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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Liquid Phase Modeling in Porous Media: Adsorption of Methanol and Ethanol in H-MFI in Condensed Water

Zeolites are used in the chemical and separation industries for their exceptional selectivity, adsorption capacity, regenerability, and stability in gas and liquid phase processing. Here, we developed an explicit solvation method for predicting solvent/condensed phase effects on adsorption free energies in microporous media such as zeolites based on the hybrid quantum mechanical/molecular mechanical free energy perturbation (QM/MM-FEP) technique. Our explicit solvation method for zeolite systems, called eSZS, aims to capture site-specific interactions during the adsorption process at the Brønsted acid sites of H-MFI zeolite while still considering the diverse configuration space of the solvent molecules. This strategy is ideal for chemical reactions or adsorbates that interact with the microporous medium in few distinct adsorbate/transition state configurations, i.e., the harmonic or similar approximations are acceptable for the adsorbate/transition state while such approximations break down for the solvent molecules that require extensive configuration space sampling. In this way, our approach effectively overcomes the limitations of implicit solvation models and classical force field methods for describing solvation effects on chemical reactions within porous materials such as zeolites. Specifically, in this study, we investigated various aspects of our hybrid QM/MM approach, including QM cluster size dependencies in a periodic electrostatically embedded cluster model (PEECM), rules for link atoms at the QM/MM boundary, and functional and basis set considerations for converged and reasonably accurate gas and aqueous phase methanol and ethanol adsorption free energy predictions in H-MFI. For gas phase adsorption of methanol and ethanol in H-MFI at a Brønsted acid site in T12 position, we compute adsorption free energies at 298 K of −0.61 and −0.75 eV, respectively, using a PEECM containing 50 Si and 1 Al atom with ωB97x-D/def2-TZVP level of theory. For solvent effect calculations, we sample the aqueous phase using grand canonical Monte Carlo (GCMC) simulations to (1) obtain a mean field of electrostatic interactions in the reaction system and (2) perform a rigorous free energy perturbation calculation. Similar to the experimentally and computationally observed endergonic solvation effects observed for hydrocarbon adsorption on metal surfaces, we also observe that a condensed aqueous environment destabilizes methanol and ethanol at these acid sites in H-MFI at 298 K. Specifically, the computed solvation free energies of adsorption (ΔΔG solv ) for methanol and ethanol are +0.44 and +0.54 eV, respectively. From this study, it is evident that adsorbates (methanol and ethanol) are competing with water for adsorption space inside the H-MFI zeolite, leading to an endergonic solvation effect. Here, we expect that the endergonic, aqueous solvent effect during adsorption in microporous zeolites is highly tunable by changing the pore size and hydrophobicity of the microporous material as this will affect the water density inside the pore structure.

Adsorption↗
NASA NTRS1987

Predicting False Lock in Phase-Locked Loops

Theoretical paper discusses advances in mathematical analysis of phase-locked loops. Presents new results in prediction of false locking. Interest to users of phase-lock circuits and to researchers seeking ways to detect or avoid false lock. Equations solved numerically by Newton-Raphson technique, with Jacobian computed by finite-difference scheme. Algorithm produces results limited only by precision of computer on which executed.

Reed, Bill↗
NASA NTRS1992

An analytical approach for the prediction of gamma-to-alpha phase transformation of aluminum oxide (Al2O3) particles in the Space Shuttle ASRM and RSRM exhausts

The analytical approach developed here utilizes the flow-field output from industry standard nozzle and plume codes as input into a particle phase conversion code which predicts the amount of gamma-to-alpha conversion in SRM exhausts. Sixty different cases were considered which varied such parameters as particle size, degree of undercooling, motor type, and altitude. On-centerline calculations were made for both the ASRM and RSRM at an altitude of 100,000 feet with particle sizes varying from 3.5 to 9.1 micron radius and undercooling varying from 0 to 20 percent. Additional calculations were made for the ASRM at 100,000 feet off centerline and at an altitude of 60,000 feet on centerline. The results indicate that significant amounts of metastable alumina will be present in ASRM and RSRM exhausts. Though not significant to motor performance, this may be important in such issues as environmental effects of rocket exhausts, plume radiative heating predictions, and particle size determination by laser scattering.

