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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
NASA NTRS2007

Symmetry, Statistics and Structure in MHD Turbulence

Here, we examine homogeneous MHD turbulence in terms of truncated Fourier series. The ideal MHD equations and the associated statistical theory of absolute equilibrium ensembles are symmetric under P, C and T. However, the presence of invariant helicities, which are pseudoscalars under P and C, dynamically breaks this symmetry. This occurs because the surface of constant energy in phase space has disjoint parts, called components: while ensemble averages are taken over all components, a dynamical phase trajectory is confined to only one component. As the Birkhoff-Khinchin theorem tells us, ideal MHD turbulence is thus non-ergodic. This non-ergodicity manifests itself in low-wave number Fourier modes that have large mean values (while absolute ensemble theory predicts mean values of zero). Therefore, we have coherent structure in ideal MHD turbulence. The level of non-ergodicity and amount of energy contained in the associated coherent structure depends on the values of the helicities, as well as on the presence, or not, of a mean magnetic field and/or overall rotation. In addition to the well known cross and magnetic helicities, we also present a new invariant, which we call the parallel helicity, since it occurs when mean field and rotation axis are aligned. The question of applicability of these results to real (i.e., dissipative) MHD turbulence is also examined. Several long-time numerical simulations on a 64(exp 3) grid are given as examples. It is seen that coherent structure begins to form before decay dominates over nonlinearity. The connection of these results with inverse spectral cascades, selective decay, and magnetic dynamos is also discussed.

Shebalin, John V.↗
DOE OSTI2023

Testing the mean field theory of scalar field dark matter

Scalar field dark matter offers an interesting alternative to the traditional WIMP dark matter picture. Astrophysical and cosmological simulations are useful to constraining the mass of the dark matter particle in this model. This is particularly true at low mass where the wavelike nature of the dark matter particle manifests on astrophysical scales. These simulations typical use a classical field approximation. In this work, we look at extending these simulations to include quantum corrections. We look into both the ways in which large corrections impact the predictions of scalar field dark matter, and the timescales on which these corrections grow large. Corrections tend to lessen density fluctuations and increase the effect of “quantum pressure”. During collapse, these corrections grow exponentially, quantum corrections would become important in about \sim 30 ∼ 30 dynamical times. This implies that the predictions of classical field simulations may differ from those with quantum corrections for systems with short dynamical times.

Eberhardt, Andrew↗
DOE OSTI2023

Atomistic insight into the effects of electrostatic fields on hydrocarbon reaction kinetics

Reactive Molecular Dynamics (MD) and Density Functional Theory (DFT) computations are performed to provide insight into the effects of external electrostatic fields on hydrocarbon reaction kinetics. By comparing the results from MD and DFT, the suitability of the MD method in modeling electrodynamics is first assessed. Results show that the electric field-induced polarization predicted by the MD charge equilibration method is in good agreement with various DFT charge partitioning schemes. Then, the effects of oriented external electric fields on the transition pathways of non-redox reactions are investigated. Results on the minimum energy path suggest that electric fields can cause catalysis or inhibition of oxidation reactions, whereas pyrolysis reactions are not affected due to the weaker electronegativity of the hydrogen and carbon atoms. MD simulations of isolated reactions show that the reaction kinetics is also affected by applied external Lorentz forces and interatomic Coulomb forces since they can increase or decrease the energy of collision depending on the molecular conformation. In addition, electric fields can affect the kinetics of polar species and force them to align in the direction of field lines. These effects are attributed to energy transfer via intermolecular collisions and stabilization under the external Lorentz force. The kinetics of apolar species is not significantly affected mainly due to the weak induced dipole moment even under strong electric fields. The dynamics and reaction rates of species are studied by means of large-scale combustion simulations of n-dodecane and oxygen mixtures. Results show that under strong electric fields, the fuel, oxidizer, and most product molecules experience translational and rotational acceleration mainly due to close charge transfer along with a reduction in their vibrational energy due to stabilization. This study will serve as a basis to improve the current methods used in MD and to develop novel methodologies for the modeling of macroscale reacting flows under external electrostatic fields.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

