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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 OSTI2021

PYSEQM

PYSEQM is a package for performing semi-empirical quantum mechanical (SEQM) simulations on molecular systems utilizing PyTorch. SEQM simulations determine molecular properties (energy, electron density, dipole moment, ect.) by solving an approximate Schrödinger equation for the motions of electrons in a molecule. The use of PyTorch provides three specific advantages. First, it allows the calculations to be offloaded to GPU accelerators, giving an order of magnitude increase in speed. Second, back propagation is used to get atomic forces (derivative of the total energy with respect to atomic position) at the same computational cost as the energy calculation itself. Finally, the use of PyTorch makes for a natural interface to modern machine learning methods, which can be used to adjust the semi-empirical parameters build into SEQM methods. Additionally, PYSEQM implements various other optimizations for performing quantum mechanics based molecular dynamics, including SP2 for rapid GPU based solution of the self-consistent field algorithm, and the extended Lagrangian method for rapid QM-MD.

Nebgen, Benjamin↗
DOE OSTI2020

Six Degrees of Freedom (6DOF) Simulations of Supersonic Fragment Trajectories

In this report a process using existing technologies at Sandia National Laboratories (SNL) to simulate the six degrees-of-freedom (6DOF) trajectories of explosive fragments is described and tested. First, aerodynamic forces and moments as functions of orientation are computed using the SIERRA/Aero supersonic flow solver. The forces and moments are normalized and tabulated in a database. Second, this the aerodynamic coefficient database is imported into a 6DOF rigid body dynamics solver in order to compute the resulting trajectories. The supersonic flow simulations are tested for simple geometries and show good agreement with literature values. The simulation procedure is then demonstrated for an example fragment. The results of the example fragment indicate that the distance traveled in the early ight (from 2.5 km/s until decreasing down to 1 km/s) varies widely depending on the initial orientations. The fragment trajectory distribution and steady tumbling rate is explored. The study indicates that a 6DOF analysis will yield information about a spread of possible trajectories, while using an average drag coefficient can only represent the most likely trajectory.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
NASA NTRS1987

Positive ions of the first- and second-row transition metal hydrides

Theoretical dissociation energies for the first- and second-row transition metal hydride positive ions are critically compared against recent experimental values obtained from ion beam reactive scattering methods. Theoretical spectroscopic parameters and dipole moments are presented for the ground and several low-lying excited states. The calculations employ large Gaussian basis sets and account for electron correlation using the single-reference single- and double-excitation configuration interaction and coupled-pair-functional methods. The Darwin and mass-velocity contributions to the relativistic energy are included in the all-electron calculations on the first-row systems using first-order perturbation theory, and in the second-row systems using the Hay and Wadt relativistic effective core potentials. The theoretical D(0) values for the second-row transition metal hydride positive ions should provide a critical measure of the experimental values, which are not as refined as many of those in the first transition row.

Pettersson, Lars G. M.↗
NASA NTRS1983

On the joint bimodality of temperature and moisture near stratocumulus cloud tops

The observed distributions of the thermodynamic variables near stratocumulus top are highly bimodal. Two simple models of sub-grid fractional cloudiness motivated by this observed bimodality are examined. In both models, certain low order moments of two independent, moist-conservative thermodynamic variables are assumed to be known. The first model is based on the assumption of two discrete populations of parcels: a warm-day population and a cool-moist population. If only the first and second moments are assumed to be known, the number of unknowns exceeds the number of independent equations. If the third moments are assumed to be known as well, the number of independent equations exceeds the number of unknowns. The second model is based on the assumption of a continuous joint bimodal distribution of parcels, obtained as the weighted sum of two binormal distributions. For this model, the third moments are used to obtain 9 independent nonlinear algebraic equations in 11 unknowns. Two additional equations are needed to determine the covariance within the two subpopulations. In case these two internal covariance vanish, the system of equations can be solved analytically.

