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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 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
NASA NTRS1979

Computational simulation of turbulent vortex merger and decay

The interaction and eventual merger of corotational vortices and the decay of a single vortex have been studied by employing zero-, one- and two-equation turbulent-flow models in order to gain a better understanding of the role of turbulence. An implicit finite-difference procedure is used to integrate the unsteady, two-dimensional equations in a cross-plane. The zero- and one-equation formulations utilize a mixing-length model, which incorporates the streamline curvature effect by prescribing a spatially-varying mixing-length. In the two-equation model, the turbulence kinetic energy equation and a modified rate of dissipation equation which includes a streamline curvature correction are solved. Computational results of different models applied to various flow-configurations are presented and compared with available experimental data whenever possible.

Raj, P.↗
NASA NTRS1996

Computational Simulation of Damage Progression of Composite Thin Shells Subjected to Mechanical Loads

Defect-free and defected composite thin shells with ply orientation (90/0/+/-75) made of graphite/epoxy are simulated for damage progression and fracture due to internal pressure and axial loading. The thin shells have a cylindrical geometry with one end fixed and the other free. The applied load consists of an internal pressure in conjunction with an axial load at the free end, the cure temperature was 177 C (350 F) and the operational temperature was 21 C (70 F). The residual stresses due to the processing are taken into account. Shells with defect and without defects were examined by using CODSTRAN an integrated computer code that couples composite mechanics, finite element and account for all possible failure modes inherent in composites. CODSTRAN traces damage initiation, growth, accumulation, damage propagation and the final fracture of the structure. The results show that damage initiation started with matrix failure while damage/fracture progression occurred due to additional matrix failure and fiber fracture. The burst pressure of the (90/0/+/- 75) defected shell was 0.092% of that of the free defect. Finally the results of the damage progression of the (90/0/+/- 75), defective composite shell was compared with the (90/0/+/- theta, where theta = 45 and 60, layup configurations. It was shown that the examined laminate (90/0/+/- 75) has the least damage tolerant of the two compared defective shells with the (90/0/+/- theta), theta = 45 and 60 laminates.

Gotsis, P. K.↗
NASA NTRS1997

Effective Control of Computationally Simulated Wing Rock in Subsonic Flow

The unsteady compressible, full Navier-Stokes (NS) equations and the Euler equations of rigid-body dynamics are sequentially solved to simulate the delta wing rock phenomenon. The NS equations are solved time accurately, using the implicit, upwind, Roe flux-difference splitting, finite-volume scheme. The rigid-body dynamics equations are solved using a four-stage Runge-Kutta scheme. Once the wing reaches the limit-cycle response, an active control model using a mass injection system is applied from the wing surface to suppress the limit-cycle oscillation. The active control model is based on state feedback and the control law is established using pole placement techniques. The control law is based on the feedback of two states: the roll-angle and roll velocity. The primary model of the computational applications consists of a 80 deg swept, sharp edged, delta wing at 30 deg angle of attack in a freestream of Mach number 0.1 and Reynolds number of 0.4 x 10(exp 6). With a limit-cycle roll amplitude of 41.1 deg, the control model is applied, and the results show that within one and one half cycles of oscillation, the wing roll amplitude and velocity are brought to zero.

Kandil, Osama A.↗
NASA NTRS1997

Computational Simulation of Composite Behavior

Composite microfracture technique developed here is based on the concept of global strain energy release rate. Step-by-step procedures were outlined to evaluate composite microfracture. The technique can predict microfracture initiation/propagation, predict the "structural fracture toughness", and establish the hierarchy of fracture modes. Both unidirectional and cross-ply metal-matrix composite laminates were evaluated for microfracture, subjected to thermal and mechanical loads. Five NASA reports were published as shown in the bibliography and several presentations were made at the technical conferences/ symposia. Work was also performed to develop simplified micromechanics and macromechanics for ceramic matrix composites. A novel fiber sub-structuring technique was developed, which divides the fiber into several "slices" and applies the micromechanics equation at the "slice" level, which are then integrated upwards to get the ply and the laminate properties. It allows for a more accurate representation of interfacial conditions such as partial interface bond etc. It also predicts the stress-strain behavior of a composite up to failure by taking into account material properties dependence upon temperature as well as stress redistribution that occurs due to damage initiation and propagation. A computer code CEMCAN (Ceramic Matrix Composites Analyzer) which includes all these capabilities has been developed as a part of this research activity.

