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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Intersection-distribution-based remapping between arbitrary meshes for staggered multi-material arbitrary Lagrangian-Eulerian hydrodynamics

In this paper, we present a new intersection-distribution-based remapping method between arbitrary polygonal meshes for indirect staggered multi-material arbitrary Lagrangian-Eulerian hydrodynamics. All cell-centered material quantities are conservatively remapped using intersections between the Lagrangian (old, source) mesh and the rezoned (new, target) mesh. The new nodal masses are obtained by conservative distribution of all material masses in each new cell to the cell's corners and then collecting those corner masses at new nodes. This distribution is done using a local constrained optimization approach for each cell in the new mesh. In order to remap nodal momentum we first define cell-centered momentum for each cell in the old mesh, conservatively remap this to the new mesh and then conservatively distribute the new zonal momentum to each cell's bounding nodes, again using local constrained optimization. Our method also conserves total energy by applying a new nodal kinetic energy correction that relies on a process similar to that used for remapping nodal mass and momentum. Cell-centered kinetic energy is computed, conservatively remapped and then distributed to nodes. The discrepancy between this conservatively remapped and actual nodal kinetic energy is then conservatively distributed to the internal energies of the materials in the cells surrounding each node. Unlike conventional cell-based corrections of this type, this new nodal kinetic energy correction has not been observed to drive material internal energy negative in any of our testing. Unlike flux based remapping, our new intersection-distribution method can be applied to remapping between source and target meshes that are arbitrarily different, which provides superior flexibility in the rezoning strategy. Our method is accurate, essentially conservative and essentially bounds preserving.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

The geometry of the modular bootstrap

Abstract We explore the geometry behind the modular bootstrap and its image in the space of Taylor coefficients of the torus partition function. In the first part, we identify the geometry as an intersection of planes with the convex hull of moment curves onR + ⊗ℤ, with boundaries characterized by the total positivity of generalized Hankel matrices. We phrase the Hankel constraints as a semi-definite program, which has several advantages, such as the validity of bounds irrespective of spin truncation. We derive bounds on the gap, twist-gap, and the space of Taylor coefficients themselves. We find that if the gap is above$$ {\Delta }_{\textrm{gap}}^{\ast } $$ ∆ gap ∗ , where$$ \frac{c-1}{12}<{\Delta}_{\textrm{gap}}^{\ast }<\frac{c}{12} $$ c − 1 12 < Δ gap ∗ < c 12 , all coefficients become bounded on both sides and kinks develop in the space. In the second part, we propose an analytic method of imposing the integrality condition for the degeneracy number in the spinless bootstrap, which leads to a non-convex geometry. We find that even at very low derivative order this condition rules out regions otherwise allowed by bootstraps at high derivative order.

Physics↗
DOE OSTI2024

Stochastic finite volume method for uncertainty quantification of transient flow in gas pipeline networks

We develop a weakly intrusive framework to simulate the propagation of uncertainty in solutions of generic hyperbolic partial differential equation systems on graph-connected domains with nodal coupling and boundary conditions. The method is based on the Stochastic Finite Volume (SFV) approach and can be applied for uncertainty quantification (UQ) of the dynamical state of fluid flow over actuated transport networks. The numerical scheme has specific advantages for modeling intertemporal uncertainty in time-varying boundary parameters, which cannot be characterized by strict upper and lower (interval) bounds. We describe the scheme for a single pipe, and then formulate the controlled junction Riemann problem (JRP) that enables the extension to general network structures. In conclusion, we demonstrate the method's capabilities and performance characteristics using a standard benchmark test network.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Phonon gas model for thermal conductivity of dense, strongly interacting liquids