Randall, D. A.↗
NASA NTRS2021

What it Takes to Compute Highly Accurate Rovibrational Line Lists for Use in Astrochemistry

We review the Best Theory + Reliable High-resolution Experiment (BTRHE) strategy for obtaining highly accurate molecular rovibrational line lists with InfraRed (IR) intensities. The need for highly accurate molecular rovibrational line lists is two-fold: a) assignment of the many rovibrational lines for common stable molecules especially those that exhibit a large amplitude motion, such as NH3, or have a high density of states such as SO2; and b) characterization of the atmospheres of exoplanets which will be one of the main areas of research in astronomy in the coming decades. The first motivation arises due to the need to eliminate lines due to common molecules in an astronomical observation in order to identify lines from new molecules, while the second motivation arises due to the need to obtain accurate molecular opacities in order to characterize the atmosphere of an exoplanet. The BTRHE strategy first consists of using high quality ab initio quantum chemical methods to obtain a global potential energy surface (PES) and dipole moment surface (DMS) that contains the proper physics. The global PES is then refined using a subset of the reliable high-resolution experimental data. The refined PES then gives energy level predictions to an accuracy similar to the reproduction accuracy of the experimental data used in the refinement step in the interpolation region (i.e., within the range of the experimental data used in the refinement step). The accuracy of the energy levels will slowly degrade as they are extrapolated to spectral regions beyond the high-resolution experimental data used in the refinement step. However, because the degradation is slow, the predicted energy levels can be used to assign new high-resolution experiments, and the data from these can then be used in a subsequent refinement step. In this way, the global PES eventually can yield highly accurate energy levels for all desired spectral regions including to very high energies and high J values. We show that IR intensities computed with the BTRHE rovibrational wavefunctions and the DMS can be very accurate provided one has minimized the fitting error of the DMS and tested the completeness of the DMS. Some examples of our work on NH3, CO2, and SO2 are given to highlight the usefulness of the BTRHE strategy and to provide ideas on how to further improve its predictive power in the future. In particular, it is shown how successive refinement steps, once new high-resolution data is available, can lead to PESs that yield highly accurate transition energies to larger spectral regions. The importance of including non-adiabatic corrections to reduce the J-dependence of errors for H-containing molecules is shown with work on NH3. Another very important aspect of the BTRHE approach is the consistency across isotopologues, which allows for highly accurate line lists for any isotopologue once one is obtained for the main isotopologue (which has more high-resolution data available for refinement).

Xinchuan Huang↗
NASA NTRS1989

Study of the integration of wind tunnel and computational methods for aerodynamic configurations

A study was conducted to determine the effectiveness of using a low-order panel code to estimate wind tunnel wall corrections. The corrections were found by two computations. The first computation included the test model and the surrounding wind tunnel walls, while in the second computation the wind tunnel walls were removed. The difference between the force and moment coefficients obtained by comparing these two cases allowed the determination of the wall corrections. The technique was verified by matching the test-section, wall-pressure signature from a wind tunnel test with the signature predicted by the panel code. To prove the viability of the technique, two cases were considered. The first was a two-dimensional high-lift wing with a flap that was tested in the 7- by 10-foot wind tunnel at NASA Ames Research Center. The second was a 1/32-scale model of the F/A-18 aircraft which was tested in the low-speed wind tunnel at San Diego State University. The panel code used was PMARC (Panel Method Ames Research Center). Results of this study indicate that the proposed wind tunnel wall correction method is comparable to other methods and that it also inherently includes the corrections due to model blockage and wing lift.

Browne, Lindsey E.↗
NASA NTRS1974

Some improvements in DNA interaction calculations

Calculations are made on specific DNA-type complexes using refined expressions for electrostatic and polarization energies. Dispersion and repulsive terms are included in the evaluation of the total interaction energy. It is shown that the expansion of the electrostatic potential to include multipole moments up to octopole is necessary to achieve convergence of first-order energies. Polarization energies are not as sensitive to this expansion. The calculations also support the usefulness of the hard sphere model for DNA hydrogen bonds and indicate how stacking interactions are influenced by second-order energies.

