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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Defluorination Mechanisms and Real-Time Dynamics of Per- and Polyfluoroalkyl Substances on Electrified Surfaces

Per- and polyfluoroalkyl substances (PFAS) are persistent environmental contaminants found in groundwater sources and a wide variety of consumer products. In recent years, electrochemical approaches for the degradation of these harmful contaminants have garnered a significant amount of attention due to their efficiency and chemical-free modular nature. However, these electrochemical processes occur in open, highly non-equilibrium systems, and a detailed understanding of PFAS degradation mechanisms in these promising technologies is still in its infancy. To shed mechanistic insight into these complex processes, we present the first constant-electrode potential (CEP) quantum calculations of PFAS degradation on electrified surfaces. These advanced CEP calculations provide new mechanistic details about the intricate electronic processes that occur during PFAS degradation in the presence of an electrochemical bias, which cannot be gleaned from conventional density functional theory calculations. We complement our CEP calculations with large-scale ab initio molecular dynamics simulations in the presence of an electrochemical bias to provide time scales for PFAS degradation on electrified surfaces. Taken together, our CEP-based quantum calculations provide critical reaction mechanisms for PFAS degradation in open electrochemical systems, which can be used to prescreen candidate material surfaces and optimal electrochemical conditions for remediating PFAS and other environmental contaminants.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Criticality Safety SU based USL Calculation for UCl3-NaCl Fuel Salt Operations

The Molten Chloride Reactor Experiment (MCRE) is a fast spectrum, molten salt fueled reactor that is planned to be constructed and operated in the Laboratory for Operation and Testing in the U.S. (LOTUS) testbed, formerly known as the ZPPR cell, at Idaho National Laboratory (INL). MCRE will provide valuable data to support design, licensing, and operation of full scale commercialized molten salt reactor designs.

99 - GENERAL AND MISCELLANEOUS↗
NASA NTRS1997

Prediction of Degraded Strength in Composite Laminates with Matrix Cracks

Composite laminated materials are becoming increasingly important for aerospace engineering. As the aerospace industry moves in this direction, it will be critical to be able to predict how these materials fail. While much research has been done in this area, both theoretical and experimental, the field is still new enough that most computer aided design platforms have not yet incorporated damage prediction for laminate materials. There is a gap between the level of understanding evident in the literature and what design tools are readily available to engineers. The work reported herein is a small step toward filling that gap for NASA engineers. A computer program, LAMDGRAD, has been written which predicts how some of the materials properties change as damage is incurred. Specifically, the program calculates the Young's moduli E(sub x) and E(sub y) the Poisson's ratio v(sub xy) and the shear modulus G(sub xy) as cracks developing the composite matrix. The changes in the Young's moduli are reported both as a function of mean crack separation and in the form of a stress-versus-strain curve. The program also calculates the critical strain for delamination growth and predicts the strain at which a quarter-inch diameter delaminated area will buckle. The stress-versus-strain predictions have been compared to experiment for two test structures, and good agreement has been found in each case.

Kime, Yolanda J.↗
DOE OSTI2025

Criticality Safety S/U based USL Calculation for UCl3-NaCl Fuel Salt Operations

Recent experimental data has shown inconsistencies with the 35Cl(n,p) cross-section. The cross-section uncertainty data does not account for the recent data. The 1s relative uncertainty is assumed to be 100% for the 35Cl(n,p) cross section over all energies above 0.017 MeV TerraPower and LANL have recently done cross-section measurements and developed new cross-sections for 35Cl.

99 - GENERAL AND MISCELLANEOUS↗
NASA NTRSDate not supplied

Solid-state Precipitation in Molecular Dynamics: KMC-MD Hybrid Simulations

A critical drawback of molecular dynamics (MD) simulations when modeling physical properties is the limitation to short timescales. Solid state precipitation is one behavior that is not significantly observable at timescales accessible to MD, and thus has been difficult to simulate at an MD scale. Taking inspiration from Kinetic Monte-Carlo (KMC) methods for simulating diffusion on a rigid lattice, we have developed a hybrid KMC-MD approach to enable simulation of solid-state precipitation during MD simulation implemented in LAMMPS. This method incorporates the atomic neighbor hopping behavior utilized by KMC simulations into a MD simulation with a variable local lattice configuration. By accelerating nearest-neighbor atomic hopping with this technique, solid-state precipitation can be observed at an MD timescale. Utilizing theory based on persistent-embryo methods for liquid-solid precipitation in MD we demonstrate the calculation of critical nucleus size for the gamma’ precipitation out of gamma phase in the Ni-Al system.