On the origin of ground-state vacuum-field catalysis: Equilibrium consideration

Recent experiments suggest that vibrational strong coupling (VSC) may significantly modify ground-state chemical reactions and their rates even without external pumping. The intrinsic mechanism of this “vacuum-field catalysis” remains largely unclear. Generally, modifications of thermal reactions in the ground electronic states can be caused by equilibrium or non-equilibrium effects. The former are associated with modifications of the reactant equilibrium distribution as expressed by the transition state theory of chemical reaction rates, while the latter stem from the dynamics of reaching and leaving transition state configurations. In this work, we examine how VSC can affect chemical reactions rates in a cavity environment according to transition state theory. Our approach is to examine the effect of coupling to cavity mode(s) on the potential of mean force (PMF) associated with the reaction coordinate. Within the context of classical nuclei and classical photons and also assuming no charge overlap between molecules, we find that while the PMF can be affected by the cavity environment, this effect is negligible for the usual micron-length cavities used to examine VSC situations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Theory of Defect-Induced Crystal Field Perturbations in Rare-Earth Magnets

We present a theory describing the single-ion anisotropy of rare-earth (RE) magnets in the presence of point defects. Taking the RE-lean 1 ∶ 12 magnet class as a prototype, we use first-principles calculations to show how the introduction of Ti substitutions into SmFe 12 perturbs the crystal field, generating new coefficients due to the lower symmetry of the RE environment. We then demonstrate that these perturbations can be described extremely efficiently using a screened point charge model. We provide analytical expressions for the anisotropy energy that can be straightforwardly implemented in atomistic spin dynamics simulations, meaning that such simulations can be carried out for an arbitrary arrangement of point defects. The significant crystal field perturbations calculated here demonstrate that a sample that is single phase from a structural point of view can nonetheless have a dramatically varying anisotropy profile at the atomistic level if there is compositional disorder, which may influence localized magnetic objects like domain walls or skyrmions. Published by the American Physical Society 2024

25 ENERGY STORAGE↗
NASA NTRS1990

Organized motions underlying turbulent shear flows

The objective of this project is to determine the nature and significance of the organized motions underlying turbulent shear flow. There is considerable experimental evidence for the existence of such motions. In particular, one consistently observes longitudinal streaks with a spacing of about 100 in wall units in the near-wall region of wall-bounded shear flows. Recently, an analysis based on the direct resonance mechanism has predicted the appearance of streaks with precisely such a spacing. Also, the minimum channel simulations of Jimenez and Moin have given a strong dynamical significance to that spanwise length scale. They have shown that turbulent-like flows can not be maintained when the spanwise wavelength of the motion is constrained to be less than about that critical number. A critical review of the direct resonance ideas and the non-linear theory of Benney and Gustavsson is presented first. It is shown how this leads to the later mean flow-first harmonic theory of Benney. Finally, we note that a different type of analysis has led to the prediction streaks with a similar spacing. This latter approach consists of looking for optimum fields and directly provides deep insights into why a particular structure or a particular scale should be preferred.

Waleffe, F.↗
DOE OSTI2020

Spin–Orbit Matrix Elements for a Combined Spin-Flip and IP/EA approach

We introduce a practical approach for computing the Breit–Pauli spin–orbit matrix elements of multiconfigurational systems with both spin and spatial degeneracies based on our recently developed RAS-nSF-IP/EA method (Houck, S. E.; et al. J. Chem. Theory Comput. 2019, 15, 2278). The spin–orbit matrix elements over all the multiplet components are computed using a single one-particle reduced density matrix as a result of the Wigner–Eckart theorem. A mean field spin–orbit approximation was used to account for the two-electron contributions. Basis set dependence as well as the effect of including additional excitations is presented. The effect of correlating the core and semicore orbitals is also examined. Surprisingly accurate results are obtained for spin–orbit coupling constants, despite the fact that the efficient wave function approximations we research neglect the bulk of dynamical correlation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Calculations of anisotropic magnetic properties using spin-orbit energy variations

We analyze several methods of obtaining the accurate relativistic total energy (TE) variations using traditional perturbation theories (PTs) and proposed coupling constant integration (CCI) methods. For this purpose, we perform benchmark calculations within the density functional theory taking the spin-orbit coupling (SOC) and its derivative as a perturbation. The TE change due to SOC addition obtained from both PTs and CCI is shown to reach the accuracy of fully self-consistent TE calculations. Similar accuracy is also obtained even for the magnetocrystalline anisotropy energy (MAE). The real advantage of the proposed methods is to use PTs and CCI methods in those electronic structure methods where accurate total energies currently cannot be obtained with required accuracy. Correspondingly, we demonstrate the applicability of suggested methods for calculations of MAE in different magnetic materials using a dynamic mean-field method. All suggested PTs and CCI methods also provide convenient site, orbital, and spin decompositions of the TE variation, creating a powerful way to analyze microscopic physics in strongly correlated materials.