Egan, J. T.↗
DOE OSTI2024

Noncentrosymmetric Nowotny Chimney Ladder Ferromagnet Cr 4 Ge 7 with a High Curie Temperature of ~207 K

Noncentrosymmetric magnets usually host intriguing magnetic interactions inherent in the crystal structure with broken inversion symmetry, which can give rise to rich magnetic behaviors. Here, we report herein the high-pressure synthesis, crystal structure, magnetizations, and magnetic structure of a so-called Nowotny chimney ladder compound Cr 4 Ge 7 . Our analysis on the powder neutron diffraction data revises the crystal structure as a noncentrosymmetric space group (P4̅c2, No. 116). It exhibits two magnetic orders within the temperature range of 2–400 K. The first order at ~207 K associated with a small magnetic moment of ~0.75 μ B is assigned to a commensurate ferromagnetic structure with a propagation vector k = (0, 0, 0). The weak itinerant ferromagnet nature should be caused by the complex Cr spin orders from different Wyckoff positions. The second order-like behavior at ~18 K is assumed to arise from a competition between the Dzyaloshinskii–Moriya and Heisenberg interactions. The results provide an excellent platform for the study of intricate interactions among various magnetic exchanges as well as for the exploration of high-temperature exotic magnetic properties.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Propagation of partially spatially coherent laser beams in instantaneous Kerr media

The propagation of intense, partially spatially coherent laser beams in a medium with instantaneous third-order susceptibility is studied analytically and numerically. For sufficiently high power relative to that required for nonlinear self-focusing, the propagation initially proceeds in two stages. In the first stage, spatial coherence builds up, and in the second stage, the number of speckles reduces. Once the degree of coherence is sufficiently high, whole-beam self-focusing occurs. The beam power is mostly confined within the initial spot radius. Two analytical approaches for describing the evolution of the beam are presented. The method of moments leads to an analytical solution for the rms spot radius that is in excellent agreement with simulations. This method does not require any knowledge of the field statistics beyond the initial conditions and provides no information about the evolution of the individual speckles. The other approach employs a self-similar solution for the second-order coherence function of the field and assumes that the fourth-order coherence function is factorizable and obeys complex circular Gaussian random statistics. The latter method also leads to an analytical expression for the spot radius, but its predictions for the qualitative evolution of the speckles disagree with wave-optics simulations.

lasers↗
DOE OSTI2020

Semiglobal diabatic potential energy matrix for the N–H photodissociation of methylamine

We constructed an analytic diabatic potential energy matrix (DPEM) that describes the N–H photodissociation of methylamine; the electronic state space includes the ground and first excited singlet states. The input for the fit was calculated by extended multi-state complete active space second-order perturbation theory. The data were diabatized using the dipole–quadrupole diabatization method in which we incorporated a coordinate-dependent weighting scheme for the contribution of the quadrupole moments. Therefore, to make the resulting potential energy surfaces semiglobal, we extended the anchor points reactive potential method, a multiscale approach that assigns the internal coordinates to categories with different levels of computational treatment. Key aspects of the adiabatic potential energy surfaces obtained by diagonalizing the DPEM agree with the available experimental and theoretical data at energies relevant for photochemical studies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Calculation of collisionless pitch-angle scattering of runaway electrons with synchrotron radiation via high-order guiding-centre equation

Recently, the collisionless pitch-angle scattering for relativistic runaway electrons (REs) in toroidal geometries such as tokamaks was discovered through a full orbit simulation approach (Liu et al., Nucl. Fusion, vol. 56, 2016, p. 064002), and it was then theoretically investigated that a new expression for the magnetic moment, including the second-order corrections, could essentially reproduce the so-called collisionless pitch-angle scattering process (Liu et al., Nucl. Fusion, vol. 58, 2018, p. 106018). In this paper, with synchrotron radiation, extensive numerical verification of the validity of the high-order guiding-centre theory is given for simulations involving REs by incorporating such an expression for the magnetic moment into our particle tracing code. A high-order guiding-centre simulation approach with synchrotron radiation (HGSA) is applied. Synchrotron radiation plays an essential role in the life cycle of REs. The energy of REs first increases and then becomes saturated until the electric field acceleration is balanced by the radiation dissipation. Unfortunately, the process cannot be simulated accurately with the standard guiding-centre model, i.e. the first-order guiding-centre model. Remarkably, it is found that the HGSA can effectively produce the fundamental process of REs. Since the time scale of the energy saturation of REs is close to seconds, the computational cost becomes significant. In order to save costs, it is necessary to estimate the time of energy saturation. An analytical estimate is derived for the time it takes for synchrotron drag to balance an accelerating electric field and the provided formula has been numerically verified. Finally, test calculations reveal that HGSA is favourable for exploiting the dynamics of REs in tokamak plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS2004