Developing predictive thermal property models for liquids based on microscopic principles has been elusive. The difficulty is that liquids have gas-like and solid-like attributes that are at odds when considering the frameworks of microscopic models: Models for gases are simple due to randomness and low density, whereas models for crystalline solids rely on symmetry and long-range order for easier calculation. The short-range order in liquids does, however, provide structure to neighboring molecules similar to amorphous solids, and there have been recent advances indicating that collective vibrational modes store heat in liquids. Models combining Debye approximations from solid-state physics and Frenkel’s theory of liquids can accurately predict the heat capacity of liquids. Phonon-like dispersions in liquids have also been widely observed in neutron scattering experiments. These developments motivate us to propose a model where high-frequency vibrational modes, which travel at the speed of sound and have a mean free path on the order of the average intermolecular distance, conduct heat in liquids. We use this liquid phonon gas model to calculate the thermal conductivity of liquids with varying intermolecular interaction energies from strongest to weakest—Coulomb, hydrogen-bonding, Keesom, and London dispersion energy. Generally, the model is more accurate as the intermolecular interaction energy and density of liquids increase. The calculated thermal conductivity of Coulombic-bound molten sodium nitrate and hydrogen-bonded water is within 1.46% and 2.98% of the experimentally measured values, respectively, across their entire temperature ranges. Further modal analysis of the velocity and the mean free path of collective vibrations could establish the liquid phonon gas model as an accurate model for weakly interacting liquids as well.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Effects of screening and pressure ionization on the electron broadening of spectral lines in dense plasmas

Collisions between electrons and radiating atoms broaden spectral absorption and emission lines in dense plasmas. High densities also introduce screening and pressure ionization effects that distort the wave functions of both bound and free electrons. In order to study how dense plasma effects influence the electron broadening of spectral lines, this paper incorporates electron wave functions from an average-atom (AA) model to calculate the linewidth of the B III 2⁢𝑝−2⁢𝑠 transition at 𝑇 = 10 eV for mass densities ranging from 𝜌 = 10 −4 to 0.4⁢ g⁡/cc. The calculation method uses the impact approximation, allowing the linewidth to be written in terms of electron-collision cross sections and an interference term. Compared to an otherwise identical calculation that uses Coulomb free wave functions, the AA method is found to modify both the cross sections and the resulting linewidth at sufficiently high density by introducing screening and pressure-ionized bound states. Screening lowers the cross sections at low energies and near electron excitation thresholds, while pressure-ionized bound states introduce resonances into the continuum. Thus, as the density increases, the relative linewidth between the AA and Coulomb calculations follows a general decrease because of screening, with sharp increases at various intervals due to pressure ionization. Finally, the AA results are also compared with a common approach to introduce screening through the interaction potential and reduced models that use the Bethe formula for the inelastic electron-collision cross sections.

electronic excitation & ionization↗
DOE OSTI2025

Quantum algorithm to simulate Lindblad master equations

We present a quantum algorithm for simulating a family of Markovian master equations that can be realized through a probabilistic application of unitary channels and state preparation. Our approach employs a second-order product formula for the Lindblad master equation, achieved by decomposing the dynamics into dissipative and Hamiltonian components and replacing the dissipative segments with randomly compiled, easily implementable elements. The sampling approach eliminates the need for ancillary qubits to simulate the dissipation process and reduces the gate complexity in terms of the number of jump operators. We provide a rigorous performance analysis of the algorithm. We also extend the algorithm to time-dependent Lindblad equations, generalize the family of Markovian master equations it can be applied to, and explore applications beyond the Markovian noise model. A new error bound, in terms of the diamond norm, for second-order product formulas for time-dependent Liouvillians is provided that might be of independent interest. Published by the American Physical Society 2025

Borras, Evan (ORCID:000900017709037X)↗
DOE OSTI2025

Advanced Method Optimization with Categorical and Constrained Continuous Parameters