36 MATERIALS SCIENCE↗
NASA NTRS1984

On the dynamics of equatorial forcing of climate teleconnections

A number of observational, theoretical, and modeling studies have been conducted on the remote influence of the tropics on the midlatitudes. Teleconnection in the geopotential height field between the tropics and the extratropics associated with the Southern Oscillation in the so-called Pacific-North America (PNA) pattern, has often been cited as an example of such remote influence. Simmons et al. (1983) have shown that teleconnections such as PNA may arise both from barotropic instability of the extratropical zonal flow and from tropical forcing. The present investigation is only concerned with the dynamics of the part of the atmospheric teleconnection which arises from tropical forcing. Some fundamentals of Rossby wave theory in unsheared flow are discussed along with the linear response to equatorial forcing for horizontally, sheared zonal mean flow. A global shallow-water spectral model is employed in conjunction with a theoretical analysis to show the teleconnection patterns which develop under different large-scale mean circulation conditions.

Lau, K.-M.↗
NASA NTRS1989

Random vibrations of laminated plates modeled within the first order shear deformation theory

This paper deals with the dynamic response of anisotropic laminated composite plates to stationary random excitation. The theory of laminated plates used here includes shear deformation and rotary inertia effects in the same manner as Mindlin's theory for isotropic homogeneous plates. Two cases of random pressure fields are considered in this analysis. In the first case, it is modeled as a uniformly distributed load, random in time with an exponential decaying correlation function, while in the second one as a jet noise, fully correlated in one direction and homogeneous in the perpendicular one. The analysis presented herein, as well as the obtained response characteristics, expressed in terms of mean-squares and angle-dependent mean-squares, may be useful in the design of composite plates subjected to random pressure fields and in the evaluation of their reliability.

Cederbaum, G.↗
DOE OSTI2020

Potential Vorticity Mixing in a Tangled Magnetic Field

A theory of potential vorticity (PV) mixing in a disordered (tangled) magnetic field is introduced. The analysis is in the context of β -plane MHD, with a special focus on the physics of momentum transport in the stably stratified, quasi-2D solar tachocline. A physical picture of mean PV evolution by vorticity advection and tilting of magnetic fields is proposed. In the case of weak field perturbations, quasi-linear theory predicts that the Reynolds and magnetic stresses balance as turbulence Alfvénizes for a larger mean magnetic field. Jet formation is explored quantitatively in the mean field–resistivity parameter space. However, since even a modest mean magnetic field leads to large magnetic perturbations for large magnetic Reynolds number, the physically relevant case is that of a strong but disordered field. We show that numerical calculations indicate that the Reynolds stress is modified well before Alfvénization—i.e., before fluid and magnetic energies balance. To understand these trends, a double-average model of PV mixing in a stochastic magnetic field is developed. Calculations indicate that mean-square fields strongly modify Reynolds stress phase coherence and also induce a magnetic drag on zonal flows. The physics of transport reduction by tangled fields is elucidated and linked to the related quench of turbulent resistivity. We propose here a physical picture of the system as a resisto-elastic medium threaded by a tangled magnetic network. Applications of the theory to momentum transport in the tachocline and other systems are discussed in detail.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Comparison of GW band structure to semiempirical approach for an FeSe monolayer

We present the G 0 W 0 band structure, core levels, and deformation potential of monolayer FeSe in the paramagnetic phase based on a starting mean field of the Kohn-Sham density functional theory (DFT) with the Perdew, Burke, and Ernzerhof functional. We find the GW correction increases the bandwidth of the states forming the M pocket near the Fermi energy, while leaving the Γ pocket roughly unchanged. We then compare the G 0 W 0 quasiparticle band energies with the band structure from a simple empirical + A approach, which was recently proposed to capture the renormalization of the electron-phonon interaction going beyond DFT in FeSe, when used as a starting point in density functional perturbation theory. We show that this empirical correction succeeds in approximating the GW nonlocal and dynamical self-energy in monolayer FeSe and reproduces the GW band structure near the Fermi surface, the core energy levels, and the deformation potential (electron-phonon coupling).

