesteijn, Anton; Zaitstev, Mihail; Karabasov, Sergey

2017-11-01

We study flagellated microswimmers locomotion by representing the entire swimmer body. We discuss and contrast the accuracy and computational cost of different numerical approaches including the Resistive Force Theory, the Regularized Stokeslet Method and the Finite Element Method. We focus on how the accuracy of the methods in reproducing the swimming trajectories, velocities and flow field, compares to the sensitivity of these quantities to certain physical parameters, such as the body shape and the location of the center of mass. We discuss the opportunity and physical relevance of retaining inertia in our models. Finally, we present some preliminary results toward collective motion simulations. Marie Skodowska-Curie Individual Fellowship.

Wavelet and Multiresolution Analysis for Finite Element Networking Paradigms

NASA Technical Reports Server (NTRS)

Kurdila, Andrew J.; Sharpley, Robert C.

1999-01-01

This paper presents a final report on Wavelet and Multiresolution Analysis for Finite Element Networking Paradigms. The focus of this research is to derive and implement: 1) Wavelet based methodologies for the compression, transmission, decoding, and visualization of three dimensional finite element geometry and simulation data in a network environment; 2) methodologies for interactive algorithm monitoring and tracking in computational mechanics; and 3) Methodologies for interactive algorithm steering for the acceleration of large scale finite element simulations. Also included in this report are appendices describing the derivation of wavelet based Particle Image Velocity algorithms and reduced order input-output models for nonlinear systems by utilizing wavelet approximations.

Cognitive performance deficits in a simulated climb of Mount Everest - Operation Everest II

NASA Technical Reports Server (NTRS)

Kennedy, R. S.; Dunlap, W. P.; Banderet, L. E.; Smith, M. G.; Houston, C. S.

1989-01-01

Cognitive function at simulated altitude was investigated in a repeated-measures within-subject study of performance by seven volunteers in a hypobaric chamber, in which atmospheric pressure was systematically lowered over a period of 40 d to finally reach a pressure equivalent to 8845 m, the approximate height of Mount Everest. The automated performance test system employed compact computer design; automated test administrations, data storage, and retrieval; psychometric properties of stability and reliability; and factorial richness. Significant impairments of cognitive function were seen for three of the five tests in the battery; on two tests, grammatical reasoning and pattern comparison, every subject showed a substantial decrement.

Study of fuel cell on-site, integrated energy systems in residential/commercial applications

NASA Technical Reports Server (NTRS)

Wakefield, R. A.; Karamchetty, S.; Rand, R. H.; Ku, W. S.; Tekumalla, V.

1980-01-01

Three building applications were selected for a detailed study: a low rise apartment building; a retail store, and a hospital. Building design data were then specified for each application, based on the design and construction of typical, actual buildings. Finally, a computerized building loads analysis program was used to estimate hourly end use load profiles for each building. Conventional and fuel cell based energy systems were designed and simulated for each building in each location. Based on the results of a computer simulation of each energy system, levelized annual costs and annual energy consumptions were calculated for all systems.

[Application of 3D printing and computer-assisted surgical simulation in preoperative planning for acetabular fracture].

PubMed

Liu, Xin; Zeng, Can-Jun; Lu, Jian-Sen; Lin, Xu-Chen; Huang, Hua-Jun; Tan, Xin-Yu; Cai, Dao-Zhang

2017-03-20

To evaluate the feasibility and effectiveness of using 3D printing and computer-assisted surgical simulation in preoperative planning for acetabular fractures. A retrospective analysis was performed in 53 patients with pelvic fracture, who underwent surgical treatment between September, 2013 and December, 2015 with complete follow-up data. Among them, 19 patients were treated with CT three-dimensional reconstruction, computer-assisted virtual reset internal fixation, 3D model printing, and personalized surgery simulation before surgery (3D group), and 34 patients underwent routine preoperative examination (conventional group). The intraoperative blood loss, transfusion volume, times of intraoperative X-ray, operation time, Matta score and Merle D' Aubigne & Postel score were recorded in the 2 groups. Preoperative planning and postoperative outcomes in the two groups were compared. All the operations were completed successfully. In 3D group, significantly less intraoperative blood loss, transfusion volume, fewer times of X-ray, and shortened operation time were recorded compared with those in the conventional group (P<0.05). According to the Matta scores, excellent or good fracture reduction was achieved in 94.7% (18/19) of the patients in 3D group and in 82.4% (28/34) of the patients in conventional group; the rates of excellent and good hip function at the final follow-up were 89.5% (17/19) in the 3D group and 85.3% (29/34) in the conventional group (P>0.05). In the 3D group, the actual internal fixation well matched the preoperative design. 3D printing and computer-assisted surgical simulation for preoperative planning is feasible and accurate for management of acetabular fracture and can effectively improve the operation efficiency.

