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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 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
NASA NTRS1986

Designing with Ada for satellite simulation: A case study

A FORTRAN oriented and an Ada oriented design for the same system are compared to learn whether an essentially different design was produced using Ada. The designs were produced by an experiment that involves the parallel development of software for a spacecraft dynamics simulator. Design differences are identified in the use of abstractions, system structure, and simulator operations. Although the designs were vastly different, this result may be influenced by some special characteristics discussed.

Agresti, W. W.↗
NASA NTRS2022

VULCAN-CFD User Manual: Ver. 7.2.0

VULCAN-CFD offers a comprehensive set of capabilities to enable the simulation of continuum flowfields from subsonic to hypersonic conditions. The governing equations that are employed include allowances for both chemical and thermal nonequilibrium processes, coupled with a wide variety of turbulence models for both Reynolds-averaged and large eddy simulations. The software package can simulate two-dimensional, axisymmetric, or three-dimensional problems on structured multiblock meshes or fully unstructured meshes. A parabolic (i.e., space-marching) treatment can also be used for any subset of a structured mesh that can accommodate this solution strategy. The flow solver provides a significant level of geometric flexibility for structured grid simulations by allowing for arbitrary face-to-face C(0) continuous and non-C(0) continuous block interface connectivities. The unstructured grid paradigm allows for mixed element unstructured meshes that contain any combination of tetrahedral, prismatic, pyramidal, and hexahedral cell elements. The flow solver is also fully parallelized using MPI (Message Passing Interface) libraries in a data-parallel fashion, allowing for efficient simulations on modern High Performance Computing (HPC) systems. This document provides information related to the installation and execution of the VULCAN-CFD software package. A detailed description of the physical and numerical models available in the software are provided in the VULCAN-CFD Theory Manual.

VULCAN-CFD User Manual↗
NASA NTRS1993

Multidisciplinary tailoring of hot composite structures

A computational simulation procedure is described for multidisciplinary analysis and tailoring of layered multi-material hot composite engine structural components subjected to simultaneous multiple discipline-specific thermal, structural, vibration, and acoustic loads. The effect of aggressive environments is also simulated. The simulation is based on a three-dimensional finite element analysis technique in conjunction with structural mechanics codes, thermal/acoustic analysis methods, and tailoring procedures. The integrated multidisciplinary simulation procedure is general-purpose including the coupled effects of nonlinearities in structure geometry, material, loading, and environmental complexities. The composite material behavior is assessed at all composite scales, i.e., laminate/ply/constituents (fiber/matrix), via a nonlinear material characterization hygro-thermo-mechanical model. Sample tailoring cases exhibiting nonlinear material/loading/environmental behavior of aircraft engine fan blades, are presented. The various multidisciplinary loads lead to different tailored designs, even those competing with each other, as in the case of minimum material cost versus minimum structure weight and in the case of minimum vibration frequency versus minimum acoustic noise.

Singhal, Surendra N.↗
DOE OSTI2022

Predicting initial dissolution rates using structural features from molecular dynamics simulations

Predicting chemical durability of glass materials is important for various applications from daily life such as drink glass and kitchen ware to advanced technologies such as nuclear waste disposal and biomedicine. In this work, we explored prediction of initial dissolution rate through structural features from molecular dynamics (MD) simulations for a wide range of glass compositions (total 28) including borosilicate and aluminosilicate glasses, ZrO 2 -containing and V 2 O 5 -containing boroaluminosilicate glasses. The initial dissolution rates (r 0 ) measured experimentally at 90 °C with varying solution conditions were correlated with structural features (e.g., polyhedral linkages and non-bridging oxygen species) obtained from MD simulations, either from this study or from literature. Since hydrolysis of the glass network through breaking of the network former linkages (e.g., Si-O-Si, Si-O-Al, etc.) is a critical step of network glass dissolution, the statistics of these linkages obtained from MD were correlated to r0 through linear regression, where the coefficient of determination (R 2 ) and root mean square error are found to be 0.949 and 0.681, respectively. This model was compared and discussed with existing models developed by various approaches including machine learning, the kinetic rate equation, topological constraint theory, and other descriptors from MD simulations. The discussion provides insights on future model improvements to predict glass dissolution. In addition, the impact of V 2 O 5 on the glass dissolution was examined in detail, implicating that the impact is not the same across all glass compositions and test conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Structure and Vibrational Properties of Potassium-Promoted Tungsten Oxide Catalyst Monomeric Sites Supported on Alumina (K 2 O/WO 3 /Al 2 O 3 ) Characterized Using Periodic Density Functional Theory

