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At least 613 records · Page 34

All sources NASA NTRS DOE OSTI

DOE OSTI2021

Assembly and Analysis of Cell-Scale Membrane Envelopes

The march toward exascale computing will enable routine molecular simulation of larger and more complex systems, for example, simulation of entire viral particles, on the scale of approximately billions of atoms-a simulation size commensurate with a small bacterial cell. Anticipating the future hardware capabilities that will enable this type of research and paralleling advances in experimental structural biology, efforts are currently underway to develop software tools, procedures, and workflows for constructing cell-scale structures. Herein, we describe our efforts in developing and implementing an efficient and robust workflow for construction of cell-scale membrane envelopes and embedding membrane proteins into them. A new approach for construction of massive membrane structures that are stable during the simulations is built on implementing a subtractive assembly technique coupled with the development of a structure concatenation tool (fastmerge), which eliminates overlapping elements based on volumetric criteria rather than adding successive molecules to the simulation system. Using this approach, we have constructed two "protocells" consisting of MARTINI coarse-grained beads to represent cellular membranes, one the size of a cellular organelle and another the size of a small bacterial cell. The membrane envelopes constructed here remain whole during the molecular dynamics simulations performed and exhibit water flux only through specific proteins, demonstrating the success of our methodology in creating tight cell-like membrane compartments. Extended simulations of these cell-scale structures highlight the propensity for nonspecific interactions between adjacent membrane proteins leading to the formation of protein microclusters on the cell surface, an insight uniquely enabled by the scale of the simulations. We anticipate that the experiences and best practices presented here will form the basis for the next generation of cell-scale models, which will begin to address the addition of soluble proteins, nucleic acids, and small molecules essential to the function of a cell.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Artificial Intelligence for imaging Cherenkov detectors at the EIC

Abstract Imaging Cherenkov detectors form the backbone of particle identification (PID) at the future Electron Ion Collider (EIC). Currently all the designs for the first EIC detector proposal use a dual Ring Imaging CHerenkov (dRICH) detector in the hadron endcap, a Detector for Internally Reflected Cherenkov (DIRC) light in the barrel, and a modular RICH (mRICH) in the electron endcap. These detectors involve optical processes with many photons that need to be tracked through complex surfaces at the simulation level, while for reconstruction they rely on pattern recognition of ring images. This proceeding summarizes ongoing efforts and possible applications of AI for imaging Cherenkov detectors at EIC. In particular we will provide the example of the dRICH for the AI-assisted design and of the DIRC for simulation and particle identification from complex patterns and discuss possible advantages of using AI.

Instruments & Instrumentation↗

NASA NTRS1993

Techniques and resources for storm-scale numerical weather prediction

The topics discussed include the following: multiscale application of the 5th-generation PSU/NCAR mesoscale model, the coupling of nonhydrostatic atmospheric and hydrostatic ocean models for air-sea interaction studies; a numerical simulation of cloud formation over complex topography; adaptive grid simulations of convection; an unstructured grid, nonhydrostatic meso/cloud scale model; efficient mesoscale modeling for multiple scales using variable resolution; initialization of cloud-scale models with Doppler radar data; and making effective use of future computing architectures, networks, and visualization software.

Droegemeier, Kelvin↗

NASA NTRS2003

Simulation of Combustion Systems with Realistic g-jitter

In this project a transient, fully three-dimensional computer simulation code was developed to simulate the effects of realistic g-jitter on a number of combustion systems. The simulation code is capable of simulating flame spread on a solid and nonpremixed or premixed gaseous combustion in nonturbulent flow with simple combustion models. Simple combustion models were used to preserve computational efficiency since this is meant to be an engineering code. Also, the use of sophisticated turbulence models was not pursued (a simple Smagorinsky type model can be implemented if deemed appropriate) because if flow velocities are large enough for turbulence to develop in a reduced gravity combustion scenario it is unlikely that g-jitter disturbances (in NASA's reduced gravity facilities) will play an important role in the flame dynamics. Acceleration disturbances of realistic orientation, magnitude, and time dependence can be easily included in the simulation. The simulation algorithm was based on techniques used in an existing large eddy simulation code which has successfully simulated fire dynamics in complex domains. A series of simulations with measured and predicted acceleration disturbances on the International Space Station (ISS) are presented. The results of this series of simulations suggested a passive isolation system and appropriate scheduling of crew activity would provide a sufficiently "quiet" acceleration environment for spherical diffusion flames.

