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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Coupled Cluster Theory for Nonadiabatic Dynamics: Nuclear Gradients and Nonadiabatic Couplings in Similarity Constrained Coupled Cluster Theory

Coupled cluster theory is one of the most accurate electronic structure methods for predicting ground and excited state chemistry. However, the presence of numerical artifacts at electronic degeneracies, such as complex energies, has made it difficult to apply the method in nonadiabatic dynamics simulations. While it has already been shown that such numerical artifacts can be fully removed by using similarity constrained coupled cluster (SCC) theory [J. Phys. Chem. Lett. 2017, 8(19), 4801–4807], simulating dynamics requires efficient implementations of gradients and nonadiabatic couplings. Here, we present an implementation of nuclear gradients and nonadiabatic derivative couplings at the similarity constrained coupled cluster singles and doubles (SCCSD) level of theory, thereby making possible nonadiabatic dynamics simulations using a coupled cluster theory that provides a correct description of conical intersections between excited states. We present a few numerical examples that show good agreement with literature values and discuss some limitations of the method.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
NASA NTRS1986

Space Station dynamic modeling, control and simulation

Dynamic disturbances of many orders of magnitude greater than those of conventional spacecraft will be routine for the Space Station. Accurate knowledge of inflight structural dynamics and disturbances will be lacking. System identification will reduce uncertainties. To deal with the remaining model errors and time-varying elements, adaptive control may be required. Dynamic models for two Space Station configurations are derived. A direct model reference adaptive control algorithm is synthesized and evaluated with respect to the station model parameter errors and plant dynamics truncations. Both the rigid body and the flexible modes are treated. Simulation results show that convergence of the adaptive algorithm can be achieved in 100 to about 300 seconds with reasonable performance even during Shuttle hard docking operations in which station mass and inertia are instantaneously changed by more than 100 percent.

Ih, C.-H. C.↗
NASA NTRS1970

Dynamic stall simulation problems

Dynamic airfoil stall simulation in wind tunnels, considering pitch rate, Reynolds number, oscillation and test equipment effects

Ericsson, L. E.↗
NASA NTRSDate not supplied

Simulation of Dynamic Crushing Behavior of Simulated Carbon/Epoxy Stanchions Using MAT58 and MAT213 in LS-DYNA

Carbon fiber-reinforced polymer (CFRP) composites have shown promise as a material for structures designed to absorb energy in crush-style impact loading. In complementing the lightweight and tailorable characteristics of CFRP structures, the benefits of impact energy absorption are particularly interesting in aerospace vehicles that require excellent crashworthiness performance. However, simulating the behavior of CFRP structures in dynamic, crushing-style impact loading is challenging because of the many damage and failure modes that are essential to capture in the model. For the present investigation, CFRP stanchions were tested using a crash sled experimental test rig. The stanchions were designed by the Composite Materials Handbook-17 (CMH-17) Crashworthiness Working Group for the purpose of comparing experimental crash sled tests to corresponding simulations of the tests. The stanchions are C-channel shaped and represent a geometry common in the interior of aerospace vehicle structures. Explicit simulations in LSDYNA were performed using a well-established composite material model (MAT58) and a next-generation material model (MAT213). Fully integrated shell elements were utilized instead of 3D solid elements to limit computation time. In all models, each of the sixteen plies were represented with individual layers of shell elements with tiebreak contact between each adjacent ply pair to simulate interlaminar fracture. Simulating the crushing of the stanchions occurred in two phases. First, the material models were calibrated using flat specimens that were manufactured with the same layup as the stanchions. While the original goal was calibration of material-related properties, meshdependent behavior was observed in simulations with either material model, and an unstructured mesh was selected to remediate undesirable mesh-dependent failure modes. Additionally, for both the MAT58 and MAT213 models, it was found that either the crush force or the failure mode could be modeled accurately, but no set of parameters could be identified to attain both results in the same model. Once satisfactory calibration was achieved, the same material parameters were applied to the stanchion crush simulations. The stanchion simulations showed that MAT213 more accurately predicted the experimentally determined crush force, and both material models predicted key aspects of the experimentally observed failure modes.