Oliver, S. M.↗
DOE OSTI2025

Charge-induced atomic strain as a predictor of structural phase transformation in rare-earth intermetallics

We present a descriptor based on charge-induced atomic strain in crystalline lattices for predicting structural phase transformations in rare-earth intermetallic compounds containing lanthanides and transition metals. The charge-induced local atomic strain was obtained from structural optimization of experimentally known crystalline phases using state of the art density-functional theory methods. The predictive power of the descriptor was evaluated on 𝑅⁢𝐸 2 ⁢In (𝑅𝐸 = rare earth) compounds, a class known for diverse phase transformations. We show that incorporating quantum-mechanical effects—such as local charge distribution, bonding, symmetry, and electronic structure—enhances the robustness of the descriptor. To gain further insight, we analyzed phononic and electronic behavior in Y 2 ⁢In and demonstrated that experimental phase transformations are captured only when atomic strain effects are included. The descriptor was further used to predict structural phase changes in (Y⁢b 1–𝑥 ⁢E⁢r 𝑥 ) 2 ⁢In and G⁡d 2 ⁡(I⁢n 1–𝑥⁢ A⁢l 𝑥 ), with predictions confirmed by x-ray powder diffraction. Here, while the current study is focused on lanthanide-based intermetallics, the underlying principles of the descriptor suggest potential applicability to other closely related classes of rare-earth intermetallics.

Density functional theory↗
DOE OSTI2024

MaterialsMap: A CALPHAD-based tool to design composition pathways through feasibility map for desired dissimilar materials, demonstrated with resistance spot welding joining of Ag-Al-Cu

Assembly of dissimilar metals can be achieved by different methods, for example, casting, welding, and additive manufacturing (AM). However, undesired phases formed in liquid-phase assembling processes due to solute segregation during solidification diminish mechanical and other properties of the processed parts. In the present work, an open-source software named MaterialsMap, has been developed based on the CALculation of Phase Diagrams (CALPHAD) approach. The primary objective of MaterialsMap is to facilitate the design of an optimal composition pathway for assembling dissimilar alloys with liquid-phases based on the formation of desired and undesired phases along the pathway. In MaterialsMap, equilibrium thermodynamic calculations are used to predict equilibrium phases formed at slow cooling rate, while Scheil-Gulliver simulations are employed to predict non-equilibrium phases formed during rapid cooling. Additionally, by combining these two simulations, MaterialsMap offers a thorough guide for understanding phase formation in various manufacturing processes, assisting users in making informed decisions during material selection and production. As a demonstration of this approach, a compositional pathway was designed from pure Al to pure Cu through Ag using MaterialsMap. The design was experimentally verified using resistance spot welding (RSW).

36 MATERIALS SCIENCE↗
NASA NTRS1975

Application of remote sensing for prediction and detection of thermal pollution, phase 2

The development of a predictive mathematical model for thermal pollution in connection with remote sensing measurements was continued. A rigid-lid model has been developed and its application to far-field study has been completed. The velocity and temperature fields have been computed for different atmospheric conditions and for different boundary currents produced by tidal effects. In connection with the theoretical work, six experimental studies of the two sites in question (Biscayne Bay site and Hutchinson Island site) have been carried out. The temperature fields obtained during the tests at the Biscayne Bay site have been compared with the predictions of the rigid-lid model and these results are encouraging. The rigid-lid model is also being applied to near-field study. Preliminary results for a simple case have been obtained and execution of more realistic cases has been initiated. The development of a free-surface model also been initiated. The governing equations have been formulated and the computer programs have been written.

