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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,693 records · Page 94

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NASA NTRS1976

Development of a computer code for calculating the steady super/hypersonic inviscid flow around real configurations. Volume 2: Code description

A numerical procedure was developed to compute the inviscid super/hypersonic flow field about complex vehicle geometries accurately and efficiently. A second-order accurate finite difference scheme is used to integrate the three-dimensional Euler equations in regions of continuous flow, while all shock waves are computed as discontinuities via the Rankine-Hugoniot jump conditions. Conformal mappings are used to develop a computational grid. The effects of blunt nose entropy layers are computed in detail. Real gas effects for equilibrium air are included using curve fits of Mollier charts. Typical calculated results for shuttle orbiter, hypersonic transport, and supersonic aircraft configurations are included to demonstrate the usefulness of this tool.

Marconi, F.↗

NASA NTRS1989

Calculation of winged-body-like flow fields using an implicit upwind space-marching code

The Mach-8 flow past a 60-deg swept fin mounted on a 12-degree ramp has been simulated using a parabolized Navier-Stokes solver employing an upwind algorithm in order to investigate the interference patterns that develop when a bow shock impinges on a wing shock. Good agreement with experimental data is found downstream of the interaction for each of three meshes of varying grid point density and computed surface pressure and heat transfer. In the wedge flow region, some disagreement with experimental data is noted for both pressure and heat transfer.

Lawrence, Scott L.↗

DOE OSTI2017

A minimally-dissipative low-Mach number solver for complex reacting flows in Open$\mathrm{FOAM}$

Large eddy simulation (LES) has become the de-facto computational tool for modeling complex reacting flows, especially in gas turbine applications. However, readily usable general-purpose LES codes for complex geometries are typically academic or proprietary/commercial in nature. In this report the objective is to develop and disseminate an open source LES tool for low-Mach number turbulent combustion using the OpenFOAM framework. In particular, a collocated-mesh approach suited for unstructured grid formulation is provided. Unlike other fluid dynamics models, LES accuracy is intricately linked to so-called primary and secondary conservation properties of the numerical discretization schemes. This implies that although the solver only evolves equations for mass, momentum, and energy, the implied discrete equation for kinetic energy (square of velocity) should be minimally-dissipative. Here, a specific spatial and temporal discretization is imposed such that this kinetic energy dissipation is minimized. The method is demonstrated using manufactured solutions approach on regular and skewed meshes for a canonical flow and a lab-scale turbulent flow problem.

42 ENGINEERING↗

DOE OSTI2025

Convective shells in the interior of Cepheid variable stars: Overshooting models based on hydrodynamic simulations

Context. Because Cepheid variable stars have long been used as a cosmic benchmark for scaling distances in our Galaxy and beyond, the accuracy of stellar evolution models for Cepheids have wide-reaching effects. However, our understanding of the dynamics in the interiors of these physically complex stars is limited. Aims. Our goal is to provide a detailed multi-dimensional picture of hydrodynamic convection and convective boundary mixing in the interior of Cepheids. Methods. Using the Modules for Experiments in Stellar Astrophysics (MESA), we studied the structure of intermediate-mass stars that cross the instability strip. Then, we performed two-dimensional hydrodynamic simulations of six stars with the fully compressible Multidimensional Stellar Implicit Code (MUSIC). Our simulations did not model the radial pulsations but focused on the interior structure of this family of stars. We developed and applied a new statistical analysis to examine convection and convective boundary mixing in the interior of these stellar simulations. Results. Based on a grid of MESA models, we demonstrated that a common structure for intermediate mass Cepheids includes an interior convective shell as well as a thin outer convective envelope. Using the extreme value theory approach to analyze our MUSIC simulation data, we found that overshooting above the convective shell fills the space between these convectively unstable layers. We developed a new statistical analysis that provides a clearer picture of how overshooting fills this layer; it also allowed us to formulate a detailed comparison between overshooting above and below the convective shell. Our analysis effectively decomposes the overshooting layer into two layers: a weak overshooting layer and a strong overshooting layer. Statistically, this is accomplished by decomposing the strongly non-Gaussian probability density function into a mixture of gamma distributions. Using our mixture model, we showed that the ratio of overshooting lengths above and below the convective shell depends directly on the radial extent of the convective shell as well as its depth in the star. We proposed a new form for the diffusion coefficient that addresses the need for overlapping overshooting layers between convective shells. We introduced the idea of a “super-mixing layer” where overshooting from both the convective shell and the convective envelope results in efficient mixing and could be viewed as merging the two adjacent convective zones.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

