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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 757 records · Page 42
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Exploring far-from-equilibrium ultrafast polarization control in ferroelectric oxides with excited-state neural network quantum molecular dynamics

Ferroelectric materials exhibit a rich range of complex polar topologies, but their study under far-from-equilibrium optical excitation has been largely unexplored because of the difficulty in modeling the multiple spatiotemporal scales involved quantum-mechanically. To study optical excitation at spatiotemporal scales where these topologies emerge, we have performed multiscale excited-state neural network quantum molecular dynamics simulations that integrate quantum-mechanical description of electronic excitation and billion-atom machine learning molecular dynamics to describe ultrafast polarization control in an archetypal ferroelectric oxide, lead titanate. Far-from-equilibrium quantum simulations reveal a marked photo-induced change in the electronic energy landscape and resulting cross-over from ferroelectric to octahedral tilting topological dynamics within picoseconds. The coupling and frustration of these dynamics, in turn, create topological defects in the form of polar strings. The demonstrated nexus of multiscale quantum simulation and machine learning will boost not only the emerging field of ferroelectric topotronics but also broader optoelectronic applications.

36 MATERIALS SCIENCE↗
NASA NTRS2001

NASA's Information Power Grid: Large Scale Distributed Computing and Data Management

Large-scale science and engineering are done through the interaction of people, heterogeneous computing resources, information systems, and instruments, all of which are geographically and organizationally dispersed. The overall motivation for Grids is to facilitate the routine interactions of these resources in order to support large-scale science and engineering. Multi-disciplinary simulations provide a good example of a class of applications that are very likely to require aggregation of widely distributed computing, data, and intellectual resources. Such simulations - e.g. whole system aircraft simulation and whole system living cell simulation - require integrating applications and data that are developed by different teams of researchers frequently in different locations. The research team's are the only ones that have the expertise to maintain and improve the simulation code and/or the body of experimental data that drives the simulations. This results in an inherently distributed computing and data management environment.

Johnston, William E.↗
DOE OSTI2018

An Adaptive Timestepping Algorithm for Particle Time Integration in Coupled CFD-DEM Simulations

Coupled Computational Fluid Dynamics(CFD) - Discrete Element Method (DEM) models provide an accurate description of multiphase physical systems where a granular phase exists in an underlying continuous medium. The time integration of the granular phase in these simulations are typically handled using an explicit time integration scheme with a global time step that is much smaller than fluid time scales, in order to resolve inter-particle collisions. An adapative time integration technique that avoids this global constraint for the granular phase is presented in this work. The algorithm involves the use of a local time stepping approach to resolve collisional time scales for only a subset of particles that are in close proximity to potential collision partners, thereby resulting in substantial reduction of computational cost. This approach is observed to be 2-3X faster than traditional explicit methods for problems that involve both dense and dilute regions, while maintaining the same level of accuracy.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1973

Steady-state simulation program for attitude control propulsion systems

The formulation and the engineering equations employed in the steady state attitude control propulsion system simulation program are presented. The objective of this program is to aid in the preliminary design and development of propulsion systems used for spacecraft attitude control. The program simulates the integrated operation of the many interdependent components typically comprising an attitude control propulsion system. Flexibility, generality, ease of operation, and speed consistent with adequate accuracy were overriding considerations during the development of this program. Simulation modules were developed representing the various types of fluid components typically encountered in an attitude control propulsion system. These modules are basically self-contained and may be arranged by the program user into desired configuration through the program input data.

Heinmiller, P. J.↗
NASA NTRS1989

Development of the CELSS Emulator at NASA JSC

The Controlled Ecological Life Support System (CELSS) Emulator is under development at the NASA Johnson Space Center (JSC) with the purpose to investigate computer simulations of integrated CELSS operations involving humans, plants, and process machinery. This paper describes Version 1.0 of the CELSS Emulator that was initiated in 1988 on the JSC Multi Purpose Applications Console Test Bed as the simulation framework. The run module of the simulation system now contains a CELSS model called BLSS. The CELSS Emulator makes it possible to generate model data sets, store libraries of results for further analysis, and also display plots of model variables as a function of time. The progress of the project is presented with sample test runs and simulation display pages.

