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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 1,441 records · Page 80
All sourcesNASA NTRSDOE OSTI
NASA NTRS1978

Simulation of mission timelines for the Spacelab program

The paper describes the structure of the Special Purpose Simulation Language (SPSL) designed to overcome certain problems encountered in the use of the General Purpose Simulation Language (GPSL) when applied to simulation and validation of Spacelab mission timelines. The current analysis system is GROPE (Ground Resource Operations Planning Executive), the main data base models of which are the ground operations model, the mission model, the resource model, and the traffic model. Some of the simulation problem areas are mentioned, and unique features of the SPSL are highlighted.

Roberts, J. S.↗
DOE OSTI2020

Atomistic Characterization of Gramicidin Channel Formation

We investigated gramicidin A (gA) subunit dimerization in lipid bilayers using microsecond-long replica-exchange umbrella sampling simulations, millisecond-long unbiased molecular dynamics simulations, and machine learning. Our simulations led to a dimer structure that is indistinguishable from the experimentally determined gA channel structures, with the two gA subunits joined by six hydrogen bonds (6HB). The simulations also uncovered two additional dimer structures, with different gA–gA stacking orientations that were stabilized by four or two hydrogen bonds (4HB or 2HB). When examining the temporal evolution of the dimerization, we found that two bilayer-inserted gA subunits can form the 6HB dimer directly, with no discernible intermediate states, as well as through paths that involve the 2HB and 4HB dimers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Investigations of irradiation effects in crystalline and amorphous SiC

The results of irradiation on 3C-silicon carbide (SiC) and amorphous SiC (a-SiC) are explored using both in situ transmission electron microscopy (TEM) and complementary molecular dynamics (MD) simulations. The single ion strikes identified in the in situ TEM irradiation experiments, utilizing a 1.7 MeV Au 3+ ion beam with nanosecond resolution, are contrasted to MD simulation results of the defect cascades produced by 10–100 keV Si primary knock-on atoms (PKAs). The MD simulations also investigated defect structures that could possibly be responsible for the observed strain fields produced by single ion strikes in the TEM ion beam irradiation experiments. Both MD simulations and in situ TEM experiments show evidence of radiation damage in 3C-SiC but none in a-SiC. Selected area electron diffraction patterns, due to the results of MD simulations and in situ TEM irradiation experiments, show no evidence of structural changes in either 3C-SiC or a-SiC.

3C-SiC↗
DOE OSTI2024

Structural and Spectroscopic Properties of Butanediol-Modified Boehmite Materials

Glycoboehmite (GB) materials are synthesized by a solvothermal reaction to form layered aluminum oxyhydroxide (boehmite) modified by intercalated butanediol molecules. These hybrid materials offer a platform to design materials with potentially novel sorption, wetting, and catalytic properties. Several synthetic methods have been used, resulting in different structural and spectroscopic properties, but atomistic detail is needed to determine the interlayer structure to explore the synthetic control of GB materials. Here, in this study, we use classical molecular dynamics (MD) simulations to compare the structural properties of GB interlayers containing chemisorbed butanediol molecules as a function of diol loading. Accompanying quantum (density functional theory, DFT) static calculations and MD simulations are used to validate the classical model and compute the infrared spectra of various models. Classical MD results reveal the existence of two unique interlayer environments at higher butanediol loading, corresponding to smaller (cross-linked) and expanded interlayers. DFT-computed infrared spectra reveal the sensitivity of the aluminol O–H stretch frequencies to the interlayer environment, consistent with the spectrum of the synthesized material. Insight from these simulations will aid in the characterization of the newly synthesized GB materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1999

Multiphysics Simulation of Active Hypersonic Lip Cooling

This article describes the application of the Multidisciplinary Analysis (MDA) solver, Spectrum, in analyzing a hydrogen-cooled hypersonic cowl leading-edge structure. Spectrum, a multiphysics simulation code based on the finite element method, addresses compressible and incompressible fluid flow, structural, and thermal modeling, as well as the interactions between these disciplines. Fluid-solid-thermal interactions in a hydrogen impingement-cooled leading edge are predicted using Spectrum. Two- and semi-three-dimensional models are considered for a leading edge impingement coolant, concept under either specified external heat flux or aerothermodynamic heating from a Mach 5 external flow interaction. The solution accuracy is demonstrated from mesh refinement analysis. With active cooling, the leading edge surface temperature is drastically reduced from 1807 K of the adiabatic condition to 418 K. The internal coolant temperature profile exhibits a sharp gradient near channel/solid interface. Results from two different cooling channel configurations are also presented to illustrate the different behavior of alternative active cooling schemes.