FORCE-DISPATCHES Integration - Initial Demonstration

Integrated energy systems (IES) combine, in mutually beneficial ways, power from variable renewable energy sources and nuclear power plants (NPP) to improve economic viability under uncertain market and weather conditions. The open-source Framework for Optimization of Resources and Economics (FORCE) tool suite, developed at Idaho National Laboratory (INL), has enabled comprehensive modeling and simulation of IES. The capabilities within FORCE include grid portfolio optimization through the Holistic Energy Resource Optimization Network (HERON) and the transient process model analysis library HYBRID, among others. Continuous efforts and investments from the IES programs have been made to expand and improve the versatility of the FORCE toolset in fiscal year 2022. Code-coupling and cross-tool communication have been important methods for improving this versatility. This report focuses on an additional workflow in the HERON tool for capacity and dispatch stochastic optimization through integration with the external tool Design Integration and Synthesis Platform to Advance Tightly Coupled Hybrid Energy Systems (DISPATCHES). DISPATCHES was primarily developed by the National Energy Technology Laboratory, in collaboration with other national laboratories, which included INL, universities, and industry partners. It is coupled to a library of algebraic models for specific plant components, and to a framework for stochastic optimization different from that provided in the current Risk Analysis Virtual Environment (RAVEN)-running-RAVEN algorithm in HERON. HERON currently conducts stochastic optimization via an outer-inner loop: it optimizes over variable capacity on the outer loop, and at each step within the capacity parameter space, conducts an inner optimization over scenarios (of market signals, demand, and/or weather patterns) and hourly dispatch throughout a user-specified number of years. On the other hand, DISPATCHES conducts stochastic optimization via an “all-at-once” strategy in which capacity variables are optimized at the same level as dispatch variables, as all scenarios are considered at once. The latter method works especially well for projects of limited size and project length, as the necessary computational power and memory increases with the number of variables and scenarios. The new capability to use the DISPATCHES workflow in HERON enhances standalone simulations by leveraging FORCE tools—namely, the economic metrics from the Tool for Economic Analysis (TEAL) and reduced-order model (ROM) sampling from RAVEN. The initial demonstration of the DISPATCHES workflow simulates an existing nuclear-case flowsheet within the DISPATCHES repository—this models a NPP with a secondary revenue stream for hydrogen production. Electrical output from the plant is converted to hydrogen via a proton-exchange membrane (PEM) electrolyzer, hydrogen tanks are used for storage, and an additional turbine is added for hydrogen combustion. Continued work regarding this FORCE-DISPATCHES integration will include automatic generation of DISPATCHES models from HERON inputs, offering analysts the option of using either the RAVEN-runsRAVEN or DISPATCHES workflow to solve technoeconomic optimization problems.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2019