Improvement in precipitation-runoff model simulations by recalibration with basin-specific data, and subsequent model applications, Onondaga Lake Basin, Onondaga County, New York

USGS Publications Warehouse

Coon, William F.

2011-01-01

Simulation of streamflows in small subbasins was improved by adjusting model parameter values to match base flows, storm peaks, and storm recessions more precisely than had been done with the original model. Simulated recessional and low flows were either increased or decreased as appropriate for a given stream, and simulated peak flows generally were lowered in the revised model. The use of suspended-sediment concentrations rather than concentrations of the surrogate constituent, total suspended solids, resulted in increases in the simulated low-flow sediment concentrations and, in most cases, decreases in the simulated peak-flow sediment concentrations. Simulated orthophosphate concentrations in base flows generally increased but decreased for peak flows in selected headwater subbasins in the revised model. Compared with the original model, phosphorus concentrations simulated by the revised model were comparable in forested subbasins, generally decreased in developed and wetland-dominated subbasins, and increased in agricultural subbasins. A final revision to the model was made by the addition of the simulation of chloride (salt) concentrations in the Onondaga Creek Basin to help water-resource managers better understand the relative contributions of salt from multiple sources in this particular tributary. The calibrated revised model was used to (1) compute loading rates for the various land types that were simulated in the model, (2) conduct a watershed-management analysis that estimated the portion of the total load that was likely to be transported to Onondaga Lake from each of the modeled subbasins, (3) compute and assess chloride loads to Onondaga Lake from the Onondaga Creek Basin, and (4) simulate precolonization (forested) conditions in the basin to estimate the probable minimum phosphorus loads to the lake.

Thermoelectric-Driven Autonomous Sensors for a Biomass Power Plant

NASA Astrophysics Data System (ADS)

Rodríguez, A.; Astrain, D.; Martínez, A.; Gubía, E.; Sorbet, F. J.

2013-07-01

This work presents the design and development of a thermoelectric generator intended to harness waste heat in a biomass power plant, and generate electric power to operate sensors and the required electronics for wireless communication. The first objective of the work is to design the optimum thermoelectric generator to harness heat from a hot surface, and generate electric power to operate a flowmeter and a wireless transmitter. The process is conducted by using a computational model, presented in previous papers, to determine the final design that meets the requirements of electric power consumption and number of transmissions per minute. Finally, the thermoelectric generator is simulated to evaluate its performance. The final device transmits information every 5 s. Moreover, it is completely autonomous and can be easily installed, since no electric wires are required.

Final report for the Tera Computer TTI CRADA

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

Davidson, G.S.; Pavlakos, C.; Silva, C.

1997-01-01

Tera Computer and Sandia National Laboratories have completed a CRADA, which examined the Tera Multi-Threaded Architecture (MTA) for use with large codes of importance to industry and DOE. The MTA is an innovative architecture that uses parallelism to mask latency between memories and processors. The physical implementation is a parallel computer with high cross-section bandwidth and GaAs processors designed by Tera, which support many small computation threads and fast, lightweight context switches between them. When any thread blocks while waiting for memory accesses to complete, another thread immediately begins execution so that high CPU utilization is maintained. The Tera MTAmore » parallel computer has a single, global address space, which is appealing when porting existing applications to a parallel computer. This ease of porting is further enabled by compiler technology that helps break computations into parallel threads. DOE and Sandia National Laboratories were interested in working with Tera to further develop this computing concept. While Tera Computer would continue the hardware development and compiler research, Sandia National Laboratories would work with Tera to ensure that their compilers worked well with important Sandia codes, most particularly CTH, a shock physics code used for weapon safety computations. In addition to that important code, Sandia National Laboratories would complete research on a robotic path planning code, SANDROS, which is important in manufacturing applications, and would evaluate the MTA performance on this code. Finally, Sandia would work directly with Tera to develop 3D visualization codes, which would be appropriate for use with the MTA. Each of these tasks has been completed to the extent possible, given that Tera has just completed the MTA hardware. All of the CRADA work had to be done on simulators.« less

The free jet as a simulator of forward velocity effects on jet noise

NASA Technical Reports Server (NTRS)

Ahuja, K. K.; Tester, B. J.; Tanna, H. K.