Molecular Dynamics↗
NASA NTRSDate not supplied

Solid-state Precipitation in Molecular Dynamics: kMC-MD Hybrid Simulations

A critical drawback of molecular dynamics (MD) simulations when modeling physical properties is the limitation to short timescales. Solid state precipitation is one behavior that is not significantly observable at timescales accessible to MD, and thus has been difficult to simulate at an MD scale. Taking inspiration from Kinetic Monte-Carlo (KMC) methods for simulating diffusion on a rigid lattice, we have developed a hybrid KMC-MD approach to enable simulation of solid-state precipitation during MD simulation implemented in LAMMPS. This method incorporates the atomic neighbor hopping behavior utilized by KMC simulations into a MD simulation with a variable local lattice configuration. By accelerating nearest-neighbor atomic hopping with this technique, solid-state precipitation can be observed at an MD timescale. Utilizing theory based on persistent-embryo methods for liquid-solid precipitation in MD we demonstrate the calculation of critical nucleus size for the gamma’ precipitation out of gamma phase in the Ni-Al system.

Molecular Dynamics↗
NASA NTRS2011

Micrometeoroid and Orbital Debris Threat Assessment: Mars Sample Return Earth Entry Vehicle

This report provides results of a Micrometeoroid and Orbital Debris (MMOD) risk assessment of the Mars Sample Return Earth Entry Vehicle (MSR EEV). The assessment was performed using standard risk assessment methodology illustrated in Figure 1-1. Central to the process is the Bumper risk assessment code (Figure 1-2), which calculates the critical penetration risk based on geometry, shielding configurations and flight parameters. The assessment process begins by building a finite element model (FEM) of the spacecraft, which defines the size and shape of the spacecraft as well as the locations of the various shielding configurations. This model is built using the NX I-deas software package from Siemens PLM Software. The FEM is constructed using triangular and quadrilateral elements that define the outer shell of the spacecraft. Bumper-II uses the model file to determine the geometry of the spacecraft for the analysis. The next step of the process is to identify the ballistic limit characteristics for the various shield types. These ballistic limits define the critical size particle that will penetrate a shield at a given impact angle and impact velocity. When the finite element model is built, each individual element is assigned a property identifier (PID) to act as an index for its shielding properties. Using the ballistic limit equations (BLEs) built into the Bumper-II code, the shield characteristics are defined for each and every PID in the model. The final stage of the analysis is to determine the probability of no penetration (PNP) on the spacecraft. This is done using the micrometeoroid and orbital debris environment definitions that are built into the Bumper-II code. These engineering models take into account orbit inclination, altitude, attitude and analysis date in order to predict an impacting particle flux on the spacecraft. Using the geometry and shielding characteristics previously defined for the spacecraft and combining that information with the environment model calculations, the Bumper-II code calculates a probability of no penetration for the spacecraft.

Christiansen, Eric L.↗
DOE OSTI2025

Guiding Principles for Geochemical/Thermodynamic Model Development and Validation in Nuclear Waste Disposal: A Close Examination of Recent Thermodynamic Models for H + —Nd 3+ —NO 3 - (—Oxalate) Systems

Development of a defensible source-term model (STM), usually a thermodynamical model for radionuclide solubility calculations, is critical to a performance assessment (PA) of a geologic repository for nuclear waste disposal. Such a model is generally subjected to rigorous regulatory scrutiny. In this article, we highlight key guiding principles for STM model development and validation in nuclear waste management. We illustrate these principles by closely examining three recently developed thermodynamic models with the Pitzer formulism for aqueous H + —Nd 3+ —NO 3 - (—oxalate) systems in a reverse alphabetical order of the authors: the XW model developed by Xiong and Wang, the OWC model developed by Oakes et al., and the GLC model developed by Guignot et al., among which the XW model deals with trace activity coefficients for Nd(III), while the OWC and GLC models are for concentrated Nd(NO 3 ) 3 electrolyte solutions. The principles highlighted include the following: (1) Principle 1. Validation against independent experimental data: A model should be validated against experimental data or field observations that have not been used in the original model parameterization. We tested the XW model against multiple independent experimental data sets including electromotive force (EMF), solubility, water vapor, and water activity measurements. The results show that the XW model is accurate and valid for its intended use for predicting trace activity coefficients and therefore Nd solubility in repository environments. (2) Principle 2. Testing for relevant and sensitive variables: Solution pH is such a variable for an STM and easily acquirable. All three models are checked for their ability to predict pH conditions in Nd(NO 3 ) 3 electrolyte solutions. The OWC model fails to provide a reasonable estimate for solution pH conditions, thus casting serious doubt on its validity for a source-term calculation. In contrast, both the XW and GLC models predict close-to-neutral pH values, in agreement with experimental measurements. (3) Principle 3. Honoring physical constraints: Upon close examination, it is found that the Nd(III)-NO 3 association schema in the OWC model suffers from two shortcomings. Firstly, its second stepwise stability constant for Nd(NO 3 ) 2+ (log K 2 ) is much higher than the first stepwise stability constant for NdNO 3 2+ (log K 1 ), thus violating the general rule of (log K 2 –log K 1 ) < 0, or $\frac{K1}{K2}$>1. Secondly, the OWC model predicts abnormally high activity coefficients for Nd(NO 3 ) 2 + (up to ~900) as the concentration increases. (4) Principle 4. Minimizing degrees of freedom for model fitting: The OWC model with nine fitted parameters is compared with the GLC model with five fitted parameters, as both models apply to the concentrated region for Nd(NO 3 ) 3 electrolyte solutions. The latter appears superior to the former because the latter can fit osmotic coefficient data equally well with fewer model parameters. The work presented here thus illustrates the salient points of geochemical model development, selection, and validation in nuclear waste management.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
NASA NTRS2018