Al 2 O 3 -supported tungsten oxide catalysts have been instrumental in many industrially relevant reactions and their reactivity is controlled by their molecular structure. In turn, their molecular structure has primarily been derived via Raman measurements with assignments made using model compounds of known local (molecular) coordination. Here, the structure and simulated Raman spectra of unpromoted and K + -promoted tungsten oxide catalyst monomeric sites supported on γ-Al 2 O 3 (110) (K 2 O/WO x /γ-Al 2 O 3 (110)) were studied using periodic DFT methods. Two different WO x -grafted monomers on the γ-Al 2 O 3 (110) surface were identified with a total energy difference of 0.17 eV between both structures. Importantly, both structures showed the presence of W═O and W–OH moieties, thus providing additional insights into experimental Raman data, which typically describe only W═O moieties. The grafted WO 3 species were stabilized when the present W–OH groups were oriented toward the alumina surface leading to the formation of H-bonds, calculated at 1039 cm –1 , for example in the vicinity of the W═O vibrations. The W═O bond length was altered in the presence of K + , as shown experimentally and theoretically in blue shifting of the Raman band corresponding to W═O. The W vibrations were well localized in the calculated spectra, and little shifts were observed upon the different WO x molecular geometry, explaining why a single Raman peak is mostly observed experimentally. The acidity of the lowest energy catalyst structures was investigated by simulated NH 3 adsorption vibrational frequency and binding energy calculations. Results suggested that NH 3 prefers to bind in a Lewis-like structure with no proton donation from either W–OH or Al–OH moiety. This challenged some of the literature observations where Brønsted acid sites have been suggested to exist on near-monolayer coverage WO x species on γ-Al 2 O 3 prepared by calcining at moderate (400 °C) to high temperatures (700 °C). Finally, this work provided new insights into the molecular structure of WO x /γ-Al 2 O 3 and K 2 O/WO x /γ-Al 2 O 3 catalysts not immediately available from experimental measurements alone.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1983

Simulation of auroral current sheet equilibria and associated V-shaped potential structures

Results from numerical simulations of auroral current sheet equilibria and associated V-shaped potential structures are presented. It is shown that with allowance for both hot magnetospheric ion and cold ionospheric ion populations, the perpendicular potential drop, Phi(m), associated with a non-neutral auroral current sheet is critically controlled by the temperature of the 'heated' ionospheric ions. The heating is caused by the wave turbulence excited by the auroral current sheet. In the presence of heated ionospheric ions, a relatively large variation in the temperature of the hot magnetospheric ion population causes a very small variation in the potential drop Phi(m). The perpendicular potential drop acts to produce a V-shaped double layer with multiple potential steps parallel to the magnetic field when a zero potential boundary condition is imposed at the ionospheric boundary. Outside the V-shaped potential structure, ionospheric return currents develop self-consistently.

Singh, N.↗
NASA NTRS1985

A Structural Dynamics Approach to the Simulation of Spacecraft Control/Structure Interaction

A relatively simple approach to the analysis of linear spacecraft control/structure interaction problems is presented. The approach uses a commercially available structural system dynamic analysis package for both controller and plant dynamics, thus obviating the need to transfer data between separate programs. The unilateral coupling between components in the control system block diagram is simulated using sparse matrix stiffness and damping elements available in the structural dynamic code. The approach is illustrated with a series of simple tutorial examples of a rigid spacecraft core with flexible appendages.