Composite Materials↗
DOE OSTI2025

A review of displacement cascade simulations using molecular dynamics emphasizing interatomic potentials for TPBAR components

This review explores molecular dynamics simulations for studying radiation damage in Tritium Producing Burnable Absorber Rod (TPBAR) materials, emphasizing the role of interatomic potentials in displacement cascades. Recent machine learning potentials (MLPs), trained on quantum data, enhance prediction accuracy over traditional models like EAM. We highlight temperature, PKA energy, and composition effects on damage evolution in TPBAR components, recommending suitable potentials and discussing advancements for materials in extreme radiation environments.

36 MATERIALS SCIENCE↗
NASA NTRS1973

Dynamic power load simulator

Two independent models simulate dynamic and steady-state responses of electrical and electronic equipment under power load. One is resistance/capacitance/inductance network, and the other is variable resistance analog device. Resistance, inductance, and/or capacitance are selected by iterative process; time-domain response is compared with that of real equipment to select optimal values.

Joncas, K. P.↗
NASA NTRS2005

Dynamic Deployment Simulations of Inflatable Space Structures

The feasibility of using Control Volume (CV) method and the Arbitrary Lagrangian Eulerian (ALE) method in LSDYNA to simulate the dynamic deployment of inflatable space structures is investigated. The CV and ALE methods were used to predict the inflation deployments of three folded tube configurations. The CV method was found to be a simple and computationally efficient method that may be adequate for modeling slow inflation deployment sine the inertia of the inflation gas can be neglected. The ALE method was found to be very computationally intensive since it involves the solving of three conservative equations of fluid as well as dealing with complex fluid structure interactions.

Wang, John T.↗
DOE OSTI2024

KCl-UCl 3 molten salts investigated by Ab Initio Molecular Dynamics (AIMD) simulations

Ab Initio Molecular Dynamics (AIMD) simulations are performed on molten KCl-UCl3 salt mixtures to determine energies, heat capacities, and densities. The density-dependent energy correction (DFT-dDsC), Grimme et al.'s DFT-D3, and Langreth & Lundqvist (vdW-cx) models are used for dispersion forces and combined with the Perdew-Burke-Ernzerhof (PBE) exchange-correlation potential with a Hubbard U parameter for the 5f electrons of uranium. After validating predictions for the end-member systems to literature data, KCl-UCl 3 mixtures are studied at select temperatures. Densities and energies both deviate from ideal solution behavior, with the maximum deviation occurring around 36% UCl 3 for mixing energies and slightly lower (29% UCl3) for densities. Compared to the NaCl-UCl 3 system, which was previously investigated using the same simulation methodologies, the KCl-UCl 3 density and mixing energy deviations from ideal solution behavior are larger by almost a factor of two. No deviation from ideal solution behavior for heat capacity was observed. The AIMD predictions for mixing energies and densities agree qualitatively with experimental data, though the spread in data obtained from the various dispersion force models utilized, measurements, and empirical estimates makes strong conclusions difficult. The dependence of thermodynamic and thermophysical properties on composition is correlated with the local chemistry of the solution phase, in particular, the tendency of UCl 3 to form network structures.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Potential quantum advantage for simulation of fluid dynamics

Numerical simulation of turbulent fluid dynamics needs to either parametrize turbulence—which introduces large uncertainties—or explicitly resolve the smallest scales—which is prohibitively expensive. Here, we provide evidence through analytic bounds and numerical studies that a potential quantum speedup can be achieved to simulate fluid dynamics using quantum computing. Specifically, we provide a lattice Boltzmann formulation of fluid dynamics for which we give evidence that low-order Carleman linearization is much more accurate than previously believed for these systems. This is achieved via a combination of reformulating the Navier-Stokes nonlinearity (u·$\triangledown$u) to lattice-Boltzmann nonlinearity (u 2 ) and accurately linearizing the dynamical equations, which effectively trades nonlinearity for additional degrees of freedom that add negligible expense in the quantum solver. Based on this, we apply a quantum algorithm for simulating the Carleman-linearized lattice Boltzmann equation and provide evidence that its cost scales logarithmically with system size compared with polynomial scaling in the best known classical algorithms. In this paper, we suggest that a quantum advantage may exist for simulating fluid dynamics, paving the way for simulating nonlinear multiscale transport phenomena in a wide range of disciplines using quantum computing.

42 ENGINEERING↗