Keith, Theo G., Jr.↗
DOE OSTI2022

Concurrent Precipitation of Nb(C,N) and Metastable M 23 C 6 in Alloy 347H at 700°C and 750°C: Computer Simulations and Comparison to Experiment

Here, we present our results for the concurrent precipitation of metastable M 23 C 6 , Nb(C,N) secondary precipitates, and the Nb(C,N) primary crystals in 347H austenitic stainless steel. For precipitation modeling, we have accounted for the elastic contribution to interfacial energy, and for the Fe-spin-polarization for NbC/Fe and M 23 C 6 /Fe interfacial energy values: for NbC/Fe ~ 0.63 J/m 2 . For M 23 C 6 precipitates, an error function was used to describe the interfacial energy growth with particle size. In precipitation simulations, the average size of the primary Nb(C,N) particles remained ~ 1 μm at 700°C and ~ 0.3 μm at 750°C. The M 23 C 6 precipitates at 750°C dissolved after 120 h (our simulations) compared to 300 h (experiments). The Nb(C,N)/Fe interfacial energy was not affected by the nitrogen additions. With these modifications, reasonable agreement with the available experimental data was obtained, which allows using them in the development of the 2nd-phase particle-informed creep theory.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Computer simulation of reaction and transport of core-scale serpentinization of Fe-bearing olivine and evolution of geological hydrogen

We present reactive flow and transport simulations of core-scale serpentinization of forsteritic, Fe-bearing olivine under hydrothermal conditions. The model captures fluid flow, evolving porosity–permeability, and redox-controlled H 2 production in a cylindrical core over 55 days at 245 °C and 37 bar. Key processes include olivine dissolution, precipitation of serpentine and magnetite, and oxidation of Fe2+ to Fe 3+ . Here, results show strong coupling among flow velocity, alteration front propagation, and spatially heterogeneous H 2 generation. Elevated H2 concentrations align with inlet-localized magnetite precipitation, consistent with experiments. Secondary mineral formation reduces porosity and permeability, altering transport pathways. Reactive flow at the fluid–solid interface governs H 2 generation rates and distribution. Dissolved SiO2 promotes serpentine and talc formation by suppressing brucite, while bicarbonate extends reaction duration and moderates surface complexation effects.

Geologic hydrogen↗
DOE OSTI2018

Computational simulations of [email protected] and [email protected] [email protected] nanotubes

Highlights: • [email protected] nanotubes are easily formed than [email protected] nanotubes. • Armchair [email protected] nanotubes present type-II behavior, while zigzag [email protected] nanotubes present type-I behavior. • The [email protected] had the piezoelectricity response improved until 10% of elongation. - Abstract: The structural, electronic, and mechanical properties of armchair and zigzag chiralities double-walled and [email protected] [email protected] and [email protected] nanotubes were investigated by periodic DFT/B3LYP calculations with an all-electron basis set. For both chiralities, [email protected] presents minor strain and deposition energies, which predict that this nanotube can be easier formed and the GaN is the most favorable substrate (the core) than ZnO. On the other hand, the zigzag [email protected] did not exhibit the major piezoelectric response, which is three times smaller than the [email protected] nanotube, showing that the compression of the [email protected] nanotube length is not favorable to this property. However, the piezoelectricity can be improved when the zigzag [email protected] is under elongation. The elastic constants showed that the [email protected] nanotubes are more rigid than the homogenous nanotubes and present higher piezoelectric constants. In addition, the projected DOS shows that [email protected] has a type-II interface and [email protected] has a type-I interface. Based on the results obtained from our theoretical models, the nanotubes have great potential for the experimental development of new electronic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Computational simulation of asymmetric phase transformation in cracked Li₇La₃Zr₂O₁₂: Variant selection and chemo-mechanical implications