Melis, Matthew E.↗
DOE OSTI2023

Learning local equivariant representations for large-scale atomistic dynamics

Abstract A simultaneously accurate and computationally efficient parametrization of the potential energy surface of molecules and materials is a long-standing goal in the natural sciences. While atom-centered message passing neural networks (MPNNs) have shown remarkable accuracy, their information propagation has limited the accessible length-scales. Local methods, conversely, scale to large simulations but have suffered from inferior accuracy. This work introduces Allegro, a strictly local equivariant deep neural network interatomic potential architecture that simultaneously exhibits excellent accuracy and scalability. Allegro represents a many-body potential using iterated tensor products of learned equivariant representations without atom-centered message passing. Allegro obtains improvements over state-of-the-art methods on QM9 and revMD17. A single tensor product layer outperforms existing deep MPNNs and transformers on QM9. Furthermore, Allegro displays remarkable generalization to out-of-distribution data. Molecular simulations using Allegro recover structural and kinetic properties of an amorphous electrolyte in excellent agreement with ab-initio simulations. Finally, we demonstrate parallelization with a simulation of 100 million atoms.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1982

The usage of substructuring analyses in the Get Away Special (GAS) program

The use of automatic multi-stage substructing analysis is demonstrated for a hypothetical case of a GAS container supported by structural channels with a simulated experimental package inside the container. The GAS program purpose is stated and potential candidate structures to support experimental packages are discussed. The GAS container model and the substructuring analysis capabilities of NASTRAN make it possible to study the experiments inside the container as well as the design constraints resulting from the support structures holding the containers. The use of substructuring in the GAS program could be an important factor in increasing the number of flight opportunities.

Ferragut, N. J.↗
NASA NTRS2013

Development of the Code RITRACKS

A document discusses the code RITRACKS (Relativistic Ion Tracks), which was developed to simulate heavy ion track structure at the microscopic and nanoscopic scales. It is a Monte-Carlo code that simulates the production of radiolytic species in water, event-by-event, and which may be used to simulate tracks and also to calculate dose in targets and voxels of different sizes. The dose deposited by the radiation can be calculated in nanovolumes (voxels). RITRACKS allows simulation of radiation tracks without the need of extensive knowledge of computer programming or Monte-Carlo simulations. It is installed as a regular application on Windows systems. The main input parameters entered by the user are the type and energy of the ion, the length and size of the irradiated volume, the number of ions impacting the volume, and the number of histories. The simulation can be started after the input parameters are entered in the GUI. The number of each kind of interactions for each track is shown in the result details window. The tracks can be visualized in 3D after the simulation is complete. It is also possible to see the time evolution of the tracks and zoom on specific parts of the tracks. The software RITRACKS can be very useful for radiation scientists to investigate various problems in the fields of radiation physics, radiation chemistry, and radiation biology. For example, it can be used to simulate electron ejection experiments (radiation physics).