1978-01-01

A thorough theoretical and experimental study of the effects of the free-jet shear layer on the transmission of sound from a model jet placed within the free jet to the far-field receiver located outside the free-jet flow was conducted. The validity and accuracy of the free-jet flight simulation technique for forward velocity effects on jet noise was evaluated. Transformation charts and a systematic computational procedure for converting measurements from a free-jet simulation to the corresponding results from a wind-tunnel simulation, and, finally, to the flight case were provided. The effects of simulated forward flight on jet mixing noise, internal noise and shock-associated noise from model-scale unheated and heated jets were established experimentally in a free-jet facility. It was illustrated that the existing anomalies between full-scale flight data and model-scale flight simulation data projected to the flight case, could well be due to the contamination of flight data by engine internal noise.

Performance of uncertainty quantification methodologies and linear solvers in cardiovascular simulations

NASA Astrophysics Data System (ADS)

Seo, Jongmin; Schiavazzi, Daniele; Marsden, Alison

2017-11-01

Cardiovascular simulations are increasingly used in clinical decision making, surgical planning, and disease diagnostics. Patient-specific modeling and simulation typically proceeds through a pipeline from anatomic model construction using medical image data to blood flow simulation and analysis. To provide confidence intervals on simulation predictions, we use an uncertainty quantification (UQ) framework to analyze the effects of numerous uncertainties that stem from clinical data acquisition, modeling, material properties, and boundary condition selection. However, UQ poses a computational challenge requiring multiple evaluations of the Navier-Stokes equations in complex 3-D models. To achieve efficiency in UQ problems with many function evaluations, we implement and compare a range of iterative linear solver and preconditioning techniques in our flow solver. We then discuss applications to patient-specific cardiovascular simulation and how the problem/boundary condition formulation in the solver affects the selection of the most efficient linear solver. Finally, we discuss performance improvements in the context of uncertainty propagation. Support from National Institute of Health (R01 EB018302) is greatly appreciated.

Virtual Planning, Control, and Machining for a Modular-Based Automated Factory Operation in an Augmented Reality Environment

PubMed Central

Pai, Yun Suen; Yap, Hwa Jen; Md Dawal, Siti Zawiah; Ramesh, S.; Phoon, Sin Ye

2016-01-01

This study presents a modular-based implementation of augmented reality to provide an immersive experience in learning or teaching the planning phase, control system, and machining parameters of a fully automated work cell. The architecture of the system consists of three code modules that can operate independently or combined to create a complete system that is able to guide engineers from the layout planning phase to the prototyping of the final product. The layout planning module determines the best possible arrangement in a layout for the placement of various machines, in this case a conveyor belt for transportation, a robot arm for pick-and-place operations, and a computer numerical control milling machine to generate the final prototype. The robotic arm module simulates the pick-and-place operation offline from the conveyor belt to a computer numerical control (CNC) machine utilising collision detection and inverse kinematics. Finally, the CNC module performs virtual machining based on the Uniform Space Decomposition method and axis aligned bounding box collision detection. The conducted case study revealed that given the situation, a semi-circle shaped arrangement is desirable, whereas the pick-and-place system and the final generated G-code produced the highest deviation of 3.83 mm and 5.8 mm respectively. PMID:27271840

Virtual Planning, Control, and Machining for a Modular-Based Automated Factory Operation in an Augmented Reality Environment.

PubMed

Pai, Yun Suen; Yap, Hwa Jen; Md Dawal, Siti Zawiah; Ramesh, S; Phoon, Sin Ye

2016-06-07

This study presents a modular-based implementation of augmented reality to provide an immersive experience in learning or teaching the planning phase, control system, and machining parameters of a fully automated work cell. The architecture of the system consists of three code modules that can operate independently or combined to create a complete system that is able to guide engineers from the layout planning phase to the prototyping of the final product. The layout planning module determines the best possible arrangement in a layout for the placement of various machines, in this case a conveyor belt for transportation, a robot arm for pick-and-place operations, and a computer numerical control milling machine to generate the final prototype. The robotic arm module simulates the pick-and-place operation offline from the conveyor belt to a computer numerical control (CNC) machine utilising collision detection and inverse kinematics. Finally, the CNC module performs virtual machining based on the Uniform Space Decomposition method and axis aligned bounding box collision detection. The conducted case study revealed that given the situation, a semi-circle shaped arrangement is desirable, whereas the pick-and-place system and the final generated G-code produced the highest deviation of 3.83 mm and 5.8 mm respectively.