Coupling between microcracks and phase transformation in ion-conducting ceramics can jointly affect mechanical responses and ion transport. In this work we investigate the cubic-to-tetragonal phase transformation in Li₇La₃Zr₂O₁₂ in the presence of a microcrack under hydrostatic loading and quantify its implications for crack-tip stress concentration and Li-ion transport using phase-field and molecular dynamics simulations. The phase transformation exhibits a strong asymmetry between hydrostatic tension and compression. Under tension, the crack edge nucleates one tetragonal variant that amplifies the crack-tip stress intensity and promotes crack opening. Under compression, the crack tip nucleates a different tetragonal variant that enhances the stress-induced crack-closure tendency. Effective Li diffusivity analysis shows faster transport degradation under compression due to accelerated transformation kinetics, exposing a trade-off between mechanical stability and ionic conductivity. These results highlight the intertwined nature of cracking, phase transformation, and ionic transport in ion-conducting oxides and provide mechanistic insights into chemo-mechanical degradation of solid electrolytes.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Hydrogen Dynamics in Supercritical Water Probed by Neutron Scattering and Computer Simulations

In this work, an investigation of supercritical water is presented combining inelastic and deep inelastic neutron scattering experiments and molecular dynamics simulations based on a machine-learned potential of ab initio quality. The local hydrogen dynamics is investigated at 250 bar and in the temperature range of 553–823 K, covering the evolution from subcritical liquid to supercritical gas-like water. The evolution of libration, bending, and stretching motions in the vibrational density of states is studied, analyzing the spectral features by a mode decomposition. Moreover, the hydrogen nuclear momentum distribution is measured, and its anisotropy is probed experimentally. It is shown that hydrogen bonds survive up to the higher temperatures investigated, and we discuss our results in the framework of the coupling between intramolecular modes and intermolecular librations. Results show that the local potential affecting hydrogen becomes less anisotropic within the molecular plane in the supercritical phase, and we attribute this result to the presence of more distorted hydrogen bonds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Computational simulations of solvation force and squeezing out of dodecane chain molecules in an atomic force microscope

Understanding the squeeze out behaviors of liquid films at nanometer scale in an atomic force microscope (AFM) has been a significant interest since the 1990s. We carry out all-atom static-mode AFM simulations in a liquid-vapor molecular dynamics ensemble to investigate the solvation force oscillation and squeeze out mechanisms of a confined linear dodecane fluid between a gold AFM tip and a mica substrate. Solvation force oscillations are found to be associated with the layering transition of the liquid film and unstable jumps of the AFM tip. Detailed structural analyses and molecular animations show that the local permeation of chain molecules and the squeeze out of molecules near the edge of contact promote the layering transition under compression. The confinement-induced slow down dynamics is manifested by the decrease in diffusivity and increase in rotational relaxation times. Furthermore, the persistent diffusive behavior of dodecane chain molecules even in the single-monolayer film is attributed to the chain sliding motions in the film due to the substantial vacancy space and thermal fluctuations.

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

Phonon second harmonic generation in NaBr studied by inelastic neutron scattering and computer simulation

The phenomenon of second harmonic generation (SHG) was found for phonons in anharmonic NaBr by inelastic neutron scattering. The temperature dependence of this phonon SHG was measured from 300 K to 650 K. At 300 K the second harmonic (SH) is seen as a high-energy branch around 33 meV, nearly independent of $\overrightarrow{Q}$. The temperature effective potential (TDEP) method and classical molecular dynamics (MD) simulation with machine learning interatomic potential were able to reproduce the SH, and showed that SHG occurs with the flat transverse optical (TO) phonon branch. A classical model of a nonlinear medium explains the intensity and lifetime of the SH, compared to those of the TO modes. Also successful was a quantum model based on the Heisenberg-Langevin equation for interacting phonons coupled to a thermal bath, which also predicts a spectral distribution of the SH. In conclusion, the measured temperature dependence of the intensity of the second harmonic showed that it follows the Planck distribution of a one-phonon quasiparticle, and not two TO phonons.

36 MATERIALS SCIENCE↗