Mell, William E.↗

DOE OSTI2020

Analytic Modeling of a Deep Shielding Problem

Previous generations of scientists would make tremendous efforts to simplify non-tractable problems and generate simpler models that preserved the fundamental physics. This process involved applying assumptions and simplifications to reduce the complexity of the problem until it reached a solvable form. Each assumption and simplification was chosen and applied with the intent to preserve the essential physics of the problem, since, if the core physics of the problem were eliminated, the simplified model served no purpose. Moreover, if done correctly, solutions to the reduced model would serve as useful approximations to the original problem. In a sense, solving the simple models laid the ground-work for and provided insight into the more complex problem. Today, however, the affordability of high performance computing has essentially replaced the process for analyzing complex problems. Rather than "building up" a problem by understanding smaller, simpler models, a user generally relies on powerful computational tools to directly arrive at solutions to complex problems. As computational resources grow, users continue trying to simulate new, more complex, or more detailed problems, resulting in continual stress on both the code and computational resources. When these resources are limited, the user will have to make concessions by simplifying the problem while trying to preserve important details. In the context of the Monte Carlo N-Particle radiation transport simulation tool, simplifications typically come as reductions in geometry, or by using variance reduction techniques. Both approaches can influence the physics of the problem, leading to potentially inaccurate or non-physical results. Errors can also be introduced as a result of faulty input into a computational tool: something as simple as transposing numbers in a tally input can result in incorrect answers. In this paradigm, reduced complexity computational and analytical models still have an important purpose. The explicit form of an analytic solution is arguably the best way to understand the qualitative properties of simple models. In contrast to "building up" a complex problem through understanding simpler problems, results from detailed computational scenarios can be better explained by "building down" the complex model through simple models rooted in the fundamental or essential phenomenology. Simplified analytic and computational models can be used to 1) increase a user's confidence in the computational solution of a complex model, 2) confirm there are no user input errors, and 3) ensure essential assumptions of the simulation tool are preserved. This process of using analytic models to develop a more valuable analysis of simulation results is named the results assessment methodology. The utility of the results assessment methodology and a complimentary sensitivity analysis is exemplified through the analysis of the neutron flux in a dry used fuel storage cask. This application was chosen due to current scientific interest in used nuclear fuel storage.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2020

Analytic Modeling of a Deep Shielding Problem

Previous generations of scientists would make tremendous efforts to simplify non-tractable problems and generate simpler models that preserved the fundamental physics. This process involved applying assumptions and simplifications to reduce the complexity of the problem until it reached a solvable form. Each assumption and simplification was chosen and applied with the intent to preserve the essential physics of the problem, since, if the core physics of the problem were eliminated, the simplified model served no purpose. Moreover, if done correctly, solutions to the reduced model would serve as useful approximations to the original problem. In a sense, solving the simple models laid the ground-work for and provided insight into the more complex problem. Today, however, the affordability of high performance computing has essentially replaced the process for analyzing complex problems. Rather than "building up" a problem by understanding smaller, simpler models, a user generally relies on powerful computational tools to directly arrive at solutions to complex problems. As computational resources grow, users continue trying to simulate new, more complex, or more detailed problems, resulting in continual stress on both the code and computational resources. When these resources are limited, the user will have to make concessions by simplifying the problem while trying to preserve important details. In the context of the Monte Carlo N-Particle radiation transport simulation tool, simplifications typically come as reductions in geometry, or by using variance reduction techniques. Both approaches can influence the physics of the problem, leading to potentially inaccurate or non-physical results. Errors can also be introduced as a result of faulty input into a computational tool: something as simple as transposing numbers in a tally input can result in incorrect answers. In this paradigm, reduced complexity computational and analytical models still have an important purpose. The explicit form of an analytic solution is arguably the best way to understand the qualitative properties of simple models. In contrast to "building up" a complex problem through understanding simpler problems, results from detailed computational scenarios can be better explained by "building down" the complex model through simple models rooted in the fundamental or essential phenomenology. Simplified analytic and computational models can be used to 1) increase a user's confidence in the computational solution of a complex model, 2) con firm there are no user input errors, and 3) ensure essential assumptions of the simulation tool are preserved. This process of using analytic models to develop a more valuable analysis of simulation results is named the results assessment methodology. The utility of the results assessment methodology and a complimentary sensitivity analysis is exempli fied through the analysis of the neutron flux in a dry used fuel storage cask. This application was chosen due to current scientific interest in used nuclear fuel storage.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