Plante, Ianik↗
DOE OSTI2020

Aeroelastic Modeling and Full-Scale Loads Measurements for Investigation of Single-Axis PV Tracker Wind-Driven Dynamic Instabilities

While wind tunnel testing and proprietary industry modeling tools have been used for years to design and develop PV tracker systems, wind induced dynamic failures are becoming more prevalent and high visibility. Designers and manufactures have reacted by developing new systems or add-on products to improve system dynamics adding to overall system costs. To better understand the physics and aeroelastic behavior that leads to dynamic instabilities NREL researches have taken up a first of a kind study to both develop open source aeroelastic modeling tools and measure tracker loads on a single axis full-scale tracker system at a high wind site. These modeling tools can simulate the fluid-structure interaction driving torsional instabilities under a wide range of turbulent inflow conditions and stow angles. The results of these simulations reveal the flow features associated with panel rotation and the induced loads in the structure. The experimental load measurements can be used to validate models and provide a quantifiable understanding of tracker dynamics, critical loads paths, identify instability markers, inform resilient design, and suggest the most favorable stow approach.

14 SOLAR ENERGY↗
DOE OSTI2019

Quantitative Structure–Property Relationship (QSPR) Analysis of ZrO 2 -Containing Soda-Lime Borosilicate Glasses

Quantitative structure–property relationship (QSPR) analysis is a promising approach to correlate structural features with properties of glass materials that lack long-range order and usually have complex structures. By using carefully chosen descriptors based on structural models generated from molecular dynamics (MD) simulations, correlations with properties and insights on glass behaviors can be obtained. Zirconia can significantly alter glass properties including chemical durability, even in a small amount, and hence plays an important role in vitrification of nuclear waste where long-term chemical durability is desired. In this study, borosilicate glasses with the composition of xZrO 2 –(61 – x)SiO 2 –17B 2 O 3 –18Na 2 O–4CaO with x = 0, 1, 2, 4, 6, and 8 were simulated using classical MD simulations with the recently developed composition-dependent potentials. Short-range (e.g., bond distance and coordination numbers) and medium-range (e.g., Qn distribution, network connectivity, and ring-size distribution) structural features altered by ZrO 2 were obtained and analyzed. The use of a descriptor (Fnet descriptor) that combines short-range structural characteristics, from MD simulations, and the cation-oxygen single bond strength was found to provide excellent linear correlations with the density and initial dissolution rate of these glasses. Furthermore, the results show that by combining MD simulations and QSPR analysis the composition and structural effect on the properties of complex multicomponent glasses can be elucidated, thus suggesting that this is a promising approach for future glass research and new composition design.

36 MATERIALS SCIENCE↗
NASA NTRS2008

Ares I-X Upper Stage Simulator Residual Stress Analysis

The structural analyses described in the present report were performed in support of the NASA Engineering and Safety Center (NESC) Critical Initial Flaw Size (CIFS) assessment for the Ares I-X Upper Stage Simulator (USS) common shell segment. An independent assessment was conducted to determine the critical initial flaw size (CIFS) for the flange-to-skin weld in the Ares I-X Upper Stage Simulator (USS). The Ares system of space launch vehicles is the US National Aeronautics and Space Administration s plan for replacement of the aging space shuttle. The new Ares space launch system is somewhat of a combination of the space shuttle system and the Saturn launch vehicles used prior to the shuttle. Here, a series of weld analyses are performed to determine the residual stresses in a critical region of the USS. Weld residual stresses both increase constraint and mean stress thereby having an important effect on fatigue and fracture life. The results of this effort served as one of the critical load inputs required to perform a CIFS assessment of the same segment.

Raju, Ivatury S.↗
NASA NTRS2000

GENOA-PFA: Progressive Fracture in Composites Simulated Computationally

GENOA-PFA is a commercial version of the Composite Durability Structural Analysis (CODSTRAN) computer program that simulates the progression of damage ultimately leading to fracture in polymer-matrix-composite (PMC) material structures under various loading and environmental conditions. GENOA-PFA offers several capabilities not available in other programs developed for this purpose, making it preferable for use in analyzing the durability and damage tolerance of complex PMC structures in which the fiber reinforcements occur in two- and three-dimensional weaves and braids. GENOA-PFA implements a progressive-fracture methodology based on the idea that a structure fails when flaws that may initially be small (even microscopic) grow and/or coalesce to a critical dimension where the structure no longer has an adequate safety margin to avoid catastrophic global fracture. Damage is considered to progress through five stages: (1) initiation, (2) growth, (3) accumulation (coalescence of propagating flaws), (4) stable propagation (up to the critical dimension), and (5) unstable or very rapid propagation (beyond the critical dimension) to catastrophic failure. The computational simulation of progressive failure involves formal procedures for identifying the five different stages of damage and for relating the amount of damage at each stage to the overall behavior of the deteriorating structure. In GENOA-PFA, mathematical modeling of the composite physical behavior involves an integration of simulations at multiple, hierarchical scales ranging from the macroscopic (lamina, laminate, and structure) to the microscopic (fiber, matrix, and fiber/matrix interface), as shown in the figure. The code includes algorithms to simulate the progression of damage from various source defects, including (1) through-the-thickness cracks and (2) voids with edge, pocket, internal, or mixed-mode delaminations.