Traditional approaches to analytical method optimization (e.g., univariate and “guess-and-check”) can be time-consuming, costly, and often fail to identify true optima within the parameter space. Previous work defined and implemented a generalized technique for method optimization for continuous method parameters, but a knowledge gap remains for the incorporation of categorical variables into these advanced method optimization schemes. This work presents and validates a generalized optimization approach that incorporates both continuous and categorical variables while also utilizing a multivariate, multiobjective optimization scheme with Karush–Kuhn–Tucker conditions to bound the optimization space to solutions within the physical limitations of the parameter space. Method optimization from a case study using GC–MS for the analysis of 11 analytical standards with objectives to minimize peak width and maximize peak height resulted in a 3 orders of magnitude improvement in the average peak height and a 2 orders of magnitude improvement in the average peak width compared to the least optimal (but reasonable) instrumental parameters utilized in this study. This approach to optimization allows for a customizable method optimization in which users can include both continuous and categorical variables to achieve objectives specific to their analytical goals. This approach significantly reduces the labor and cost associated with traditional method development approaches and can be applied in a variety of scientific fields across a range of laboratory techniques (e.g., instrument method development, sample preparation, and extraction techniques).

Amorphous materials↗
DOE OSTI2020

On the advantages of exploiting memory in Markov state models for biomolecular dynamics

Biomolecular dynamics play an important role in numerous biological processes. Markov State Models (MSMs) provide a powerful approach to study these dynamic processes by predicting long time scale dynamics based on many short molecular dynamics (MD) simulations. In an MSM, protein dynamics are modeled as a kinetic process consisting of a series of Markovian transitions between different conformational states at discrete time intervals (called “lag time”). To achieve this, a master equation must be constructed with a sufficiently long lag time to allow interstate transitions to become truly Markovian. This imposes a major challenge for MSM studies of proteins since the lag time is bound by the length of relatively short MD simulations available to estimate the frequency of transitions. Here, we show how one can employ the generalized master equation formalism to obtain an exact description of protein conformational dynamics both at short and long time scales without the time resolution restrictions imposed by the MSM lag time. Using a simple kinetic model, alanine dipeptide, and WW domain, we demonstrate that it is possible to construct these quasi-Markov State Models (qMSMs) using MD simulations that are 5–10 times shorter than those required by MSMs. These qMSMs only contain a handful of metastable states and, thus, can greatly facilitate the interpretation of mechanisms associated with protein dynamics. A qMSM opens the door to the study of conformational changes of complex biomolecules where a Markovian model with a few states is often difficult to construct due to the limited length of available MD simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Effective interactions between nuclear clusters

In this work, the effective interactions between two nuclear clusters, d + d, t + t, and α + α, are investigated within a cluster model using local nucleon-nucleon (NN) forces. It is shown that the interaction in the spin-aligned d + d system is repulsive for all intercluster distances, whereas the α + α and spin-aligned t + t systems are attractive at intermediate distances. The Pauli blocking between identical-nucleon pairs is responsible for the cluster-cluster repulsion and becomes dominant in the shallow binding limit. We demonstrate that two d clusters could be bound if the NN force has nonzero range and is strong enough to form a deeply bound d cluster, or if the NN force has both even-parity and odd-parity attraction. Effective dimer-dimer interactions for general quantum systems of two-component fermions are also discussed in heavy-light mass limit, where one component is much heavier than the other, and their relation to intercluster interactions in nuclear systems are discussed. Our findings provide a conceptual foundation for conclusions obtained numerically in the literature, that increasing the range or strength of the local part of the attractive nucleon-nucleon interaction results in a more attractive cluster-cluster interaction.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Nonequilibrium information entropy approach to ternary fission of actinides

Ternary fission of actinides probes the state of the nucleus at scission. Light clusters are produced in space and time very close to the scission point. Within the nonequilibrium statistical operator method, a generalized Gibbs distribution is constructed from the information given by the observed yields of isotopes. Using this relevant statistical operator, yields are calculated taking excited states and continuum correlations into account, in accordance with the virial expansion of the equation of state. Furthermore, clusters with mass number A≤10 are well described using the nonequilibrium generalizations of temperature and chemical potentials. Improving the virial expansion, in-medium effects may become of importance in determining the contribution of weakly bound states and continuum correlations to the intrinsic partition function. Yields of larger clusters, which fail to reach this quasiequilibrium form of the relevant distribution, are described by nucleation kinetics, and a saddle-to-scission relaxation time of about 7000 fm/c is inferred. Light-charged particle emission, described by reaction kinetics and virial expansions, may therefore be regarded as a very important tool to probe the nonequilibrium time evolution of actinide nuclei during fission.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Comparative critical mass calculations for NNL and ENDF/B-VIII.0 - Zirconium hydride thermal neutron scattering laws