Description and evaluation of the Community Ice Sheet Model (CISM) v2.1

Abstract. We describe and evaluate version 2.1 of the Community Ice Sheet Model (CISM). CISM is a parallel, 3-D thermomechanical model, written mainly in Fortran, that solves equations for the momentum balance and the thickness and temperature evolution of ice sheets. CISM's velocity solver incorporates a hierarchy of Stokes flow approximations, including shallow-shelf, depth-integrated higher order, and 3-D higher order. CISM also includes a suite of test cases, links to third-party solver libraries, and parameterizations of physical processes such as basal sliding, iceberg calving, and sub-ice-shelf melting. The model has been verified for standard test problems, including the Ice Sheet Model Intercomparison Project for Higher-Order Models (ISMIP-HOM) experiments, and has participated in the initMIP-Greenland initialization experiment. In multimillennial simulations with modern climate forcing on a 4 km grid, CISM reaches a steady state that is broadly consistent with observed flow patterns of the Greenland ice sheet. CISM has been integrated into version 2.0 of the Community Earth System Model, where it is being used for Greenland simulations under past, present, and future climates. The code is open-source with extensive documentation and remains under active development.

58 GEOSCIENCES↗

NASA NTRS1993

Semi-discrete Galerkin solution of the compressible boundary-layer equations with viscous-inviscid interaction

A semi-discrete Galerkin (SDG) method is under development to model attached, turbulent, and compressible boundary layers for transonic airfoil analysis problems. For the boundary-layer formulation the method models the spatial variable normal to the surface with linear finite elements and the time-like variable with finite differences. A Dorodnitsyn transformed system of equations is used to bound the infinite spatial domain thereby providing high resolution near the wall and permitting the use of a uniform finite element grid which automatically follows boundary-layer growth. The second-order accurate Crank-Nicholson scheme is applied along with a linearization method to take advantage of the parabolic nature of the boundary-layer equations and generate a non-iterative marching routine. The SDG code can be applied to any smoothly-connected airfoil shape without modification and can be coupled to any inviscid flow solver. In this analysis, a direct viscous-inviscid interaction is accomplished between the Euler and boundary-layer codes through the application of a transpiration velocity boundary condition. Results are presented for compressible turbulent flow past RAE 2822 and NACA 0012 airfoils at various freestream Mach numbers, Reynolds numbers, and angles of attack.

Day, Brad A.↗

NASA NTRS2002

Solar Electric Propulsion Vehicle Design Study for Cargo Transfer to Earth-moon L1

A design study for a cargo transfer vehicle using solar electric propulsion was performed for NASA's Revolutionary Aerospace Systems Concepts program. Targeted for 2016, the solar electric propulsion (SEP) transfer vehicle is required to deliver a propellant supply module with a mass of approximately 36 metric tons from Low Earth Orbit to the first Earth-Moon libration point (LL1) within 270 days. Following an examination of propulsion and power technology options, a SEP transfer vehicle design was selected that incorporated large-area (approx. 2700 sq m) thin film solar arrays and a clustered engine configuration of eight 50 kW gridded ion thrusters mounted on an articulated boom. Refinement of the SEP vehicle design was performed iteratively to properly estimate the required xenon propellant load for the out-bound orbit transfer. The SEP vehicle performance, including the xenon propellant estimation, was verified via the SNAP trajectory code. Further efforts are underway to extend this system model to other orbit transfer missions.

Sarver-Verhey, Timothy R.↗

DOE OSTI2017

High Level Waste in Salt Repositories: Experiments and Simulations of Evaporation in the Underground - 17167