Murthy, Pappu L. N.↗
NASA NTRS2011

The Development of a CO2 Test Capability in the NASA JSC ARCJet for Mars Reentry Simulation

The Atmospheric Reentry Materials and Structures Evaluation Facility (ARMSEF) located at NASA Johnson Space Center is used for simulating the extreme environment experienced upon reentry for the development and certification of thermal protection systems (TPS). The facility supports a large variety of programs and was heavily leveraged for the certification and operational support of the TPS for the Orbiter and, more recently, the development of the heat shield for CEV. This paper will provide more detail into the heritage of the facility. Unique attributes of the facility include a modular aerodynamically stabilized arc heater and independently controlled O2 and N2 for the test gases. When combining the O2 and N2 in a 23:77 mass ratio respectively the Earth s atmosphere is accurately simulated and via modification of this ratio the investigation of the effects of atomic oxygen on a material s response is possible. In the summer of 2010 a development effort was started to add CO2 as a third independently controlled test gas such that, when combined with N2, opens up the possibility of accurately simulating a Martian reentry environment. This paper will discuss the test facility, especially the arc heater, in more detail. Initial testing involved relatively low concentrations of CO2 combined with N2 for the primary purpose of gathering data to answer two pressing safety concerns. The first being the rate of production of carbon monoxide (CO) within the ejector vacuum system. The main concern was that CO can be flammable and possibly explosive at high enough concentrations and pressures. The hazard control during the development phase involved the use of injecting N2 inside the test chamber diffuser to dilute and reduce the concentration of any and all CO present. A residual gas analyzer (RGA) was used to determine the relative amount of CO in the exhaust gas and provide a conversion rate of CO2 to CO. This paper will discuss in more detail the results of the RGA data and the calculated conversion rate. The second safety concern addressed is the possible formation of hydrogen cyanide (HCN) and cyanide (CN). HCN would primarily be present in the cooling water while the CN would most probably condense onto the interior surfaces of the test chamber. Water samples and wipes of the test chamber surfaces were analyzed by an industrial hygienist for the presence of HCN and CN. His paper will discuss these results in more detail. Throughout this development effort measurements of the CO2:N2 flowfield were made with heat flux and pressure probes and with laser induced fluorescence (LIF) of the atomic oxygen. This paper will discuss these results

DelPapa, Steven V.↗
DOE OSTI2020

Structural Anomalies and Electronic Properties of an Ionic Liquid under Nanoscale Confinement

Ionic liquids (ILs) promise far greater electrochemical performance compared to aqueous systems, yet key physicochemical properties governing their assembly at interfaces within commonly used graphitic nanopores remain poorly understood. Here, we combine synchrotron X-ray scattering with first-principles molecular dynamics simulations to unravel key structural characteristics of 1-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([TFSI] – ) ionic liquids confined in carbon slit pores. X-ray scattering reveals selective pore filling due to size exclusion, while filled pores exhibit disruption in the IL intermolecular structure, the extent of which increases for narrower slit pores. First-principles simulations corroborate this finding and quantitatively describe how perturbations in the local IL structure, particularly the hydrogen-bond network, depend strongly on the degree of confinement. Despite significant deviations in structure under confinement, electrochemical stability remains intact, which is important for energy storage based on nanoporous carbon electrodes (e.g., supercapacitors).