Veziroglu, T. N.↗
NASA NTRS2007

Investigation of a Parabolic Iterative Solver for Three-dimensional Configurations

A parabolic iterative solution procedure is investigated that seeks to extend the parabolic approximation used within the internal propagation module of the duct noise propagation and radiation code CDUCT-LaRC. The governing convected Helmholtz equation is split into a set of coupled equations governing propagation in the positive and negative directions. The proposed method utilizes an iterative procedure to solve the coupled equations in an attempt to account for possible reflections from internal bifurcations, impedance discontinuities, and duct terminations. A geometry consistent with the NASA Langley Curved Duct Test Rig is considered and the effects of acoustic treatment and non-anechoic termination are included. Two numerical implementations are studied and preliminary results indicate that improved accuracy in predicted amplitude and phase can be obtained for modes at a cut-off ratio of 1.7. Further predictions for modes at a cut-off ratio of 1.1 show improvement in predicted phase at the expense of increased amplitude error. Possible methods of improvement are suggested based on analytic and numerical analysis. It is hoped that coupling the parabolic iterative approach with less efficient, high fidelity finite element approaches will ultimately provide the capability to perform efficient, higher fidelity acoustic calculations within complex 3-D geometries for impedance eduction and noise propagation and radiation predictions.

Nark, Douglas M.↗
NASA NTRS1994

Experimental measurements and analytical analysis related to gas turbine heat transfer. Part 1: Time-averaged heat-flux and surface-pressure measurements on the vanes and blades of the SSME fuel-side turbine and comparison with prediction. Part 2: Phase-resolved surface-pressure and heat-flux measurements on the first blade of the SSME fuel-side turbine

Time averaged Stanton number and surface-pressure distributions are reported for the first-stage vane row, the first stage blade row, and the second stage vane row of the Rocketdyne Space Shuttle Main Engine two-stage fuel-side turbine. Unsteady pressure envelope measurements for the first blade are also reported. These measurements were made at 10 percent, 50 percent, and 90 percent span on both the pressure and suction surfaces of the first stage components. Additional Stanton number measurements were made on the first stage blade platform blade tip, and shroud, and at 50 percent span on the second vane. A shock tube was used as a short duration source of heated and pressurized air to which the turbine was subjected. Platinum thin-film heat flux gages were used to obtain the heat flux measurements, while miniature silicon-diaphragm flush-mounted pressure transducers were used to obtain the pressure measurements. The first stage vane Stanton number distributions are compared with predictions obtained using a version of STAN5 and a quasi-3D Navier-Stokes solution. This same quasi-3D N-S code was also used to obtain predictions for the first blade and the second vane.

Source record↗
NASA NTRS1980

Block 4 receiver tracking loop performance in the presence of a CW RFI

A model that allows one to predict the tracking performance of the Block 4 receiver in the presence of a continuous wave radio frequency interference is discussed. Experimental and analytical results are provided for a typical Deep Space Network operational mode. Simulation and experimental results show good agreement with theoretical prediction for the static phase error and out-of-lock values. Predicted phase jitter is consistently lower than the experimental and simulated results by a factor of one-half for small interference to signal ratio (ISR) when the offset frequency is small. For large ISR, good agreement is observed. The analytical model assumes a noiseless condition, which is valid only when the loop is operated at strong signal levels. Experimental data indicate, however, that even at the minimum operating signal level of 10-dB carrier margin, reasonably good prediction can still be obtained. A curve of protection criteria that extends the current recommendation is also presented.

Sue, M. K.↗
NASA NTRS1974

Prediction and verification of creep behavior in metallic materials and components, for the space shuttle thermal protection system. Volume 1, phase 1: Cyclic materials creep predictions

Cyclic creep response was investigated and design methods applicable to thermal protection system structures were developed. The steady-state (constant temperature and load) and cyclic creep response characteristics of four alloys were studied. Steady-state creep data were gathered through a literature survey to establish reference data bases. These data bases were used to develop empirical equations describing creep as a function of time, temperature, and stress and as a basis of comparison for test data. Steady-state creep tests and tensile cyclic tests were conducted. The following factors were investigated: material thickness and rolling direction; material cyclic creep response under varying loads and temperatures; constant stress and temperature cycles representing flight conditions; changing stresses present in a creeping beam as a result of stress redistribution; and complex stress and temperature profiles representative of space shuttle orbiter trajectories. A computer program was written, applying creep hardening theories and empirical equations for creep, to aid in analysis of test data. Results are considered applicable to a variety of structures which are cyclicly exposed to creep producing thermal environments.