Advances in simulation of coupled heat and mass transfer in granular salt using the Finite Element Heat and Mass Transfer Code (FEHM) is presented in this paper. The modeling focuses on reproducing the results of an in-situ subsurface evaporation experiment beginning during the summer of 2015 carried out in the underground at the Waste Isolation Pilot Plant (WIPP). Run-of-mine (granular) salt was placed in a metal pan, and sample mass, as well as ambient temperature and humidity, were measured continuously on a data logger through May 2016. Changes in moisture content of the salt are interpreted from the change in mass, and these data provide insight into evaporation and water retention characteristics from salt in the WIPP underground. To allow simulation of the experimental data, FEHM was modified to include a variable humidity boundary condition. The new humidity boundary condition can adjust streams of inflowing air to reflect fractions of air and water at prescribed temperature and pressure conditions that in turn represent relative humidity. Attributes for the flow such as temperature, air mass fraction, and humidity can be specified for inflowing air. The in-situ experiment provided data for validation of FEHM code development to accurately compute water-vapor pressure lowering due to dissolved salt and capillary pressure for pore water stored granular WIPP salt. Using this new boundary condition capabilities, a numerical representation of the pan experiment was created. The numerical domain is a 2-dimensional square grid of 30 by 30 cm axes. Salt and air properties are assigned based on measured values. A low flow rate of air is specified across the pile of salt to represent drift ventilation airflow. Humidity and temperature of the flowing air are fixed to measured values, and the simulated pile of salt is allowed to take up or release water based only on gradients in humidity and water-vapor pressure. Mass changes of the modeled salt pan were compared to measured mass changes in the bench-scale experiment. Directionality of the modeled changes tracks well with measured values, with good correlation between peak and valley inflection points. This shows that in situations with airflow where the relative humidity boundary can apply, FEHM can produce accurate values if humidity, air flow, and initial conditions are well established. Finally, this work supports phased-field-thermal testing in salt planned for the underground at WIPP that is expected to begin in early 2017. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

NASA NTRS1989

Development of an efficient multigrid code for 3-D Navier-Stokes equations

A multigrid acceleration technique has been developed to solve the three-dimensional Navier-Stokes equations efficiently. An explicit multistage Runge-Kutta type of time-stepping scheme is used as the basic algorithm in conjunction with the multigrid scheme. Solutions for flow over a finite wing have been obtained on extremely fine meshes in order to achieve grid convergence of the solutions. Present solutions indicate that the number of multigrid cycles required to achieve a given level of convergence does not increase with the number of mesh points employed, making it a very attractive scheme for fine meshes.

Vatsa, Veer N.↗

DOE OSTI2022

Quantification of the importance of the modeling fidelity in the Best Estimate Plus Uncertainty analysis

In this work, the multi-physics coupling of CTF-PARCS for both steady-state and transient simulations is evaluated focusing on the quantification of the importance of the modeling fidelity when applied to the Best Estimate Plus Uncertainty safety analysis. For the steady-state, a Picard iteration approach is adopted in the coupled code while for the transient an explicit approach has been developed as a first step. The CTF-PARCS coupling is applied to the REA at HFP BOC scenario proposed in the exercise I-2c of LWR-UAM benchmark Phase III. Two different modeling choices are investigated for the nominal calculations. The first consists of including the 3D burnup information in CTF, and the second of modeling the spacers grids in both PARCS and CTF. It is observed that due to the degradation of the fuel thermal conductivity, the 3D burnup inclusion in CTF leads to significant higher centerline temperatures than the base case, with a difference up to 300 K. The spacer grids modeling shows the expected power and temperature decrease in the axial positions of the spacer grids. For the uncertainty quantification study, the multi-physics modeling including the burnup information in CTF is used. The results show that the inserted reactivity has a relative standard deviation of 13.6% mainly attributed to the nuclear data. The maximum linear power has a relative standard deviation of 16.2% due to the nuclear data as well, while the maximum centerline temperature has a relative standard deviation of 3.5% primarily caused by the fuel thermal conductivity. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

NASA NTRS1992

Numerical, analytical, experimental study of fluid dynamic forces in seals

NASA/Lewis Research Center is sponsoring a program for providing computer codes for analyzing and designing turbomachinery seals for future aerospace and engine systems. The program is made up of three principal components: (1) the development of advanced three dimensional (3-D) computational fluid dynamics codes, (2) the production of simpler two dimensional (2-D) industrial codes, and (3) the development of a knowledge based system (KBS) that contains an expert system to assist in seal selection and design. The first task has been to concentrate on cylindrical geometries with straight, tapered, and stepped bores. Improvements have been made by adoption of a colocated grid formulation, incorporation of higher order, time accurate schemes for transient analysis and high order discretization schemes for spatial derivatives. This report describes the mathematical formulations and presents a variety of 2-D results, including labyrinth and brush seal flows. Extensions of 3-D are presently in progress.