36 MATERIALS SCIENCE↗
DOE OSTI2022

An incompressible Eulerian method for fluid–structure interaction with mixed soft and rigid solids

Here, we present a general simulation approach for incompressible fluid–structure interactions in a fully Eulerian framework using the reference map technique. The approach is suitable for modeling one or more rigid or finitely deformable objects or soft objects with rigid components interacting with the fluid and with each other. It is also extended to control the kinematics of structures in fluids. The model is based on our previous Eulerian fluid–soft solver [Rycroft et al., “Reference map technique for incompressible fluid–structure interaction,” J. Fluid Mech. 898, A9 (2020)] and generalized to rigid structures by constraining the deformation-rate tensor in a projection framework. Several numerical examples are presented to illustrate the capability of the method.

42 ENGINEERING↗
NASA NTRS1990

Suspension systems for ground testing large space structures

A research program is documented for the development of improved suspension techniques for ground vibration testing of large, flexible space structures. The suspension system must support the weight of the structure and simultaneously allow simulation of the unconstrained rigid-body movement as in the space environment. Exploratory analytical and experimental studies were conducted for suspension systems designed to provide minimum vertical, horizontal, and rotational degrees of freedom. The effects of active feedback control added to the passive system were also investigated. An experimental suspension apparatus was designed, fabricated, and tested. This test apparatus included a zero spring rate mechanism (ZSRM) designed to support a range of weights from 50 to 300 lbs and provide vertical suspension mode frequencies less than 0.1 Hz. The lateral suspension consisted of a pendulum suspended from a moving cart (linear bearing) which served to increase the effective length of the pendulum. The torsion suspension concept involved dual pendulum cables attached from above to a pivoting support (bicycle wheel). A simple test structure having variable weight and stiffness characteristics was used to simulate the vibration characteristics of a large space structure. The suspension hardware for the individual degrees of freedom was analyzed and tested separately and then combined to achieve a 3 degree of freedom suspension system. Results from the exploratory studies should provide useful guidelines for the development of future suspension systems for ground vibration testing of large space structures.

Gold, Ronald R.↗
DOE OSTI2023

The Sluggish Diffusion of Cations in CeO 2 Probed through Molecular Dynamics and Metadynamics Simulations

Cation diffusion in fluorite‐structured CeO 2 , though far slower than anion diffusion, is an important, high‐temperature process because it governs diverse fabrication and degradation phenomena. Herein, cation diffusion is studied by means of classical molecular dynamics and metadynamics simulations. Three different mechanisms are examined: migration involving an isolated cerium vacancy, migration involving a cerium vacancy in a defect associate with an oxygen vacancy, and migration involving a cation divacancy. For each mechanism, defect diffusion coefficients are calculated as a function of temperature, from which the respective activation enthalpy of defect migration is obtained. Through comparisons with experimental cation diffusion data (specifically, of the absolute magnitude of the cation diffusivity as well as its activation enthalpy), it is concluded that cation diffusion takes place predominantly neither by isolated vacancies nor by cation vacancy–oxygen vacancy associates but by cation divacancies.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Exploration of Tertiary Structure in Sequence-Defined Polymers Using Molecular Dynamics Simulations

Peptoids are a class of sequence-defined biomimetic polymers with peptide-like backbones and side chains located on backbone nitrogens rather than alpha carbons. These materials demonstrate a strong ability for precise control of single-chain structure, multiunit self-assembly, and macromolecular assembly through careful tuning of sequence due to the diversity of available side chains, although the driving forces behind these assemblies are often not understood. Prior experimental work has shown that linked 15mer peptoids can mimic the protein helical hairpin structure by leveraging the chirality-inducing nature of bulky side chains and hydrophobicity, but there are still gaps in our understanding of the relationship between sequence, stability, and particular secondary or tertiary structure. Here, we present a molecular dynamics (MD) study on the folding behavior of these polymers into hairpins, discussing the differences in structure from sequences with various characteristics in water and acetonitrile, and then compare the handedness preference of common helical motifs between solvents.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