Analytic Modeling of a Deep Shielding Problem

Previous generations of scientists would make tremendous efforts to simplify non-tractable problems and generate simpler models that preserved the fundamental physics. This process involved applying assumptions and simplifications to reduce the complexity of the problem until it reached a solvable form. Each assumption and simplification was chosen and applied with the intent to preserve the essential physics of the problem, since, if the core physics of the problem were eliminated, the simplified model served no purpose. Moreover, if done correctly, solutions to the reduced model would serve as useful approximations to the original problem. In a sense, solving the simple models laid the ground-work for and provided insight into the more complex problem. Today, however, the affordability of high performance computing has essentially replaced the process for analyzing complex problems. Rather than "building up" a problem by understanding smaller, simpler models, a user generally relies on powerful computational tools to directly arrive at solutions to complex problems. As computational resources grow, users continue trying to simulate new, more complex, or more detailed problems, resulting in continual stress on both the code and computational resources. When these resources are limited, the user will have to make concessions by simplifying the problem while trying to preserve important details. In the context of MCNP, simplifications typically come as reductions in geometry, or by using variance reduction techniques. Both approaches can influence the physics of the problem, leading to potentially inaccurate or non-physical results. Errors can also be introduced as a result of faulty input into a computational tool: something as simple as transposing numbers in a tally input can result in incorrect answers. In this paradigm, reduced complexity computational and analytical models still have an important purpose. The explicit form of an analytic solution is arguably the best way to understand the qualitative properties of simple models. In contrast to "building up" a complex problem through understanding simpler problems, results from detailed computational scenarios can be better explained by "building down" the complex model through simple models rooted in the fundamental or essential phenomenology. Simplified analytic and computational models can be used to 1) increase a user's confidence in the computational solution of a complex model, 2) confirm there are no user input errors, and 3) ensure essential assumptions of the simulation tool are preserved. This process of using analytic models to develop a more valuable analysis of simulation results is named the results analysis methodology. The utility of the results assessment methodology and a complimentary sensitivity analysis is exemplified through the analysis of the neutron flux in a dry used fuel storage cask. This application was chosen due to current scientific interest in used nuclear fuel storage.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1990

High performance processors for real-time flight simulation

In order to meet the requirements of the NASA Langley Research Center for simulating the increased complexity and higher performance of modern aircraft, a flight simulation computing system with very high scalar performance is needed. The requirements and proposed response, probable areas of difficulty, planned implementation, and current status and plans are reviewed. A solution utilizing centralized minisupercomputers coupled with a proven real-time network technology will provide engineers and research scientists with the tools required for high-performance flight simulation. Subsequent to testing and verification of the initial simulation, general-purpose configuration management software with a nonconfiguration dependent serial highway driver software will be integrated to support any arbitrary combination of simulation sites.

Cleveland, Jeff I., II↗

NASA NTRS2012

Development of a Robust and Efficient Parallel Solver for Unsteady Turbomachinery Flows

The traditional design and analysis practice for advanced propulsion systems relies heavily on expensive full-scale prototype development and testing. Over the past decade, use of high-fidelity analysis and design tools such as CFD early in the product development cycle has been identified as one way to alleviate testing costs and to develop these devices better, faster and cheaper. In the design of advanced propulsion systems, CFD plays a major role in defining the required performance over the entire flight regime, as well as in testing the sensitivity of the design to the different modes of operation. Increased emphasis is being placed on developing and applying CFD models to simulate the flow field environments and performance of advanced propulsion systems. This necessitates the development of next generation computational tools which can be used effectively and reliably in a design environment. The turbomachinery simulation capability presented here is being developed in a computational tool called Loci-STREAM [1]. It integrates proven numerical methods for generalized grids and state-of-the-art physical models in a novel rule-based programming framework called Loci [2] which allows: (a) seamless integration of multidisciplinary physics in a unified manner, and (b) automatic handling of massively parallel computing. The objective is to be able to routinely simulate problems involving complex geometries requiring large unstructured grids and complex multidisciplinary physics. An immediate application of interest is simulation of unsteady flows in rocket turbopumps, particularly in cryogenic liquid rocket engines. The key components of the overall methodology presented in this paper are the following: (a) high fidelity unsteady simulation capability based on Detached Eddy Simulation (DES) in conjunction with second-order temporal discretization, (b) compliance with Geometric Conservation Law (GCL) in order to maintain conservative property on moving meshes for second-order time-stepping scheme, (c) a novel cloud-of-points interpolation method (based on a fast parallel kd-tree search algorithm) for interfaces between turbomachinery components in relative motion which is demonstrated to be highly scalable, and (d) demonstrated accuracy and parallel scalability on large grids (approx 250 million cells) in full turbomachinery geometries.