Shapiro, William↗

NASA NTRS1993

Acceleration of convergence and spectrum transformation of implicit finite difference operators associated with Navier-Stokes equations

Implicit difference operator spectra are presently computed by applying eigensystem analysis techniques to finite-difference formulations of 2D Euler and Navier-Stokes equations, and attention is given to these iterative methods' convergence and stability characteristics by taking into account the effects of grid geometry, time-step, numerical viscosity, and boundary conditions. On the basis of the eigenvalue distributions for various flow configurations, the feasibility of applying such convergence-acceleration techniques as eigenvalue annihilation and relaxation is discussed. Spectrum-shifting is applied to NASA-Ames' ARC2D flow code, achieving a 20-33 percent efficiency.

Saleem, M.↗

NASA NTRS1993

Multigrid methods and high order finite difference for flow in transition - Effects of isolated and distributed roughness elements

The high order finite difference and multigrid methods have been successfully applied to direct numerical simulation (DNS) for flow transition in 3D channels and 3D boundary layers with 2D and 3D isolated and distributed roughness in a curvilinear coordinate system. A fourth-order finite difference technique on stretched and staggered grids, a fully-implicit time marching scheme, a semicoarsening multigrid method associated with line distributive relaxation scheme, and a new treatment of the outflow boundary condition, which needs only a very short buffer domain to damp all wave reflection, are developed. These approaches make the multigrid DNS code very accurate and efficient. This makes us not only able to do spatial DNS for the 3D channel and flat plate at low computational costs, but also able to do spatial DNS for transition in the 3D boundary layer with 3D single and multiple roughness elements. Numerical results show good agreement with the linear stability theory, the secondary instability theory, and a number of laboratory experiments.