Young, J. W.↗
NASA NTRS1994

Auroral plasma transport processes in the presence of kV potential structures

We have simulated plasma transport processes in the presence of a quasi-two-dimensional current filament, that generated kV potential structure in the auroral region. The simulation consists of a set of one-dimensional flux tube simulations with different imposed time-dependent, field-aligned currents. The model uses the 16 moment system of equations and simultaneously solves coupled continuity and momentum equations and equations describing the transport along the magnetic field lines of parallel and perpendicular thermal energy and heat flows for each species. The lower end of the simulation is at an altitude of 800 km, in the collisional topside ionosphere, while the upper end is at 10 R(sub E) in the magnetosphere. The plasma consists of hot electrons and protons of magnetospheric origin and low-energy electrons, protons, and oxygen ions of ionospheric origin. The dynamical interaction of the individual current filaments with ionospheric and magnetospheric plasma generates a potential structure in the horizontal direction and kilovolt field-aligned potential drops along the field lines. The side-by-side display exhibits the evolution of the implied potential structure in the horizontial direction. In the presence of this potential structure and parallel electric field ionospheric plasma density is depleted and velocity is reduced, while density enhancement and increased velocity is observed in magnetospheric plasma. The ionospheric and magnetospheric electron temperatures increase below 2 R(sub E) due to magnetic mirror force on converging geomagnetic field lines. The primary cross-field motion produced by the horizontal E field (E x B drift) is perpendicular to both of the significant spatial directions and is thus ignorable in this geometry. The effects of other cross-field drift processes are discussed. The simulation thus provides insight into the dynamical evolution of two-dimensional potential structures driven by an imposed finite width, field-aligned current profile.

Ganguli, Supriya B.↗
DOE OSTI2020

DFT Accurate Interatomic Potential for Molten NaCl from Machine Learning

Molten alkali chloride salts are a critical component in concentrated solar power and nuclear applications. Despite their ubiquity, the extreme chemical reactivity of molten alkali chlorides at high temperatures has presented a significant challenge in characterizing atomic structures and dynamic properties experimentally. In this work, we we investigate molten NaCl by performing high temperature molecular dynamics simulations using a Gaussian Approximation Potential (GAP) trained on Density Functional Theory (DFT) datasets. Our GAP model, trained with a meager 1000 atomic configurations, arrives at near ab initio accuracy with a mean absolute error of 1.5 meV/atom thus enabling fast analysis of high temperature salt properties on large length (5000 ion pairs) and time (> 1ns) scales currently inaccessible to ab initio simulations. Calculated structure factors and diffusion constants from our GAP model simulations show excellent agreement with experiments. Our results indicate that GAP models are able to capture the many-body interactions required to accurately model ionic-systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Structural Basis for Binding of Allosteric Drug Leads in the Adenosine A 1 Receptor

Despite intense interest in designing positive allosteric modulators (PAMs) as selective drugs of the adenosine A 1 receptor (A 1 AR), structural binding modes of the receptor PAMs remain unknown. Using the first X-ray structure of the A 1 AR, we have performed all-atom simulations using a robust Gaussian accelerated molecular dynamics (GaMD) technique to determine binding modes of the A 1 AR allosteric drug leads. Two prototypical PAMs, PD81723 and VCP171, were selected. Each PAM was initially placed at least 20 Å away from the receptor. Extensive GaMD simulations using the AMBER and NAMD simulation packages at different acceleration levels captured spontaneous binding of PAMs to the A 1 AR. The simulations allowed us to identify low-energy binding modes of the PAMs at an allosteric site formed by the receptor extracellular loop 2 (ECL2), which are highly consistent with mutagenesis experimental data. Furthermore, the PAMs stabilized agonist binding in the receptor. In the absence of PAMs at the ECL2 allosteric site, the agonist sampled a significantly larger conformational space and even dissociated from the A 1 AR alone. In summary, the GaMD simulations elucidated structural binding modes of the PAMs and provided important insights into allostery in the A 1 AR, which will greatly facilitate the receptor structure-based drug design.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2019

Modeling of Charge Amplification in LArTPCs

Single-phase liquid argon time projection chambers (LArTPCs) are an important part of Fermilab's neutrino experimental program. Current LArTPCs are able to detect interactions producing energy deposits above the MeV scale, and focus on neutrinos at GeV energies. The Liquid Argon Charge Amplification Device, or LArCADe, program aims to employ modified anode geometries in order to obtain electron avalanches that would help reduce detection thresholds, opening the door to new physics opportunities at the keV scale (e.g. CEvNS and dark-matter WIMP searches). To model and quantify this phenomenon, a simulation of electron transport in LAr was built, able to simulate excitations and ionizations in non-uniform fields. Using COMSOL simulations of the anode structures, the built simulation produced quantitative and realistic estimates of LAr charge amplification near different tip geometries. These results will inform the next generation of tips produced for LArCADe.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRSDate not supplied