Davis, J. W.↗
NASA NTRS1989

Theoretical predictions of volatile bearing phases and volatile resources in some carbonaceous chondrites

Carbonaceous chondrites are usually believed to be the primary constituents of near-Earth asteroids and Phobos and Diemos, and are potential resources of fuels which may be exploited for future planetary missions. The nature and abundances are calculated of the major volatile bearing and other phases, including the vapor phase that should form in C1 and C2 type carbonaceous chondrites as functions of pressure and temperature. The results suggest that talc, antigorite plus or minus magnesite are the major volatile bearing phases and are stable below 400 C at 1 bar in these chondritic compositions. Simulated heating of a kilogram of C2 chondrite at fixed bulk composition between 400 and 800 C at 1 bar yields about 135 gm of volatile, which is made primarily of H2O, H2, CH4, CO2 and CO. The relative abundances of these volatile species change as functions of temperature, and on a molar basis, H2 becomes the most dominant species above 500 C. In contrast, Cl chondrites yield about 306 gm of volatile under the same condition, which consist almost completely of 60 wt percent H2O and 40 wt percent CO2. Preliminary kinetic considerations suggest that equilibrium dehydration of hydrous phyllosilicates should be attainable within a few hours at 600 C. These results provide the framework for further analyses of the volatile and economic resource potentials of carbonaceous chondrites.

Ganguly, Jibamitra↗
DOE OSTI2024

Integrated top-down process and voxel-based microstructure modeling for Ti-6Al-4V in laser wire direct energy deposition process

Laser-wire metal additive manufacturing (AM) is one of the ideal direct energy deposition (DED) processes for creating large-scale parts with a medium level of complexity. However, the DED process involves complex thermal signatures and wide length scales making the fabrication of realistic AM components and part qualification often reliant on experimental trial-and-error optimization. While experimental measurements over the full volume of a part are valuable and necessary, measuring the entire area of a part is significantly laborious and practically infeasible, particularly for large parts in terms of cost and rapid qualification. Therefore, in this work, we developed an effective thermal and microstructure modeling framework based on the Johnson–Mehl-Avrami-Kolmogorov (JMAK) and Koistinen & Marburger (KM) models through a top-down approach that considers plate distortion-affected thermal profiles. A voxel-by-voxel simulation method is used to predict individual phase fractions of Ti-6Al-4 V. The predicted results were validated through detailed metallurgical measurements. A combined voxel-by-voxel approach with a sparse data reconstruction technique produced a near-perfect reconstruction of the original data. This approach anticipates a significant reduction in data points and computation time and resources. Lastly, we conclude with potential extensions of this work to other modeling efforts.

36 MATERIALS SCIENCE↗
NASA NTRS1991

Opposed Flow Flame Spread in Normal, Enhanced and Reduced Gravity

Experimental and theoretical aspects of opposed-flow flame spread over solid fuels are presented with emphasis on the microgravity environments of spacecraft. For high opposing flow velocities, spread rate decreases with increasing velocity eventually leading to flame blowoff due to kinetic effects. At low opposing flow velocities, where diffusional effects are slowed and radiation becomes important, flame spread rate increases with increasing flow velocity. Extinction at low velocities is due to radiative effects. Modeling efforts that include radiation, both solid surface radiation and gas-phase radiation, predict qualitatively the experimental trends observed. Computationally, gas-phase radiation is conveniently included in solution of the conservation equations by employing a Plank mean absorption coefficient, a fraction of radiation that is fed back to the surface, and a shape function that describes the radiative flux distribution along the surface.

Altenkirch, Robert A.↗
NASA NTRS1992

A stochastic damage model for the rupture prediction of a multi-phase solid. I - Parametric studies. II - Statistical approach

A stochastic damage model for predicting the rupture of a brittle multiphase material is developed, based on the microcrack-macrocrack interaction. The model, which incorporates uncertainties in locations, orientations, and numbers of microcracks, characterizes damage by microcracking and fracture by macrocracking. A parametric study is carried out to investigate the change of the stress intensity at the macrocrack tip by the configuration of microcracks. The inherent statistical distribution of the fracture toughness arising from the intrinsic random nature of microcracks is explored using a statistical approach. For this purpose, a computer simulation model is introduced, which incorporates a statistical characterization of geometrical parameters of a random microcrack array.

Lua, Yuan J.↗