Cullingford, Hatice S.↗
DOE OSTI2014

Final Report for Project "Framework Application for Core-Edge Transport Simulations (FACETS)"

This is the final report for the Colorado State University Component of the FACETS Project. FACETS was focused on the development of a multiphysics, parallel framework application that could provide the capability to enable whole-device fusion reactor modeling and, in the process, the development of the modeling infrastructure and computational understanding needed for ITER. It was intended that FACETS be highly flexible, through the use of modern computational methods, including component technology and object oriented design, to facilitate switching from one model to another for a given aspect of the physics, and making it possible to use simplified models for rapid turnaround or high-fidelity models that will take advantage of the largest supercomputer hardware. FACETS was designed in a heterogeneous parallel context, where different parts of the application can take advantage through parallelism based on task farming, domain decomposition, and/or pipelining as needed and applicable. As with all fusion simulations, an integral part of the FACETS project was treatment of the coupling of different physical processes at different scales interacting closely. A primary example for the FACETS project is the coupling of existing core and edge simulations, with the transport and wall interactions described by reduced models. However, core and edge simulations themselves involve significant coupling of different processes with large scale differences. Numerical treatment of coupling is impacted by a number of factors including, scale differences, form of information transferred between processes, implementation of solvers for different codes, and high performance computing concerns. Operator decomposition involving the computation of the individual processes individually using appropriate simulation codes and then linking/synchronizing the component simulations at regular points in space and time, is the defacto approach to high performance simulation of multiphysics, multiscale systems. Various forms of operator decomposition are used in nearly all fusion simulations. However, operator decomposition generally has a complex effect on accuracy and stability of numerical simulations. Yet, these effects can be difficult to detect. The Colorado State University component of the FACETS team led by P.I.D. Estep was focused on analyzing the effects of operator decomposition on fusion simulations. The approach was based on a posteriori error analysis employing adjoint problems, computable residuals, and variational analysis to produce accurate computational error estimates for quantities of interest. Computable residuals are used to quantify the effects of various discretization choices. The generalized Greens function satisfying the adjoint problem quantities the effects of stability. Technical issues to be addressed included: (1) defining appropriate adjoint operators for operator decomposition discretizations; (2) determining the appropriate residuals for the multifaceted aspects involved with multiphysics discretizations; (3) producing the estimates within the computational framework of existing fusion codes; (4) carrying out the analysis for discretizations used in fusion simulations; and (5) devising efficient approaches to mitigating the effects of discretization. This report provides a summary of the accomplished research and a detailed description of personnel, activities, outcomes and achievements.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1991

Large liquid rocket engine transient performance simulation system

A simulation system, ROCETS, was designed and developed to allow cost-effective computer predictions of liquid rocket engine transient performance. The system allows a user to generate a simulation of any rocket engine configuration using component modules stored in a library through high-level input commands. The system library currently contains 24 component modules, 57 sub-modules and maps, and 33 system routines and utilities. FORTRAN models from other sources can be operated in the system upon inclusion of interface information on comment cards. Operation of the simulation is simplified for the user by run, execution, and output processors. The simulation system makes available steady-state trim balance, transient operation, and linear partial generation. The system utilizes a modern equation solver for efficient operation of the simulations. Transient integration methods include integral and differential forms for the trapezoidal, first order Gear, and second order Gear corrector equations. A detailed technology test bed engine (TTBE) model was generated to be used as the acceptance test of the simulation system. The general level of model detail was that reflected in the Space Shuttle Main Engine DTM. The model successfully obtained steady-state balance in main stage operation and simulated throttle transients, including engine starts and shutdown. A NASA FORTRAN control model was obtained, ROCETS interface installed in comment cards, and operated with the TTBE model in closed-loop transient mode.

Mason, J. R.↗
NASA NTRSDate not supplied

Characterization of Urban Air Mobility Vehicle Operational Noise and Community Noise Impact

This presentation focuses on the process for predicting urban air mobility (UAM) vehicle noise at the source and how that can be used to estimate and mitigate the impact on the community. Following conceptual design, in which the vehicle is appropriately sized for its intended mission, a comprehensive analysis must be performed for a range of operating conditions spanning the flight envelope to determine the corresponding configurations of the vehicle, that is, the trimmed states. Many UAM vehicles have redundant controls, so the trimmed state for any particular operating condition may not be unique, with some states producing more noise than others. For each trimmed state, the noise produced by each source, for example, steady and unsteady rotor noise, inclusive of propulsion airframe aeroacoustic effects, may be computed and so-called source noise (hemi)spheres generated. The data may be used for analyses supporting noise certification or serve as input to auralizations (turning the numerical data into an audible sound) that can subsequently be used as part of a perception-influenced acoustic design process. Land use planning tools, including those using simulation and integrated modeling approaches, also use these (or derived) data to generate noise exposure maps on the ground. Finally, the data may be used to support development of low noise flight operations using an acoustic flight simulator or acoustically aware flight control.