Virtual Planning, Control, and Machining for a Modular-Based Automated Factory Operation in an Augmented Reality Environment

NASA Astrophysics Data System (ADS)

Pai, Yun Suen; Yap, Hwa Jen; Md Dawal, Siti Zawiah; Ramesh, S.; Phoon, Sin Ye

2016-06-01

This study presents a modular-based implementation of augmented reality to provide an immersive experience in learning or teaching the planning phase, control system, and machining parameters of a fully automated work cell. The architecture of the system consists of three code modules that can operate independently or combined to create a complete system that is able to guide engineers from the layout planning phase to the prototyping of the final product. The layout planning module determines the best possible arrangement in a layout for the placement of various machines, in this case a conveyor belt for transportation, a robot arm for pick-and-place operations, and a computer numerical control milling machine to generate the final prototype. The robotic arm module simulates the pick-and-place operation offline from the conveyor belt to a computer numerical control (CNC) machine utilising collision detection and inverse kinematics. Finally, the CNC module performs virtual machining based on the Uniform Space Decomposition method and axis aligned bounding box collision detection. The conducted case study revealed that given the situation, a semi-circle shaped arrangement is desirable, whereas the pick-and-place system and the final generated G-code produced the highest deviation of 3.83 mm and 5.8 mm respectively.

Interactions between multiple supermassive black holes in galactic nuclei: a solution to the final parsec problem

NASA Astrophysics Data System (ADS)

Ryu, Taeho; Perna, Rosalba; Haiman, Zoltán; Ostriker, Jeremiah P.; Stone, Nicholas C.

2018-01-01

Using few-body simulations, we investigate the evolution of supermassive black holes (SMBHs) in galaxies (M* = 1010-1012 M⊙ at z = 0) at 0 < z < 4. Following galaxy merger trees from the Millennium simulation, we model BH mergers with two extreme binary decay scenarios for the 'hard binary' stage: a full or an empty loss cone. These two models should bracket the true evolution, and allow us to separately explore the role of dynamical friction and that of multibody BH interactions on BH mergers. Using the computed merger rates, we infer the stochastic gravitational wave background (GWB). Our dynamical approach is a first attempt to study the dynamical evolution of multiple SMBHs in the host galaxies undergoing mergers with various mass ratios (10-4 < q* < 1). Our main result demonstrates that SMBH binaries are able to merge in both scenarios. In the empty loss cone case, we find that BHs merge via multibody interactions, avoiding the 'final parsec' problem, and entering the pulsar timing arrays band with substantial orbital eccentricity. Our full loss cone treatment, albeit more approximate, suggests that the eccentricity becomes even higher when GWs become dominant, leading to rapid coalescences (binary lifetime ≲1 Gyr). Despite the lower merger rates in the empty loss cone case, due to their higher mass ratios and lower redshifts, the GWB in the full/empty loss cone models are comparable (0.70 × 10-15 and 0.53 × 10-15 at a frequency of 1 yr-1, respectively). Finally, we compute the effects of high eccentricities on the GWB spectrum.

Stochastic hybrid systems for studying biochemical processes.

PubMed

Singh, Abhyudai; Hespanha, João P

2010-11-13

Many protein and mRNA species occur at low molecular counts within cells, and hence are subject to large stochastic fluctuations in copy numbers over time. Development of computationally tractable frameworks for modelling stochastic fluctuations in population counts is essential to understand how noise at the cellular level affects biological function and phenotype. We show that stochastic hybrid systems (SHSs) provide a convenient framework for modelling the time evolution of population counts of different chemical species involved in a set of biochemical reactions. We illustrate recently developed techniques that allow fast computations of the statistical moments of the population count, without having to run computationally expensive Monte Carlo simulations of the biochemical reactions. Finally, we review different examples from the literature that illustrate the benefits of using SHSs for modelling biochemical processes.

Scaling up a CMS tier-3 site with campus resources and a 100 Gb/s network connection: what could go wrong?

NASA Astrophysics Data System (ADS)

Wolf, Matthias; Woodard, Anna; Li, Wenzhao; Hurtado Anampa, Kenyi; Tovar, Benjamin; Brenner, Paul; Lannon, Kevin; Hildreth, Mike; Thain, Douglas

2017-10-01

The University of Notre Dame (ND) CMS group operates a modest-sized Tier-3 site suitable for local, final-stage analysis of CMS data. However, through the ND Center for Research Computing (CRC), Notre Dame researchers have opportunistic access to roughly 25k CPU cores of computing and a 100 Gb/s WAN network link. To understand the limits of what might be possible in this scenario, we undertook to use these resources for a wide range of CMS computing tasks from user analysis through large-scale Monte Carlo production (including both detector simulation and data reconstruction.) We will discuss the challenges inherent in effectively utilizing CRC resources for these tasks and the solutions deployed to overcome them.

Terascale direct numerical simulations of turbulent combustion using S3D

NASA Astrophysics Data System (ADS)

Chen, J. H.; Choudhary, A.; de Supinski, B.; DeVries, M.; Hawkes, E. R.; Klasky, S.; Liao, W. K.; Ma, K. L.; Mellor-Crummey, J.; Podhorszki, N.; Sankaran, R.; Shende, S.; Yoo, C. S.