Quantification of Dynamic Model Validation Metrics Using Uncertainty Propagation from Requirements

The Space Launch System, NASA's new large launch vehicle for long range space exploration, is presently in the final design and construction phases, with the first launch scheduled for 2019. A dynamic model of the system has been created and is critical for calculation of interface loads and natural frequencies and mode shapes for guidance, navigation, and control (GNC). Because of the program and schedule constraints, a single modal test of the SLS will be performed while bolted down to the Mobile Launch Pad just before the first launch. A Monte Carlo and optimization scheme will be performed to create thousands of possible models based on given dispersions in model properties and to determine which model best fits the natural frequencies and mode shapes from modal test. However, the question still remains as to whether this model is acceptable for the loads and GNC requirements. An uncertainty propagation and quantification (UP and UQ) technique to develop a quantitative set of validation metrics that is based on the flight requirements has therefore been developed and is discussed in this paper. There has been considerable research on UQ and UP and validation in the literature, but very little on propagating the uncertainties from requirements, so most validation metrics are "rules-of-thumb;" this research seeks to come up with more reason-based metrics. One of the main assumptions used to achieve this task is that the uncertainty in the modeling of the fixed boundary condition is accurate, so therefore that same uncertainty can be used in propagating the fixed-test configuration to the free-free actual configuration. The second main technique applied here is the usage of the limit-state formulation to quantify the final probabilistic parameters and to compare them with the requirements. These techniques are explored with a simple lumped spring-mass system and a simplified SLS model. When completed, it is anticipated that this requirements-based validation metric will provide a quantified confidence and probability of success for the final SLS dynamics model, which will be critical for a successful launch program, and can be applied in the many other industries where an accurate dynamic model is required.

Brown, Andrew M.↗
NASA NTRS1972

Neutronics analysis of an open-cycle high-impulse gas core reactor concept

A procedure was developed to calculate the critical fuel mass, including the effects of propellant pressure, for coaxial-flow gas-core reactors operating at 196,600 newtons thrust and 4400 seconds specific impulse. Data were generated for a range of cavity diameter, reflector-moderator thickness, and quantity of structural material. Also presented are such core characteristics as upper limits on cavity pressure, spectral hardening in very-high-temperature hydrogen, and reactivity coefficients.

Whitmarsh, C. L., Jr.↗
NASA NTRS1977

Minimum required capture radius in a coplanar model of the aerial combat problem

Coplanar aerial combat is modeled with constant speeds and specified turn rates. The minimum capture radius which will always permit capture, regardless of the initial conditions, is calculated. This 'critical' capture radius is also the maximum range which the evader can guarantee indefinitely if the initial range, for example, is large. A composite barrier is constructed which gives the boundary, at any heading, of relative positions for which the capture radius is less than critical.

Breakwell, J. V.↗
NASA NTRS1978

Methods for calculating the transonic boundary layer separation for V/STOL inlets at high incidence angles

A semi-empirical scheme for the prediction of transonic pressure distribution on the surface of V/STOL inlets at high incidence angles has been developed. The investigation is intended to improve the boundary layer calculation and separation prediction by including the effects of shock wave-boundary layer interaction into the Lewis Inlet Viscous Computer Program. Wind-tunnel results and theoretical pressure calculation for critical cases are used in constructing the transonic pressure distribution. The program, which describes the development of the boundary layer and predicts the possible flow separation, can handle the cases of inlets at high incidence angles where local supersonic region may occur in the flow.

Chou, D. C.↗
NASA NTRS1979

Minimum-mass designs of stiffened graphite/polyimide compression panels

This study presents results from an analytic investigation to determine minimum-mass designs of stiffened Gr/Pi compression panels for a wide range of uniaxial compression loads. Four panel configurations are considered: (1) hat stiffened-laminated skin, (2) hat stiffened-honeycomb core sandwich skin, (3) blade stiffened-laminated skin and (4) blade stiffened-honeycomb core sandwich skin panels. Designs are generated by an automatic optimization computer code entitled PASCO (Panel Analysis and Sizing COde). The analysis portion of PASCO contains a generalized buckling analysis which calculates all critical modes without assuming any of them a priori. Mass-strength curves are presented for the four configurations along with specific designs generated for low, moderate and high values of compression load. A mass-strength curve for a titanium hat stiffened panel is provided for comparison. A 30% to 50% mass savings over titanium panels is shown for moderately and heavily loaded Gr/Pi panels.

Weaver, G. G., II↗
NASA NTRS1983

Rotating-Machinery Critical Speeds

Computer program available from COSMIC provides quick, efficient, and accurate results in support of preliminary and proposed rotating-machinery designs. Advanced rotating-machinery design is iterative process in early stages of development. New program provides timely, critical-speed calculations to support preliminary rotating-machinery designs.

Beatty, R. F.↗