West, Jeff↗

DOE OSTI2023

Exploring model complexity in machine learned potentials for simulated properties

Abstract Machine learning (ML) enables the development of interatomic potentials with the accuracy of first principles methods while retaining the speed and parallel efficiency of empirical potentials. While ML potentials traditionally use atom-centered descriptors as inputs, different models such as linear regression and neural networks map descriptors to atomic energies and forces. This begs the question: what is the improvement in accuracy due to model complexity irrespective of descriptors? We curate three datasets to investigate this question in terms of ab initio energy and force errors: (1) solid and liquid silicon, (2) gallium nitride, and (3) the superionic conductor Li $$_{10}$$ 10 Ge(PS $$_{6}$$ 6 ) $$_{2}$$ 2 (LGPS). We further investigate how these errors affect simulated properties and verify if the improvement in fitting errors corresponds to measurable improvement in property prediction. By assessing different models, we observe correlations between fitting quantity (e.g. atomic force) error and simulated property error with respect to ab initio values. Graphical abstract

Rohskopf, A. (ORCID:0000000227128296)↗

NASA NTRS2007

A Project Management Approach to Using Simulation for Cost Estimation on Large, Complex Software Development Projects

It is very difficult for project managers to develop accurate cost and schedule estimates for large, complex software development projects. None of the approaches or tools available today can estimate the true cost of software with any high degree of accuracy early in a project. This paper provides an approach that utilizes a software development process simulation model that considers and conveys the level of uncertainty that exists when developing an initial estimate. A NASA project will be analyzed using simulation and data from the Software Engineering Laboratory to show the benefits of such an approach.

Mizell, Carolyn↗

NASA NTRS1992

Numerical simulations of turbulent premixed H2/O2/N2 flames with complex chemistry

Premixed stoichiometric H2/O2/N2 flames propagating in two-dimensional turbulence were studied using direct numerical simulation (simulations in which all fluid and thermochemical scales are fully resolved) including realistic chemical kinetics and molecular transport. Results are compared with earlier zero-chemistry (flame sheet) and one-step chemistry simulations. Consistent with the simpler models, the turbulent flame with realistic chemistry aligns preferentially with extensive strain rates in the tangent plane and flame curvature probability density functions are close to symmetric with near-zero means. By contrast to simple-chemistry results with non-unity Lewis numbers (ratio of thermal to species diffusivity), local flame structure does not correlate with curvature but rather with tangential strain rate. Turbulent straining results in substantial thinning of the flame relative to the steady unstrained laminar case. Heat release and H2O2 contours remain thin and connected ('flamelet-like') while species including H-atom and OH are more diffuse. Peak OH concentration occurs well behind the peak heat-release zone. The feasibility of incorporating realistic chemistry into full turbulence simulations to address issues such as pollutant formation in hydrocarbon-air flames is suggested.

Baum, M.↗

NASA NTRS1987

Effect of motion cues during complex curved approach and landing tasks: A piloted simulation study

A piloted simulation study was conducted to examine the effect of motion cues using a high fidelity simulation of commercial aircraft during the performance of complex approach and landing tasks in the Microwave Landing System (MLS) signal environment. The data from these tests indicate that in a high complexity MLS approach task with moderate turbulence and wind, the pilot uses motion cues to improve path tracking performance. No significant differences in tracking accuracy were noted for the low and medium complexity tasks, regardless of the presence of motion cues. Higher control input rates were measured for all tasks when motion was used. Pilot eye scan, as measured by instrument dwell time, was faster when motion cues were used regardless of the complexity of the approach tasks. Pilot comments indicated a preference for motion. With motion cues, pilots appeared to work harder in all levels of task complexity and to improve tracking performance in the most complex approach task.