2009-01-01

Computational science is paramount to the understanding of underlying processes in internal combustion engines of the future that will utilize non-petroleum-based alternative fuels, including carbon-neutral biofuels, and burn in new combustion regimes that will attain high efficiency while minimizing emissions of particulates and nitrogen oxides. Next-generation engines will likely operate at higher pressures, with greater amounts of dilution and utilize alternative fuels that exhibit a wide range of chemical and physical properties. Therefore, there is a significant role for high-fidelity simulations, direct numerical simulations (DNS), specifically designed to capture key turbulence-chemistry interactions in these relatively uncharted combustion regimes, and in particular, that can discriminate the effects of differences in fuel properties. In DNS, all of the relevant turbulence and flame scales are resolved numerically using high-order accurate numerical algorithms. As a consequence terascale DNS are computationally intensive, require massive amounts of computing power and generate tens of terabytes of data. Recent results from terascale DNS of turbulent flames are presented here, illustrating its role in elucidating flame stabilization mechanisms in a lifted turbulent hydrogen/air jet flame in a hot air coflow, and the flame structure of a fuel-lean turbulent premixed jet flame. Computing at this scale requires close collaborations between computer and combustion scientists to provide optimized scaleable algorithms and software for terascale simulations, efficient collective parallel I/O, tools for volume visualization of multiscale, multivariate data and automating the combustion workflow. The enabling computer science, applied to combustion science, is also required in many other terascale physics and engineering simulations. In particular, performance monitoring is used to identify the performance of key kernels in the DNS code, S3D and especially memory intensive loops in the code. Through the careful application of loop transformations, data reuse in cache is exploited thereby reducing memory bandwidth needs, and hence, improving S3D's nodal performance. To enhance collective parallel I/O in S3D, an MPI-I/O caching design is used to construct a two-stage write-behind method for improving the performance of write-only operations. The simulations generate tens of terabytes of data requiring analysis. Interactive exploration of the simulation data is enabled by multivariate time-varying volume visualization. The visualization highlights spatial and temporal correlations between multiple reactive scalar fields using an intuitive user interface based on parallel coordinates and time histogram. Finally, an automated combustion workflow is designed using Kepler to manage large-scale data movement, data morphing, and archival and to provide a graphical display of run-time diagnostics.

Numerical Propulsion System Simulation: An Overview

NASA Technical Reports Server (NTRS)

Lytle, John K.

2000-01-01

The cost of implementing new technology in aerospace propulsion systems is becoming prohibitively expensive and time consuming. One of the main contributors to the high cost and lengthy time is the need to perform many large-scale hardware tests and the inability to integrate all appropriate subsystems early in the design process. The NASA Glenn Research Center is developing the technologies required to enable simulations of full aerospace propulsion systems in sufficient detail to resolve critical design issues early in the design process before hardware is built. This concept, called the Numerical Propulsion System Simulation (NPSS), is focused on the integration of multiple disciplines such as aerodynamics, structures and heat transfer with computing and communication technologies to capture complex physical processes in a timely and cost-effective manner. The vision for NPSS, as illustrated, is to be a "numerical test cell" that enables full engine simulation overnight on cost-effective computing platforms. There are several key elements within NPSS that are required to achieve this capability: 1) clear data interfaces through the development and/or use of data exchange standards, 2) modular and flexible program construction through the use of object-oriented programming, 3) integrated multiple fidelity analysis (zooming) techniques that capture the appropriate physics at the appropriate fidelity for the engine systems, 4) multidisciplinary coupling techniques and finally 5) high performance parallel and distributed computing. The current state of development in these five area focuses on air breathing gas turbine engines and is reported in this paper. However, many of the technologies are generic and can be readily applied to rocket based systems and combined cycles currently being considered for low-cost access-to-space applications. Recent accomplishments include: (1) the development of an industry-standard engine cycle analysis program and plug 'n play architecture, called NPSS Version 1, (2) A full engine simulation that combines a 3D low-pressure subsystem with a 0D high pressure core simulation. This demonstrates the ability to integrate analyses at different levels of detail and to aerodynamically couple components, the fan/booster and low-pressure turbine, through a 3D computational fluid dynamics simulation. (3) Simulation of all of the turbomachinery in a modern turbofan engine on parallel computing platform for rapid and cost-effective execution. This capability can also be used to generate full compressor map, requiring both design and off-design simulation. (4) Three levels of coupling characterize the multidisciplinary analysis under NPSS: loosely coupled, process coupled and tightly coupled. The loosely coupled and process coupled approaches require a common geometry definition to link CAD to analysis tools. The tightly coupled approach is currently validating the use of arbitrary Lagrangian/Eulerian formulation for rotating turbomachinery. The validation includes both centrifugal and axial compression systems. The results of the validation will be reported in the paper. (5) The demonstration of significant computing cost/performance reduction for turbine engine applications using PC clusters. The NPSS Project is supported under the NASA High Performance Computing and Communications Program.