36 MATERIALS SCIENCE↗
DOE OSTI2025

Modeling the Behavior of Complex Aqueous Electrolytes Using Machine Learning Interatomic Potentials: The Case of Sodium Sulfate

Understanding the structure and thermodynamics of solvated ions is essential for advancing applications in electrochemistry, water treatment, and energy storage. While ab initio molecular dynamics methods are highly accurate, they are limited by short accessible time and length scales whereas classical force fields struggle with accuracy. Herein, we explore the structure and thermodynamics of complex monovalent-divalent ion pairs using Na 2 SO 4 (aq) as a case study by applying a machine learning interatomic potential (MLIP) trained on density functional theory (DFT) data. Our MLIP-based approach reproduces key bulk properties such as density and radial distribution functions of water. We provide the hydration structure of the sodium and sulfate ions in the 0.1–2 M concentration range and the one-dimensional and two-dimensional potentials of mean force for the sodium–sulfate ion pairing at the low concentration limit (0.1 M), which are inaccessible to DFT. At low concentrations, the sulfate ion is strongly solvated, leading to the stabilization of solvent-separated ion pairs over contact ion pairs. Minimum energy pathway analysis revealed that coordinating two sodium ions with a sulfate ion is a multistep process whereby the sodium ions coordinate to the sulfate ion sequentially. Finally, we demonstrate that MLIPs allow the study of solvated ions beyond simple monovalent pairs with DFT-level accuracy in their low concentration limit (0.1 M) via statistically converged properties from ns-long simulations.

anions↗
DOE OSTI2020

Learning how structures form in drift-wave turbulence

Drift-wave turbulence produces anomalous transport via cross-correlations between fluctuations. This transport has profound implications for confinement, structure formation, and virtually all aspects of the non-linear turbulent dynamics. Herein, we use a data-driven method based on deep learning in order to study turbulent transport in the 2D Hasegawa–Wakatani system and infer a reduced mean-field model from numerical solution. In addition to the usual turbulent diffusion, we find an effect which couples the particle flux to the local gradient of vorticity, which tends to modulate the density profile. The direct coupling to the shear is relatively weak. In addition, the deep learning method finds a model for spontaneous zonal flow generation by negative viscosity, stabilized by non-linear and hyperviscous terms. We compare these results to analytic calculations using quasilinear theory and wave kinetics, finding qualitative agreement, though the calculations miss certain higher-order effects. A simplified, 1-D model for the evolution of the profile, flow, and intensity based on the deep learning results is solved numerically and compared to previous models for staircasing based on bistability. We see that the physics uncovered by the deep learning method provided simple explanations for the formation of zonal structures in the density, flow, and turbulence fields. We highlight the important role of symmetry in the deep learning method and speculate on the portability of the method to other applications.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Dual-unitary shadow tomography

We introduce a classical shadow tomography scheme based on dual-unitary brick-wall circuits termed "dual-unitary shadow tomography" (DUST). For this we study operator spreading and Pauli weight dynamics in one-dimensional qubit systems, evolved by random two-local dual-unitary gates arranged in a brick-wall structure, ending with a final measurement layer. We do this by deriving general constraints on the Pauli weight transfer matrix and specializing to the case of dual-unitarity. We first show that dual-unitaries must have a minimal amount of entropy production. Remarkably, we find that operator spreading in these circuits have a rich structure resembling that of relativistic quantum field theories, with massless chiral excitations that can decay or fuse into each other, which we call left- or right-movers. We develop a mean-field description of the Pauli weight in terms of $\rho(x,t)$, which represents the probability of having nontrivial support at site $x$ and depth $t$ starting from a fixed weight distribution. We develop an equation of state for $\rho(x,t)$, and simulate it numerically using Monte Carlo simulations. Lastly, we demonstrate that the fast-thermalizing properties of dual-unitary circuits make them better at predicting large operators than shallow brick-wall Clifford circuits. Our results are robust to finite-size effects due to the chirality of dual-unitary brick-wall circuits.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1974