Lightweight Deployable Mirrors with Tensegrity Supports

The upper part of Figure 1 shows a small-scale prototype of a developmental class of lightweight, deployable structures that would support panels in precise alignments. In this case, the panel is hexagonal and supports disks that represent segments of a primary mirror of a large telescope. The lower part of Figure 1 shows a complete conceptual structure containing multiple hexagonal panels that hold mirror segments. The structures of this class are of the tensegrity type, which was invented five decades ago by artist Kenneth Snelson. A tensegrity structure consists of momentfree compression members (struts) and tension members (cables). The structures of this particular developmental class are intended primarily as means to erect large segmented primary mirrors of astronomical telescopes or large radio antennas in outer space. Other classes of tensegrity structures could also be designed for terrestrial use as towers, masts, and supports for general structural panels. An important product of the present development effort is the engineering practice of building a lightweight, deployable structure as an assembly of tensegrity modules like the one shown in Figure 2. This module comprises two octahedral tensegrity subunits that are mirror images of each other joined at their plane of mirror symmetry. In this case, the plane of mirror symmetry is both the upper plane of the lower subunit and the lower plane of the upper subunit, and is delineated by the midheight triangle in Figure 2. In the configuration assumed by the module to balance static forces under mild loading, the upper and lower planes of each sub-unit are rotated about 30 , relative to each other, about the long (vertical) axis of the structure. Larger structures can be assembled by joining multiple modules like this one at their sides or ends. When the module is compressed axially (vertically), the first-order effect is an increase in the rotation angle, but by virtue of the mirror arrangement, the net first-order rotation between the uppermost and lowermost planes is zero. The need to have zero net rotation between these planes under all loading conditions in a typical practical structure is what prompts the use of the mirror configuration. Force and moment loadings other than simple axial compression produce only second-order deformations through strains in the struts and cables.

Zeiders, Glenn W.↗
DOE OSTI2020

Improvements to a class of hybrid methods for radiation transport: Nyström reconstruction and defect correction methods

In this study, two modifications are introduced for improving the accuracy, versatility, and robustness of a class of hybrid methods for radiation transport. In general, such methods are constructed by splitting the radiative flux into collided and uncollided components to which low- and high-resolution angular approximations are applied, respectively. In this work we focus on discrete ordinates discretizations of high and low order. The first modification we introduce changes the way in which the collided component is mapped into the uncollided component at the end of each time step in a simulation. The new mapping is a Nyström-type reconstruction that is applicable to arbitrary discrete ordinates quadratures, is guaranteed to preserve positivity of the solution provided that all ordinate weights are positive, is significantly more accurate than previous methods, and can be readily extended to other discretizations such as moment methods, finite element methods, and diffusion approximations. The second modification leverages integral deferred correction (IDC) to iteratively correct for the splitting error introduced by the inconsistency in angular discretization between the collided and uncollided components, in addition to improving the accuracy of the low-order temporal error that is treated by traditional IDC methods. Numerical tests in one- and two-dimensional geometries are used to demonstrate the increased accuracy and efficiency of the proposed modifications. It is found that the two techniques combined yield methods with solution accuracy and memory requirements comparable to that of monolithic discrete ordinates methods while reducing runtime by as much as a factor of between two and ten, depending on the problem.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Partnership Center for High-Fidelity Boundary Plasma Simulation (Final Report)

Within the Partnership Center for High-Fidelity Boundary Plasma Simulation (HBPS), work at UT-Austin was aimed at improved verification, validation, and uncertainty quantification (VVUQ) for edge plasma simulations and on performing gyrokinetics simulations of pedestal instabilities and turbulence in order to expand foundational understanding of pedestal transport. Regarding VVUQ, the accomplishments can be summarized as follows. First, it was shown that the Moment Preserving Constrained Resampling technique, when applied periodically in particle-in-cell simulations in the XGC code, can dramatically improve the accuracy of the simulation at essentially equivalent computational cost. Second, a technique for estimating model correlations, which are required to solve the model selection and sample allocation problem in multifidelity UQ techniques, without sampling the highest fidelity, most computationally expensive model, was developed and demonstrated. Third, previously developed methods for estimating statistical and discretization errors were applied to numerical methods relevant to edge plasma simulations, namely in particle-in-cell-based approaches, and shown to work. Finally, benchmark studies for comparing gyrokinetic codes were developed and performed, leading to reasonable agreement between four commonly used codes. Regarding physics studies, gyrokinetic simulations to investigate microtearing modes in the DIII-D pedestal were performed using the GENE code.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1982

Linear force and moment equations for an annular smooth shaft seal perturbed both angularly and laterally

Coefficients are derived for equations expressing the lateral force and pitching moments associated with both planar translation and angular perturbations from a nominally centered rotating shaft with respect to a stationary seal. The coefficients for the lowest order and first derivative terms emerge as being significant and are of approximately the same order of magnitude as the fundamental coefficients derived by means of Black's equations. Second derivative, shear perturbation, and entrance coefficient variation effects are adjudged to be small.