The cyclotron maser theory of AKR and Z-mode radiation. [Auroral Kilometric Radiation

NASA Technical Reports Server (NTRS)

Wu, C. S.

1985-01-01

The cyclotron maser mechanism which may be responsible for the generation of auroral kilometric radiation and Z-mode radiation is discussed. Emphasis is placed on the basic concepts of the cyclotron maser theory, particularly the relativistic effect of the cyclotron resonance condition. Recent development of the theory is reviewed. Finally, the results of a computer simulation study which helps to understand the nonlinear saturation of the maser instability are reported.

Design Evaluation for Personnel, Training and Human Factors (DEPTH) Final Report.

DTIC Science & Technology

1998-01-17

human activity was primarily intended to facilitate man-machine design analyses of complex systems. By importing computer aided design (CAD) data, the human figure models and analysis algorithms can help to ensure components can be seen, reached, lifted and removed by most maintainers. These simulations are also useful for logistics data capture, training, and task analysis. DEPTH was also found to be useful in obtaining task descriptions for technical

Report of the Working Group on Large-Scale Computing in Aeronautics.

DTIC Science & Technology

1984-06-01

incompressible approximations that are presently made in the lifting line or lifting surface representations of rotor blades. Finally, viscous effects in the forms... Effects of Rotor Model Degradation in the Accuracy of Rotocraft Real-Time Simulation, NASA TN D-8378;1977. 20. Gullen, R. K., Cattell, C. S., and Overton...assistance to member nations for the purpose of increasing their scientific and technical potential; - Recommending effective ways for the member nations

Experiments and Simulations of Exploding Aluminum Wires: Validation of ALEGRA-MHD

DTIC Science & Technology

2010-09-01

ii REPORT DOCUMENTATION PAGE Form Approved OMB No. 0704-0188 Public reporting burden for this collection of information is estimated to average 1 ...currently valid OMB control number. PLEASE DO NOT RETURN YOUR FORM TO THE ABOVE ADDRESS. 1 . REPORT DATE (DD-MM-YYYY) September 2010 2. REPORT TYPE Final...List of Tables vi Acknowledgements vii 1 . Introduction 1 2. Experimental Setup 2 3. Computational Setup 5 3.1 Description of ALEGRA

The monitoring and managing application of cloud computing based on Internet of Things.

PubMed

Luo, Shiliang; Ren, Bin

2016-07-01

Cloud computing and the Internet of Things are the two hot points in the Internet application field. The application of the two new technologies is in hot discussion and research, but quite less on the field of medical monitoring and managing application. Thus, in this paper, we study and analyze the application of cloud computing and the Internet of Things on the medical field. And we manage to make a combination of the two techniques in the medical monitoring and managing field. The model architecture for remote monitoring cloud platform of healthcare information (RMCPHI) was established firstly. Then the RMCPHI architecture was analyzed. Finally an efficient PSOSAA algorithm was proposed for the medical monitoring and managing application of cloud computing. Simulation results showed that our proposed scheme can improve the efficiency about 50%. Copyright © 2016 Elsevier Ireland Ltd. All rights reserved.

Continuous-Variable Instantaneous Quantum Computing is Hard to Sample.

PubMed

Douce, T; Markham, D; Kashefi, E; Diamanti, E; Coudreau, T; Milman, P; van Loock, P; Ferrini, G

2017-02-17

Instantaneous quantum computing is a subuniversal quantum complexity class, whose circuits have proven to be hard to simulate classically in the discrete-variable realm. We extend this proof to the continuous-variable (CV) domain by using squeezed states and homodyne detection, and by exploring the properties of postselected circuits. In order to treat postselection in CVs, we consider finitely resolved homodyne detectors, corresponding to a realistic scheme based on discrete probability distributions of the measurement outcomes. The unavoidable errors stemming from the use of finitely squeezed states are suppressed through a qubit-into-oscillator Gottesman-Kitaev-Preskill encoding of quantum information, which was previously shown to enable fault-tolerant CV quantum computation. Finally, we show that, in order to render postselected computational classes in CVs meaningful, a logarithmic scaling of the squeezing parameter with the circuit size is necessary, translating into a polynomial scaling of the input energy.

Numerical Stability and Control Analysis Towards Falling-Leaf Prediction Capabilities of Splitflow for Two Generic High-Performance Aircraft Models

NASA Technical Reports Server (NTRS)

Charlton, Eric F.