urban air mobility↗
DOE OSTI2023

Design, modeling and simulation of nuclear-powered integrated energy systems with cascaded heating applications

Nuclear-renewable integrated energy systems (IES) consist of a variety of energy generation and conversion technologies and can be used to meet heterogeneous end uses (e.g., electricity, heat, and cooling demands). In addition to supply-demand balance, end-use heat demands usually require heat supply of certain temperature ranges. The effective and efficient utilization of heat produced within an IES is, therefore, a critical challenge. Here, this paper examines design options of an IES that includes heating processes of multiple temperature grades. We investigate a cascaded design configuration, where the remaining residual heat after high-grade heating processes [e.g., hydrogen production through high-temperature steam electrolysis (HTSE)] is recovered to meet the low-grade heating needs [e.g., district heating (DH)]. Additionally, a thermal energy storage system is integrated into the DH system to address the imbalance between heat supply and demand. This paper primarily focuses on the design and modeling of the proposed system and evaluates its operation with a 24-h transient process simulation using a DH demand profile with hourly resolution. The results indicate that the residual heat from the HTSE exhaust is insufficient for the DH demand, and additional topping heat directly from the reactor process steam is needed. Furthermore, the inclusion of thermal energy storage within the DH system provides the necessary balance between thermal generation and demand, thereby ensuring a consistent rated temperature of the DH supply water. This approach helps minimize the control actions needed on the reactor side.

08 HYDROGEN↗
NASA NTRS2013

Approach to Integrate Global-Sun Models of Magnetic Flux Emergence and Transport for Space Weather Studies

The Sun lies at the center of space weather and is the source of its variability. The primary input to coronal and solar wind models is the activity of the magnetic field in the solar photosphere. Recent advancements in solar observations and numerical simulations provide a basis for developing physics-based models for the dynamics of the magnetic field from the deep convection zone of the Sun to the corona with the goal of providing robust near real-time boundary conditions at the base of space weather forecast models. The goal is to develop new strategic capabilities that enable characterization and prediction of the magnetic field structure and flow dynamics of the Sun by assimilating data from helioseismology and magnetic field observations into physics-based realistic magnetohydrodynamics (MHD) simulations. The integration of first-principle modeling of solar magnetism and flow dynamics with real-time observational data via advanced data assimilation methods is a new, transformative step in space weather research and prediction. This approach will substantially enhance an existing model of magnetic flux distribution and transport developed by the Air Force Research Lab. The development plan is to use the Space Weather Modeling Framework (SWMF) to develop Coupled Models for Emerging flux Simulations (CMES) that couples three existing models: (1) an MHD formulation with the anelastic approximation to simulate the deep convection zone (FSAM code), (2) an MHD formulation with full compressible Navier-Stokes equations and a detailed description of radiative transfer and thermodynamics to simulate near-surface convection and the photosphere (Stagger code), and (3) an MHD formulation with full, compressible Navier-Stokes equations and an approximate description of radiative transfer and heating to simulate the corona (Module in BATS-R-US). CMES will enable simulations of the emergence of magnetic structures from the deep convection zone to the corona. Finally, a plan will be summarized on the development of a Flux Emergence Prediction Tool (FEPT) in which helioseismology-derived data and vector magnetic maps are assimilated into CMES that couples the dynamics of magnetic flux from the deep interior to the corona.