Liu, C.↗

NASA NTRS2006

NASA Tech Briefs, September 2006

Topics covered include: Improving Thermomechanical Properties of SiC/SiC Composites; Aerogel/Particle Composites for Thermoelectric Devices; Patches for Repairing Ceramics and Ceramic- Matrix Composites; Lower-Conductivity Ceramic Materials for Thermal-Barrier Coatings; An Alternative for Emergency Preemption of Traffic Lights; Vehicle Transponder for Preemption of Traffic Lights; Automated Announcements of Approaching Emergency Vehicles; Intersection Monitor for Traffic-Light-Preemption System; Full-Duplex Digital Communication on a Single Laser Beam; Stabilizing Microwave Frequency of a Photonic Oscillator; Microwave Oscillators Based on Nonlinear WGM Resonators; Pointing Reference Scheme for Free-Space Optical Communications Systems; High-Level Performance Modeling of SAR Systems; Spectral Analysis Tool 6.2 for Windows; Multi-Platform Avionics Simulator; Silicon-Based Optical Modulator with Ferroelectric Layer; Multiplexing Transducers Based on Tunnel-Diode Oscillators; Scheduling with Automated Resolution of Conflicts; Symbolic Constraint Maintenance Grid; Discerning Trends in Performance Across Multiple Events; Magnetic Field Solver; Computing for Aiming a Spaceborne Bistatic- Radar Transmitter; 4-Vinyl-1,3-Dioxolane-2-One as an Additive for Li-Ion Cells; Probabilistic Prediction of Lifetimes of Ceramic Parts; STRANAL-PMC Version 2.0; Micromechanics and Piezo Enhancements of HyperSizer; Single-Phase Rare-Earth Oxide/Aluminum Oxide Glasses; Tilt/Tip/Piston Manipulator with Base-Mounted Actuators; Measurement of Model Noise in a Hard-Wall Wind Tunnel; Loci-STREAM Version 0.9; The Synergistic Engineering Environment; Reconfigurable Software for Controlling Formation Flying; More About the Tetrahedral Unstructured Software System; Computing Flows Using Chimera and Unstructured Grids; Avoiding Obstructions in Aiming a High-Gain Antenna; Analyzing Aeroelastic Stability of a Tilt-Rotor Aircraft; Tracking Positions and Attitudes of Mars Rovers; Stochastic Evolutionary Algorithms for Planning Robot Paths; Compressible Flow Toolbox; Rapid Aeroelastic Analysis of Blade Flutter in Turbomachines; General Flow-Solver Code for Turbomachinery Applications; Code for Multiblock CFD and Heat-Transfer Computations; Rotating-Pump Design Code; Covering a Crucible with Metal Containing Channels; Repairing Fractured Bones by Use of Bioabsorbable Composites; Kalman Filter for Calibrating a Telescope Focal Plane; Electronic Absolute Cartesian Autocollimator; Fiber-Optic Gratings for Lidar Measurements of Water Vapor; Simulating Responses of Gravitational-Wave Instrumentation; SOFTC: A Software Correlator for VLBI; Progress in Computational Simulation of Earthquakes; Database of Properties of Meteors; Computing Spacecraft Solar-Cell Damage by Charged Particles; Thermal Model of a Current-Carrying Wire in a Vacuum; Program for Analyzing Flows in a Complex Network; Program Predicts Performance of Optical Parametric Oscillators; Processing TES Level-1B Data; Automated Camera Calibration; Tracking the Martian CO2 Polar Ice Caps in Infrared Images; Processing TES Level-2 Data; SmaggIce Version 1.8; Solving the Swath Segment Selection Problem; The Spatial Standard Observer; Less-Complex Method of Classifying MPSK; Improvement in Recursive Hierarchical Segmentation of Data; Using Heaps in Recursive Hierarchical Segmentation of Data; Tool for Statistical Analysis and Display of Landing Sites; Automated Assignment of Proposals to Reviewers; Array-Pattern-Match Compiler for Opportunistic Data Analysis; Pre-Processor for Compression of Multispectral Image Data; Compressing Image Data While Limiting the Effects of Data Losses; Flight Operations Analysis Tool; Improvement in Visual Target Tracking for a Mobile Robot; Software for Simulating Air Traffic; Automated Vectorization of Decision-Based Algorithms; Grayscale Optical Correlator Workbench; "One-Stop Shopping" for Ocean Remote-Sensing and Model Data; State Analysis Database Tool; Generating CAHV and CAHVOmages with Shadows in ROAMS; Improving UDP/IP Transmission Without Increasing Congestion; FORTRAN Versions of Reformulated HFGMC Codes; Program for Editing Spacecraft Command Sequences; Flight-Tested Prototype of BEAM Software; Mission Scenario Development Workbench; Marsviewer; Tool for Analysis and Reduction of Scientific Data; ASPEN Version 3.0; Secure Display of Space-Exploration Images; Digital Front End for Wide-Band VLBI Science Receiver; Multifunctional Tanks for Spacecraft; Lightweight, Segmented, Mostly Silicon Telescope Mirror; Assistant for Analyzing Tropical-Rain-Mapping Radar Data; and Anion-Intercalating Cathodes for High-Energy- Density Cells.

Source record↗

NASA NTRS2015

Comparison of High-Order and Low-Order Methods for Large-Eddy Simulation of a Compressible Shear Layer

The objective of this work is to compare a high-order solver with a low-order solver for performing Large-Eddy Simulations (LES) of a compressible mixing layer. The high-order method is the Wave-Resolving LES (WRLES) solver employing a Dispersion Relation Preserving (DRP) scheme. The low-order solver is the Wind-US code, which employs the second-order Roe Physical scheme. Both solvers are used to perform LES of the turbulent mixing between two supersonic streams at a convective Mach number of 0.46. The high-order and low-order methods are evaluated at two different levels of grid resolution. For a fine grid resolution, the low-order method produces a very similar solution to the highorder method. At this fine resolution the effects of numerical scheme, subgrid scale modeling, and filtering were found to be negligible. Both methods predict turbulent stresses that are in reasonable agreement with experimental data. However, when the grid resolution is coarsened, the difference between the two solvers becomes apparent. The low-order method deviates from experimental results when the resolution is no longer adequate. The high-order DRP solution shows minimal grid dependence. The effects of subgrid scale modeling and spatial filtering were found to be negligible at both resolutions. For the high-order solver on the fine mesh, a parametric study of the spanwise width was conducted to determine its effect on solution accuracy. An insufficient spanwise width was found to impose an artificial spanwise mode and limit the resolved spanwise modes. We estimate that the spanwise depth needs to be 2.5 times larger than the largest coherent structures to capture the largest spanwise mode and accurately predict turbulent mixing.