Simulating Transonic Buffet Aerodynamics for the Boeing Transonic Truss-Braced Wing Aircraft

The flow past the Boeing Transonic Truss-Braced Wing (TTBW) aircraft is simulated with a Hybrid Reynolds-Averaged Navier Stokes Large-Eddy Simulations (HRLES) turbulence modeling approach to study transonic buffet onset and evaluate the predictive capability of the numerical approach. All simulations used structured overset curvilinear grids for the free-air configuration, with all simulations performed using the Launch, Ascent, and Vehicle Aerodynamics (LAVA) computational framework. Aerodynamic loads and surface pressure obtained from the HRLES solutions are compared to results from unsteady RANS (URANS) and experiments conducted at NASA Ames 11-by 11-Foot Transonic Wind Tunnel. Overall good agreement is obtained in the predicted loads and surface pressure. Unsteady pressure data from HRLES and URANS simulations is utilized to compute power spectral density (PSD) to predict transonic buffet onset and compared to the Kulite data obtained from the experiment. Comparisons of the PSD spectrum also show reasonable agreement with the wind tunnel data, with HRLES and URANS predicting buffet onset at a slightly earlier angle-of-attack than the experiment.

AATT↗
DOE OSTI2024

Thermo-Mechanical Modeling and Evaluation of the Cracking Response of Additively Manufactured Monolithic SiC Lattice Structures Subjected to Laser Heating

Increasing operating temperatures of solar receivers is paramount to the efficiency of concentrated solar thermal (CST) and solar power (CSP) systems. Owing to its high temperature stability combined with excellent thermal and optical properties, SiC has been the material of choice for application in high-temperature solar receivers. The state-of-the-art SiC volumetric concentrating solar air receivers such as honeycomb design have been demonstrated in field tests to achieve exit air temperatures approaching 800oC. However, successful application of CST systems for decarbonization requires significant increase in temperature capability of SiC receiver technology. Supported by an award from the Solar Technology Office (SETO), US Department of Energy (DOE), GE Research in collaboration with Heliogen Holdings Inc, is engaged in the development of ultra-High Operating Temperature SiC-matrix Solar Thermal Air Receiver (HOTSSTAR) enabled by additive manufacturing. The program objective is to design and to demonstrate a techno-economically viable SiC air receiver technology to achieve exit air temperature of 1100oC for CST applications. This report summarizes the learnings of a computational study on additively manufactured SiC lattice structures subjected to laser heating. The results from this study aim to help guide the design of a SiC receiver through a better understanding of lattice structure geometric parameters and their implications on the cracking response of the structure. In the study, a heat flux was applied to the surface of a 2”-diameter cylindrical lattice structure to simulate a 4kW CO2 laser. The resulting temperature distribution was applied to a structural model to approximate the stress distribution within the lattice structure and a Weibull analysis was performed to gain insight into the probability of failure and to evaluate the cracking response of the structure. With this approach, the influence of lattice density on temperature, stress, and probability of failure was explored for two different lattice beam spacings. A discussion on modeling assumptions, a comparison with experimental results, and an evaluation of the lattice cracking response is provided.

14 SOLAR ENERGY↗
NASA NTRS2011

Draper Station Analysis Tool

Draper Station Analysis Tool (DSAT) is a computer program, built on commercially available software, for simulating and analyzing complex dynamic systems. Heretofore used in designing and verifying guidance, navigation, and control systems of the International Space Station, DSAT has a modular architecture that lends itself to modification for application to spacecraft or terrestrial systems. DSAT consists of user-interface, data-structures, simulation-generation, analysis, plotting, documentation, and help components. DSAT automates the construction of simulations and the process of analysis. DSAT provides a graphical user interface (GUI), plus a Web-enabled interface, similar to the GUI, that enables a remotely located user to gain access to the full capabilities of DSAT via the Internet and Webbrowser software. Data structures are used to define the GUI, the Web-enabled interface, simulations, and analyses. Three data structures define the type of analysis to be performed: closed-loop simulation, frequency response, and/or stability margins. DSAT can be executed on almost any workstation, desktop, or laptop computer. DSAT provides better than an order of magnitude improvement in cost, schedule, and risk assessment for simulation based design and verification of complex dynamic systems.