1998-01-01

Aerodynamic analysis are performed using the Lockheed-Martin Tactical Aircraft Systems (LMTAS) Splitflow computational fluid dynamics code to investigate the computational prediction capabilities for vortex-dominated flow fields of two different tailless aircraft models at large angles of attack and sideslip. These computations are performed with the goal of providing useful stability and control data to designers of high performance aircraft. Appropriate metrics for accuracy, time, and ease of use are determined in consultations with both the LMTAS Advanced Design and Stability and Control groups. Results are obtained and compared to wind-tunnel data for all six components of forces and moments. Moment data is combined to form a "falling leaf" stability analysis. Finally, a handful of viscous simulations were also performed to further investigate nonlinearities and possible viscous effects in the differences between the accumulated inviscid computational and experimental data.

The development and application of CFD technology in mechanical engineering

NASA Astrophysics Data System (ADS)

Wei, Yufeng

2017-12-01

Computational Fluid Dynamics (CFD) is an analysis of the physical phenomena involved in fluid flow and heat conduction by computer numerical calculation and graphical display. The numerical method simulates the complexity of the physical problem and the precision of the numerical solution, which is directly related to the hardware speed of the computer and the hardware such as memory. With the continuous improvement of computer performance and CFD technology, it has been widely applied to the field of water conservancy engineering, environmental engineering and industrial engineering. This paper summarizes the development process of CFD, the theoretical basis, the governing equations of fluid mechanics, and introduces the various methods of numerical calculation and the related development of CFD technology. Finally, CFD technology in the mechanical engineering related applications are summarized. It is hoped that this review will help researchers in the field of mechanical engineering.

CFD for hypersonic propulsion

NASA Technical Reports Server (NTRS)

Povinelli, Louis A.

1991-01-01

An overview is given of research activity on the application of computational fluid dynamics (CDF) for hypersonic propulsion systems. After the initial consideration of the highly integrated nature of air-breathing hypersonic engines and airframe, attention is directed toward computations carried out for the components of the engine. A generic inlet configuration is considered in order to demonstrate the highly three dimensional viscous flow behavior occurring within rectangular inlets. Reacting flow computations for simple jet injection as well as for more complex combustion chambers are then discussed in order to show the capability of viscous finite rate chemical reaction computer simulations. Finally, the nozzle flow fields are demonstrated, showing the existence of complex shear layers and shock structure in the exhaust plume. The general issues associated with code validation as well as the specific issue associated with the use of CFD for design are discussed. A prognosis for the success of CFD in the design of future propulsion systems is offered.

CFD for hypersonic propulsion

NASA Technical Reports Server (NTRS)

Povinelli, Louis A.

1990-01-01

An overview is given of research activity on the application of computational fluid dynamics (CDF) for hypersonic propulsion systems. After the initial consideration of the highly integrated nature of air-breathing hypersonic engines and airframe, attention is directed toward computations carried out for the components of the engine. A generic inlet configuration is considered in order to demonstrate the highly three dimensional viscous flow behavior occurring within rectangular inlets. Reacting flow computations for simple jet injection as well as for more complex combustion chambers are then discussed in order to show the capability of viscous finite rate chemical reaction computer simulations. Finally, the nozzle flow fields are demonstrated, showing the existence of complex shear layers and shock structure in the exhaust plume. The general issues associated with code validation as well as the specific issue associated with the use of CFD for design are discussed. A prognosis for the success of CFD in the design of future propulsion systems is offered.

Active tensor magnetic gradiometer system final report for Project MM–1514

USGS Publications Warehouse

Smith, David V.; Phillips, Jeffrey D.; Hutton, S. Raymond

2014-01-01

An interactive computer simulation program, based on physical models of system sensors, platform geometry, Earth environment, and spheroidal magnetically-permeable targets, was developed to generate synthetic magnetic field data from a conceptual tensor magnetic gradiometer system equipped with an active primary field generator. The system sensors emulate the prototype tensor magnetic gradiometer system (TMGS) developed under a separate contract for unexploded ordnance (UXO) detection and classification. Time-series data from different simulation scenarios were analyzed to recover physical dimensions of the target source. Helbig-Euler simulations were run with rectangular and rod-like source bodies to determine whether such a system could separate the induced component of the magnetization from the remanent component for each target. This report concludes with an engineering assessment of a practical system design.

SiSeRHMap v1.0: a simulator for mapped seismic response using a hybrid model

NASA Astrophysics Data System (ADS)

Grelle, G.; Bonito, L.; Lampasi, A.; Revellino, P.; Guerriero, L.; Sappa, G.; Guadagno, F. M.