large eddy simulations↗

NASA NTRS2015

Comparison of High-Order and Low-Order Methods for Large-Eddy Simulation of a Compressible Shear Layer

The objective of this work is to compare a high-order solver with a low-order solver for performing large-eddy simulations (LES) of a compressible mixing layer. The high-order method is the Wave-Resolving LES (WRLES) solver employing a Dispersion Relation Preserving (DRP) scheme. The low-order solver is the Wind-US code, which employs the second-order Roe Physical scheme. Both solvers are used to perform LES of the turbulent mixing between two supersonic streams at a convective Mach number of 0.46. The high-order and low-order methods are evaluated at two different levels of grid resolution. For a fine grid resolution, the low-order method produces a very similar solution to the high-order method. At this fine resolution the effects of numerical scheme, subgrid scale modeling, and filtering were found to be negligible. Both methods predict turbulent stresses that are in reasonable agreement with experimental data. However, when the grid resolution is coarsened, the difference between the two solvers becomes apparent. The low-order method deviates from experimental results when the resolution is no longer adequate. The high-order DRP solution shows minimal grid dependence. The effects of subgrid scale modeling and spatial filtering were found to be negligible at both resolutions. For the high-order solver on the fine mesh, a parametric study of the spanwise width was conducted to determine its effect on solution accuracy. An insufficient spanwise width was found to impose an artificial spanwise mode and limit the resolved spanwise modes. We estimate that the spanwise depth needs to be 2.5 times larger than the largest coherent structures to capture the largest spanwise mode and accurately predict turbulent mixing.

large eddy simulations↗

DOE OSTI2020

Scalable molecular dynamics on CPU and GPU architectures with NAMD

NAMD is a molecular dynamics program designed for high-performance simulations of very large biological objects on CPU- and GPU-based architectures. NAMD offers scalable performance on petascale parallel supercomputers consisting of hundreds of thousands of cores, as well as on inexpensive commodity clusters commonly found in academic environments. It is written in C++ and leans on Charm++ parallel objects for optimal performance on low-latency architectures. NAMD is a versatile, multipurpose code that gathers state-of-the-art algorithms to carry out simulations in apt thermodynamic ensembles, using the widely popular CHARMM, AMBER, OPLS, and GROMOS biomolecular force fields. Here, we review the main features of NAMD that allow both equilibrium and enhanced-sampling molecular dynamics simulations with numerical efficiency. We describe the underlying concepts utilized by NAMD and their implementation, most notably for handling long-range electrostatics; controlling the temperature, pressure, and pH; applying external potentials on tailored grids; leveraging massively parallel resources in multiple-copy simulations; and hybrid quantum-mechanical/molecular-mechanical descriptions. We detail the variety of options offered by NAMD for enhanced-sampling simulations aimed at determining free-energy differences of either alchemical or geometrical transformations and outline their applicability to specific problems. Last, we discuss the roadmap for the development of NAMD and our current efforts toward achieving optimal performance on GPU-based architectures, for pushing back the limitations that have prevented biologically realistic billion-atom objects to be fruitfully simulated, and for making large-scale simulations less expensive and easier to set up, run, and analyze. NAMD is distributed free of charge with its source code at www.ks.uiuc.edu.

high-performance computing↗