Mansour, Nagi N.↗
DOE OSTI2013

A Mechanistic Understanding of Allosteric Immune Escape Pathways in the HIV-1 Envelope Glycoprotein

The HIV-1 envelope (Env) spike, which consists of a compact, heterodimeric trimer of the glycoproteins gp120 and gp41, is the target of neutralizing antibodies. However, the high mutation rate of HIV-1 and plasticity of Env facilitates viral evasion from neutralizing antibodies through various mechanisms. Mutations that are distant from the antibody binding site can lead to escape, probably by changing the conformation or dynamics of Env; however, these changes are difficult to identify and define mechanistically. Here we describe a network analysis-based approach to identify potential allosteric immune evasion mechanisms using three known HIV-1 Env gp120 protein structures from two different clades, B and C. First, correlation and principal component analyses of molecular dynamics (MD) simulations identified a high degree of longdistance coupled motions that exist between functionally distant regions within the intrinsic dynamics of the gp120 core, supporting the presence of long-distance communication in the protein. Then, by integrating MD simulations with network theory, we identified the optimal and suboptimal communication pathways and modules within the gp120 core. The results unveil both strain-dependent and -independent characteristics of the communication pathways in gp120. We show that within the context of three structurally homologous gp120 cores, the optimal pathway for communication is sequence sensitive, i.e. a suboptimal pathway in one strain becomes the optimal pathway in another strain. Yet the identification of conserved elements within these communication pathways, termed inter-modular hotspots, could present a new opportunity for immunogen design, as this could be an additional mechanism that HIV-1 uses to shield vulnerable antibody targets in Env that induce neutralizing antibody breadth.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2010

Asymptotic symmetries of Rindler space at the horizon and null infinity

We investigate the asymptotic symmetries of Rindler space at null infinity and at the event horizon using both systematic and ad hoc methods. We find that the approaches that yield infinite-dimensional asymptotic symmetry algebras in the case of anti-de Sitter and flat spaces only give a finite-dimensional algebra for Rindler space at null infinity. We calculate the charges corresponding to these symmetries and confirm that they are finite, conserved, and integrable, and that the algebra of charges gives a representation of the asymptotic symmetry algebra. We also use relaxed boundary conditions to find infinite-dimensional asymptotic symmetry algebras for Rindler space at null infinity and at the event horizon. We compute the charges corresponding to these symmetries and confirm that they are finite and integrable. We also determine sufficient conditions for the charges to be conserved on-shell, and for the charge algebra to give a representation of the asymptotic symmetry algebra. In all cases, we find that the central extension of the charge algebra is trivial.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Interface capturing simulations of bubble population effects in PWR subchannels

As the computational power of high-performance computing (HPC) facilities grows, so too does the feasibility of using first principle based simulation to study turbulent two-phase flows within complex pressurized water reactor (PWR) geometries. Direct numerical simulation (DNS), integrated with an interface capturing method, allows for the collection of high-fidelity numerical data using advanced analysis techniques. The research presented here employs the massively parallel, finite-element based, unstructured mesh code, PHASTA, to simulate a set of two-phase bubbly flows through PWR subchannel geometries including auxiliary structures (spacer grids and mixing vanes). The main objective of the presented work is to analyze bubble dynamics and turbulence interactions at varying bubble concentrations to support the development of advanced two-phase flow closure models. Turbulent two-phase flows in PWR subchannels were simulated at hydraulic Reynolds numbers of 81,000 with bubble concentrations of 3%–15% by gas volume fraction (768–3928 resolved bubbles, respectively) and compared against a 1% void fraction case (262 bubbles) that had been previously simulated. The finite element mesh utilized for the study at higher bubble concentrations was composed of 1.55 billion elements, compared to the previous study which employed 1.11 billion elements, ensuring all turbulence scales and individual bubbles within the flow are fully resolved. For each case, the resolved initial bubble size was 0.65 mm in diameter (resolved with 25 grid points across the diameter). The simulations were analyzed to find flow features such as the mean velocity profile, bubble relative velocity and the effect of the bubbles on the turbulent conditions.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Improved Weld Residual Stress Modeling System in BlackBear

This report presents enhancements to the MOOSE-based BlackBear application aimed at improving its capability to simulate welding and other thermo-mechanical manufacturing processes. Two primary avenues of improvement are pursued. First, to enhance user accessibility, we introduce a centralized default block restriction mechanism that ensures coverage checks are performed within user-specified default blocks. This default setting is applied consistently to all block-describable objects, such as variables, kernels, and more. In addition, we develop a modular action for moving heat source simulations, which integrates path file parsing, subdomain modification, and heat source kernel enforcement into a single, streamlined configuration. Second, to improve solver robustness, we implement an alternative method for assigning initial conditions to the updated active domain during the simulation, thereby enhancing convergence behavior. To validate the framework, we design and conduct several benchmark simulations, including heat conduction with progressive material addition, linear elasticity with time-dependent material deposition, and viscoplasticity model with isotropic hardening under similar conditions. Finally, we demonstrate the effectiveness of the proposed framework through large-scale thermo-mechanical welding simulations in both two and three dimensions.