Fenwick, J.↗
DOE OSTI2020

A conservative, consistent, and scalable meshfree mimetic method

Mimetic methods discretize divergence by restricting the Gauss theorem to mesh cells. Because point clouds lack such geometric entities, construction of a compatible meshfree divergence remains a challenge. In this work, we define an abstract Meshfree Mimetic Divergence (MMD) operator on point clouds by contraction of field and virtual face moments. This MMD satisfies a discrete divergence theorem, provides a discrete local conservation principle, and is first-order accurate. We consider two MMD instantiations. The first one assumes a background mesh and uses generalized moving least squares (GMLS) to obtain the necessary field and face moments. This MMD instance is appropriate for settings where a mesh is available but its quality is insufficient for a robust and accurate mesh-based discretization. The second MMD operator retains the GMLS field moments but defines virtual face moments using computationally efficient weighted graph-Laplacian equations. This MMD instance does not require a background grid and is appropriate for applications where mesh generation creates a computational bottleneck. It allows one to trade an expensive mesh generation problem for a scalable algebraic one, without sacrificing compatibility with the divergence operator. We demonstrate the approach by using the MMD operator to obtain a virtual finite-volume discretization of conservation laws on point clouds. Finally, numerical results in the paper confirm the mimetic properties of the method and show that it behaves similarly to standard finite volume methods.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Analytic Chromaticity Formulas for the Muon g -2 experiment at fermilab

The Muon g-2 Experiment (E989) at Fermilab measured the muon anomalous magnetic moment aμ with unprecedented precision of 127 ppb using a storage ring. The experiment pushed the limits in terms of accuracy and systematic errors. Achieving the 78-ppb total systematic uncertainty required precise beam dynamics modeling and corrections for effects on the measured muon precession frequency. Here, we derived the first analytic aberration formulas up to the second order for the muon g-2 storage ring’s combined-function electrostatic quadrupoles (superimposed magnetic dipole and electric quadrupole fields) using an order-by-order perturbation method. From these, we obtained the exact chromaticity formulas for three ring models of different granularity and validated them against numerical calculations using COSY INFINITY, achieving analytic-numerical agreement to ⁠$\mathscr{O}(10^{-10})$. This work resolved discrepancies between previous approximate derivations and provided essential beam dynamics results for Runs 4-6 analyses. We also calculated nonlinear chromaticities up to ninth order. The experiment completed its final Run 6 in July 2023, collecting 21 times more data than the previous muon g-2 experiment at Brookhaven National Laboratory, with the final result announced in June 2025.

aberrations↗
DOE OSTI2019

First-principles electronic structure in second-moment calculation of mode frequencies: Failure of quasiharmonic approximation in silicon

Using first-principles electronic structure calculations (local density approximation), we present second-moment calculations of the temperature dependence of the vibrational normal mode frequencies in Si up to 1500 K . The method is based on simple ensemble averages of displacements and forces and is easy to implement. These efficient calculations incorporate all interactions nonperturbatively, implicitly including all high order force constants, in contrast to typical perturbative approaches. Also in this work, we propose and apply to our classical calculations an estimated quantum correction that could be used for classical approaches other than the moments method. We compare our results to available experiments, including recent inelastic neutron scattering data and conclude that the second-moment gives the frequency shift to within a factor of 2 in contrast to quasiharmonic approaches that fail by an order of magnitude to predict the anharmonic shift. Noting the relative simplicity and speed of the calculations, we conclude that the second-moment approximation reasonably accounts for anharmonicity in a system that has been very closely studied experimentally and may reliably be applied in an exploratory way to more complex systems. Finally, we suggest that further improvement on the results could be obtained by incorporating the fourth moment, which can be implemented with little additional cost.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