Techniques in Doppler gravity inversion

The types of Doppler gravity data available for local as opposed to planetwide geophysical modeling are reviewed. Those gravity fields that are determined dynamically in orbit determination programs yield a smoothed representation of the local gravity field that may be used for quantitative modeling. An estimate of the difference between smoothed and true fields can be considered as a noise limitation in generating local gravity models. A nonlinear inversion for the geometry, depth, and density of the Mare Serenitatis mascon using an ellipsoidal model yielded a global least squares minimum in horizontal dimensions, depth, and thickness-density contrast product. It was subsequently found, by using a linear model, that there were an infinite number of solutions corresponding to various combinations of depth and lateral inhomogeneity. Linear modeling was performed by means of generalized inverse theory.

Phillips, R. J.↗
NASA NTRS2016

Computational and Experimental Study of Li-doped Ionic Liquids at Electrified Interfaces

We evaluate the influence of Li-salt doping on the dynamics, capacitance, and structure of three ionic liquid electrolytes, [pyr14][TFSI], [pyr13][FSI], and [EMIM][BF4], using molecular dynamics and polarizable force fields. In this respect, our focus is on the properties of the electric double layer (EDL) formed by the electrolytes at the electrode surface as a function of surface potential (Psi). The rates of EDL formation are found to be on the order of hundreds of picoseconds and only slightly influenced by the addition of Li-salt. The EDLs of three electrolytes are shown to have different energy storage capacities, which we relate to the EDL formation free energy. The differential capacitance obtained from our computations exhibits asymmetry about the potential of zero charge and is consistent with the camel-like profiles noted from mean field theories and experiments on metallic electrodes. The introduction of Li-salt reduces the noted asymmetry in the differential capacitance profile. Complementary experimental capacitance measurements have been made on our three electrolytes in their neat forms and with Li-salt. The measurements, performed on glassy carbon electrodes, produce U-like profiles, and Li-salt doping is shown to strongly affect capacitance at high magnitudes of Psi. Differences in the theoretical and experimental shapes and magnitudes of capacitance are rationalized in terms of the electrode surface and pseudocapacitive effects. In both neat and Li-doped liquids, the details of the computational capacitance profile are well described by Psi-induced changes in the density and molecular orientation of ions in the molecular layer closest to the electrode. Our results suggest that the addition of Li+ induces disorder in the EDL, which originates from the strong binding of anions to Li+. An in-depth analysis of the distribution of Li+ in the EDL reveals that it does not readily enter the molecular layer at the electrode surface, preferring instead to be localized farther away from the surface in the second molecular layer. This behavior is validated through an analysis of the free energy of Li+ solvation as a function of distance from the electrode. Free energy wells are found to coincide with localized concentrations of Li+, the depths of which increase with Psi and suggest a source of impedance for Li+ to reach the electrode.

Haskins, Justin B.↗
DOE OSTI2023

Magnetoelastic interactions in SrCu 2 (BO 3 ) 2 studied by Raman scattering experiments and first principles calculations

Dynamic and static crystal lattice properties of SrCu 2 (BO 3 ) 2 are studied by means of Raman scattering, magnetostriction, and thermal expansion measurements in magnetic fields to 45 T. Raman experiments versus temperature reveal that some phonon modes show an unusual behavior: their frequencies soften (modes at 200 and 450 cm –1 ) while others harden (modes at 385 and 478 cm –1 ) when decreasing the temperature below 15 K. Magneto-Raman experiments show that their field dependence correlates with their respective temperature dependencies; e.g., modes that are hardened with increasing temperature also harden with applied magnetic fields and modes that become softer with temperature also soften with applied fields. We use density functional theory to successfully model and compute the energies of these modes, classifying them into two types: pantograph (modes that soften when decreasing the temperature) and nonpantograph. We conclude that the former involves the modification of the intradimer exchange interaction J and the latter the interdimer J'. Lastly, dilatometry is used to correlate field-dependent Raman modes to the closing of the spin gap as well as fractional-magnetization stripe states M = 1/4 M s and M = 1/3 M s , where M s is the saturation magnetization.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