Bedrossian, Nazareth↗
NASA NTRS1992

Simulating hypervelocity impact effects on structures using the smoothed particle hydrodynamics code MAGI

Analysis of interaction occurring between space debris and orbiting structures is of great interest to the planning and survivability of space assets. Computer simulation of the impact events using hydrodynamic codes can provide some understanding of the processes but the problems involved with this fundamental approach are formidable. First, any realistic simulation is necessarily three-dimensional, e.g., the impact and breakup of a satellite. Second, the thickness of important components such as satellite skins or bumper shields are small with respect to the dimension of the structure as a whole, presenting severe zoning problems for codes. Thirdly, the debris cloud produced by the primary impact will yield many secondary impacts which will contribute to the damage and possible breakup of the structure. The problem was approached by choosing a relatively new computational technique that has virtues peculiar to space impacts. The method is called Smoothed Particle Hydrodynamics.

Libersky, Larry↗
DOE OSTI2022

Improved Axisymmetric and High Temperature Material Structural Modeling in MOOSE and NEML

This report describes improvements made to the solid mechanics formulation in the MOOSE open source finite element simulation environment and the open source Nuclear Engineering Material model Library (NEML) for mechanical constitutive models. The focus of these improvements is to improve the usability and performance of simulations involving one or both pieces of software. Specifically, this work completes a new system for solid mechanics simulations in the MOOSE ecosystem providing exact linearizations and optimal (quadratic) convergence, for a variety of coordinate systems and material types, including large deformation simulations. This work then provides users a framework to build highly efficient mechanical simulations of structures or materials or to couple in additional MOOSE physics modules to build complex, scalable multiphysics simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Formation of a constructed microbial community in a nutrient-rich environment indicates bacterial interspecific competition

ABSTRACT Understanding the organizational principles of microbial communities is essential for interpreting ecosystem stability. Previous studies have investigated the formation of bacterial communities under nutrient-poor conditions or obligate relationships to observe cooperative interactions among different species. How microorganisms form stabilized communities in nutrient-rich environments, without obligate metabolic interdependency for growth, is still not fully disclosed. In this study, three bacterial strains isolated from the Populus deltoides rhizosphere were co-cultured in complex medium, and their growth behavior was tracked. These strains co-exist in mixed culture over serial transfer for multiple growth-dilution cycles. Competition is proposed as an emergent interaction relationship among the three bacteria based on their significantly decreased growth levels. The effects of different initial inoculum ratios, up to three orders of magnitude, on community structure were investigated, and the final compositions of the mixed communities with various starting composition indicate that community structure is not dependent on the initial inoculum ratio. Furthermore, the competitive relationships within the community were not altered by different initial inoculum ratios. The community structure was simulated by generalized Lotka-Volterra and dynamic flux balance analysis to provide mechanistic predictions into emergence of community structure under a nutrient-rich environment. Metaproteomic analyses provide support for the metabolite exchanges predicted by computational modeling and for highly altered physiologies when microbes are grown in co-culture. These findings broaden our understanding of bacterial community dynamics and metabolic diversity in higher-order interactions and could be significant in the management of rhizospheric bacterial communities. IMPORTANCE Bacteria naturally co-exist in multispecies consortia, and the ability to engineer such systems can be useful in biotechnology. Despite this, few studies have been performed to understand how bacteria form a stable community and interact with each other under nutrient-rich conditions. In this study, we investigated the effects of initial inoculum ratios on bacterial community structure using a complex medium and found that the initial inoculum ratio has no significant impact on resultant community structure or on interaction patterns between community members. The microbial population profiles were simulated using computational tools in order to understand intermicrobial relationships and to identify potential metabolic exchanges that occur during stabilization of the bacterial community. Studying microbial community assembly processes is essential for understanding fundamental ecological principles in microbial ecosystems and can be critical in predicting microbial community structure and function.

59 BASIC BIOLOGICAL SCIENCES↗