Scanlon, Charles H.↗

NASA NTRS2017

An ODE-Based Wall Model for Turbulent Flow Simulations

Fully automated meshing for Reynolds-Averaged Navier-Stokes Simulations, Mesh generation for complex geometry continues to be the biggest bottleneck in the RANS simulation process; Fully automated Cartesian methods routinely used for inviscid simulations about arbitrarily complex geometry; These methods lack of an obvious & robust way to achieve near wall anisotropy; Goal: Extend these methods for RANS simulation without sacrificing automation, at an affordable cost; Note: Nothing here is limited to Cartesian methods, and much becomes simpler in a body-fitted setting.

Wall Model↗

NASA NTRS1995

Managing Complexity in Multidisciplinary Visualization

As high performance computing technology progresses, computational simulations are becoming more advanced in their capabilities. In the computational aerosciences domain, single discipline steady-state simulations computed on a single grid are far from the state-of-the-art. In their place are complex, time-dependent multidisciplinary simulations that attempt to model a given geometry more realistically. The product of these multidisciplinary simulations is a massive amount of data stored in different formats, grid topologies, units of measure, etc., as a result of the differences in the simulated physical domains. In addition to the challenges posed by setting up and performing the simulation, additional challenges exist in analyzing computational results. Visualization plays an important role in the advancement of multidisciplinary simulations. To date, visualization has been used to aid in the interpretation of large amounts of simulation data. Because the human visual system is effective in digesting a large amount of information presented graphically, visualization has helped simulation scientists to understand complex simulation results. As these simulations become even more complex, integrating several different physical domains, visualization will be critical to digest the massive amount of information. Another important role for visualization is to provide a common communication medium from which the domain scientists can use to develop, debug, and analyze their work. Multidisciplinary analyses are the next step in simulation technology, not only in computational aerosciences, but in many other areas such as global climate modeling. Visualization researchers must understand and work towards the challenges posed by multidisciplinary simulation scenarios. This paper addresses some of these challenges, describing technologies that must be investigated to create a useful visualization analysis tool for domain scientists.

Miceli, Kristina D.↗

DOE OSTI2022

Voronoi Meshing to Accurately Capture Geological Structure in Subsurface Simulations

Mesh generation lies at the interface of geological modeling and reservoir simulation. Highly skewed or very small grid cells may be necessary to accurately capture the geometry of geological features, but the resulting poorly scaled or small grid cells can have a substantial negative impact on simulator accuracy and speed. One way to minimize numerical errors caused by gridding complex structures is to simulate on high-quality Voronoi meshes, which reduce grid orientation effects in fluid flow. This work presents a complete methodology to create Voronoi simulation grids, model fluid flow in complex geological systems, and visualize the results. A recently developed Voronoi meshing method that can automatically generate provably good unstructured meshes that conform to input surfaces creating closed volumes is used. Initially an analytical benchmark simulation is presented to validate the quality of the meshes and simulation results and demonstrate the superiority of simulation results using Voronoi meshes over flexed-hexahedral meshes on a domain with internal features. Next, meshes are created for test structures representing four of the most common geological features in the subsurface: layering, pinch-out, an interior lens that tapers to zero thickness on all sides and a fault with offset. Two benchmark flow simulations are run for each test structure. Finally, a realistic geological example for CO 2 injection into an anticline is simulated. Three realizations of the Voronoi mesh at the same resolution are generated for the simulations. Each mesh is highly refined near the injection wells and coarse in areas of less interest. These three meshes are used to model the CO 2 plume in the subsurface as it migrates to the top of the structure and then fills downward. Simulations on the meshes with randomly generated elements inside the input volumes each give slightly different fingering patterns for the viscous-unstable buoyant gas flow. The results presented in this work show a promising step towards utilizing fully automated Voronoi meshing for subsurface flow simulations in complex geology.

58 GEOSCIENCES↗

DOE OSTI2023

Machine learning and LHC event generation

First-principle simulations are at the heart of the high-energy physics research program. They link the vast data output of multi-purpose detectors with fundamental theory predictions and interpretation. This review illustrates a wide range of applications of modern machine learning to event generation and simulation-based inference, including conceptional developments driven by the specific requirements of particle physics. New ideas and tools developed at the interface of particle physics and machine learning will improve the speed and precision of forward simulations, handle the complexity of collision data, and enhance inference as an inverse simulation problem.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

Analytic Modeling of a Deep Shielding Problem

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