42 ENGINEERING↗
NASA NTRS1990

Development of the CELSS emulator at NASA. Johnson Space Center

The Closed Ecological Life Support System (CELSS) Emulator is under development. It will be used to investigate computer simulations of integrated CELSS operations involving humans, plants, and process machinery. Described here is Version 1.0 of the CELSS Emulator that was initiated in 1988 on the Johnson Space Center (JSC) Multi Purpose Applications Console Test Bed as the simulation framework. The run model of the simulation system now contains a CELSS model called BLSS. The CELSS simulator empowers us to generate model data sets, store libraries of results for further analysis, and also display plots of model variables as a function of time. The progress of the project is presented with sample test runs and simulation display pages.

Cullingford, Hatice S.↗
DOE OSTI2016

Simulation and Optimizing Groundwater Investigations, Conceptual Design Analysis, Model Calibration and Remedial Design Using Parallel Numerical Methods: Theory and Application - 16578

Optimization of environmental restoration efforts at complex groundwater sites involves the development of a conceptual and often numerical flow and transport models. Typically, a limited number of simulations are done to assess the impact of parameter uncertainty, to evaluate remedial alternatives and develop a remedy, or to modify an existing remedy. A limited number of simulations are performed because each simulation can take upwards of several hours per simulation and until now the ability to conduct the 100's to 1000's of simulations needed to derive an optimal remedy was beyond the reach of the everyday practitioner. HGL has developed and implemented new parallel simulation and optimization methods in their software and has successfully deployed applications on high performance Cloud-based computing platforms. This advancement removes the impediment of burdensome and unpredictable runtime requirements these types of projects have typically exhibited using heuristic trial-and-error or even automated serial computation approaches. A parallel numerical solver has been added to the subsurface flow and transport simulator MODFLOW-SURFACT{sup TM} and has demonstrated reductions in solution time by as much as a factor of 9.8. This is accomplished by distributing the numerical computations of every time step over multiple processors. The integrated parallel simulation and optimization method uses the breadth and depth search approach; iteratively producing sets of tens or 100's of candidate solutions that are evaluated concurrently instead sequentially (i.e. one model evaluation at a time). Solutions within 80-100% of the globally optimal solution are regularly found expending only 5-10% of the usual computational effort using this new parallel optimization method (reducing computation effort by 10 to 20 times). Distributing optimal search runs across multiple processors additionally reduces calendar time to solutions. Practitioners evaluating multiple conceptual site models, model calibration by auto-calibration methods and remedial design by heuristics can enjoy significant reductions in model solution time by using the parallel numerical matrix solver in the physics-based simulator. Combining investigation and design analysis with breadth and depth parallel optimization methods, projects at the fringe of practical optimization, along with projects that were beyond the reach of formal optimization methods are now wholly feasible and tractable optimization problems. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2015

Simulative design and process optimization of the two-stage stretch-blow molding process

The total production costs of PET bottles are significantly affected by the costs of raw material. Approximately 70 % of the total costs are spent for the raw material. Therefore, stretch-blow molding industry intends to reduce the total production costs by an optimized material efficiency. However, there is often a trade-off between an optimized material efficiency and required product properties. Due to a multitude of complex boundary conditions, the design process of new stretch-blow molded products is still a challenging task and is often based on empirical knowledge. Application of current CAE-tools supports the design process by reducing development time and costs. This paper describes an approach to determine optimized preform geometry and corresponding process parameters iteratively. The wall thickness distribution and the local stretch ratios of the blown bottle are calculated in a three-dimensional process simulation. Thereby, the wall thickness distribution is correlated with an objective function and preform geometry as well as process parameters are varied by an optimization algorithm. Taking into account the correlation between material usage, process history and resulting product properties, integrative coupled simulation steps, e.g. structural analyses or barrier simulations, are performed. The approach is applied on a 0.5 liter PET bottle of Krones AG, Neutraubling, Germany. The investigations point out that the design process can be supported by applying this simulative optimization approach. In an optimization study the total bottle weight is reduced from 18.5 g to 15.5 g. The validation of the computed results is in progress.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