2015-06-01

SiSeRHMap is a computerized methodology capable of drawing up prediction maps of seismic response. It was realized on the basis of a hybrid model which combines different approaches and models in a new and non-conventional way. These approaches and models are organized in a code-architecture composed of five interdependent modules. A GIS (Geographic Information System) Cubic Model (GCM), which is a layered computational structure based on the concept of lithodynamic units and zones, aims at reproducing a parameterized layered subsoil model. A metamodeling process confers a hybrid nature to the methodology. In this process, the one-dimensional linear equivalent analysis produces acceleration response spectra of shear wave velocity-thickness profiles, defined as trainers, which are randomly selected in each zone. Subsequently, a numerical adaptive simulation model (Spectra) is optimized on the above trainer acceleration response spectra by means of a dedicated Evolutionary Algorithm (EA) and the Levenberg-Marquardt Algorithm (LMA) as the final optimizer. In the final step, the GCM Maps Executor module produces a serial map-set of a stratigraphic seismic response at different periods, grid-solving the calibrated Spectra model. In addition, the spectra topographic amplification is also computed by means of a numerical prediction model. This latter is built to match the results of the numerical simulations related to isolate reliefs using GIS topographic attributes. In this way, different sets of seismic response maps are developed, on which, also maps of seismic design response spectra are defined by means of an enveloping technique.

GRILLIX: a 3D turbulence code based on the flux-coordinate independent approach

NASA Astrophysics Data System (ADS)

Stegmeir, Andreas; Coster, David; Ross, Alexander; Maj, Omar; Lackner, Karl; Poli, Emanuele

2018-03-01

The GRILLIX code is presented with which plasma turbulence/transport in various geometries can be simulated in 3D. The distinguishing feature of the code is that it is based on the flux-coordinate independent approach (FCI) (Hariri and Ottaviani 2013 Comput. Phys. Commun. 184 2419; Stegmeir et al 2016 Comput. Phys. Commun. 198 139). Cylindrical or Cartesian grids are used on which perpendicular operators are discretised via standard finite difference methods and parallel operators via a field line tracing and interpolation procedure (field line map). This offers a very high flexibility with respect to geometry, especially a separatrix with X-point(s) or a magnetic axis can be treated easily in contrast to approaches which are based on field aligned coordinates and suffer from coordinate singularities. Aiming finally for simulation of edge and scrape-off layer (SOL) turbulence, an isothermal electrostatic drift-reduced Braginskii model (Zeiler et al 1997 Phys. Plasmas 4 2134) has been implemented in GRILLIX. We present the numerical approach, which is based on a toroidally staggered formulation of the FCI, we show verification of the code with the method of manufactured solutions and show a benchmark based on a TORPEX blob experiment, previously performed by several edge/SOL codes (Riva et al 2016 Plasma Phys. Control. Fusion 58 044005). Examples for slab, circular, limiter and diverted geometry are presented. Finally, the results show that the FCI approach in general and GRILLIX in particular are viable approaches in order to tackle simulation of edge/SOL turbulence in diverted geometry.

IMPROVING TACONITE PROCESSING PLANT EFFICIENCY BY COMPUTER SIMULATION, Final Report

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

William M. Bond; Salih Ersayin

2007-03-30

This project involved industrial scale testing of a mineral processing simulator to improve the efficiency of a taconite processing plant, namely the Minorca mine. The Concentrator Modeling Center at the Coleraine Minerals Research Laboratory, University of Minnesota Duluth, enhanced the capabilities of available software, Usim Pac, by developing mathematical models needed for accurate simulation of taconite plants. This project provided funding for this technology to prove itself in the industrial environment. As the first step, data representing existing plant conditions were collected by sampling and sample analysis. Data were then balanced and provided a basis for assessing the efficiency ofmore » individual devices and the plant, and also for performing simulations aimed at improving plant efficiency. Performance evaluation served as a guide in developing alternative process strategies for more efficient production. A large number of computer simulations were then performed to quantify the benefits and effects of implementing these alternative schemes. Modification of makeup ball size was selected as the most feasible option for the target performance improvement. This was combined with replacement of existing hydrocyclones with more efficient ones. After plant implementation of these modifications, plant sampling surveys were carried out to validate findings of the simulation-based study. Plant data showed very good agreement with the simulated data, confirming results of simulation. After the implementation of modifications in the plant, several upstream bottlenecks became visible. Despite these bottlenecks limiting full capacity, concentrator energy improvement of 7% was obtained. Further improvements in energy efficiency are expected in the near future. The success of this project demonstrated the feasibility of a simulation-based approach. Currently, the Center provides simulation-based service to all the iron ore mining companies operating in northern Minnesota, and future proposals are pending with non-taconite mineral processing applications.« less