Zirconium hydride (ZrH{sub x}) is a moderator material for TRIGA reactors and historical space reactor systems, such as SNAP-10A. Thermal neutron scattering laws (TSL) for two phases of this material, δ and ε, have been previously evaluated by Naval Nuclear Laboratory (NNL) and submitted to the National Nuclear Data Center (NNDC) for inclusion in the US national ENDF/B-VIII.1 nuclear data library. In contrast to the current ENDF/B-VIII.0 TSL evaluations, which consider only a single phase, the new evaluations are derived from separate ab initio calculations for both phases and include coherent elastic effects of the zirconium sublattice. To estimate the impact of these changes to the TSL evaluation of this material, comparative critical mass calculations were performed with MC21 for homogenous mixtures of high-enriched uranium (HEU) and ZrH{sub x} in bare and water reflected sphere configurations. These calculations yield an impact on the estimated critical mass as a function of {sup 235}U loading density with maximum differences as large as 1% - 5% for over-moderated thermal spectrum systems. Consequently, the NNL TSL evaluations are anticipated to have a small impact on criticality calculations of thermal reactor systems regardless of the material phase. Nevertheless, characteristic differences exist in the predicted thermal spectra as function of energy for the two sets of TSL evaluations, which are attributed to difference in the underlying phonon density of states of hydrogen bound in ZrH{sub x}. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

MEASUREMENT OF THE GENERALIZED POLARIZABILITIES OF THE PROTON IN VIRTUAL COMPTON SCATTERING

Understanding how the visible matter in the universe arises from its elementary quark and gluon constituents is a central question for science. The visible world is founded on the proton, the only composite building block of matter that is stable in nature. Consequently, understanding the formation of matter relies on explaining the dynamics and the properties of the proton?s bound state. A fundamental property of the proton involves the system?s response to an external electromagnetic (EM) field. It is characterized by the EM polarizabilities that describe how easily the charge and magnetization distributions inside the system are distorted by the EM field. When the polarizabilities are generalized to finite momentum transfer, their Fourier transform can map out the spatial distribution of the polarization densities in a proton subject to an EM field. This thesis focuses on the measurement of the proton generalized polarizabilities (GPs) at low four-momentum transfer in experimental Hall C at the Thomas Jefferson National Accelerator Facility (TJNAF). Among the six independent GPs, we will focus on the electric (aE1) and the magnetic (bM1) scalar GPs. The GPs can be accessed through measurements of the Virtual Compton Scattering reaction, by replacing the incoming real photon of the Compton scattering process with a space-like virtual photon. The outgoing real photon provides the EM perturbation to the system. In addition, the Dispersion Relation Formalism is used for generalized polarizability extraction. In this work, the two scalar GPs measured with unprecedented precision, and the measurements help explore a momentum transfer region where an anomalous enhancement of the electric GP that contradicts the predictions of nuclear theory has been observed.

Li, Ruonan↗
DOE OSTI2021

Island for gravitationally prepared state and pseudo entanglement wedge

We consider spacetime initiated by a finite-sized initial boundary as a generalization of the Hartle-Hawking no-boundary state. We study entanglement entropy of matter state prepared by such spacetime. We find that the entanglement entropy for large subregion is given either by the initial state entanglement or the entanglement island, preventing the entropy to grow arbitrarily large. Consequently, the entanglement entropy is always bounded from above by the boundary area of the island, leading to an entropy bound in terms of the island. The island I is located in the analytically continued spacetime, either at the bra or the ket part of the spacetime in Schwinger-Keldysh formalism. The entanglement entropy is given by an average of complex pseudo generalized entropy for each entanglement island. We find a necessary condition of the initial state to be consistent with the strong sub-additivity, which requires that any probe degrees of freedom are thermally entangled with the rest of the system. We then find a large parameter region where the spacetime with finite-sized initial boundary, which does not have the factorization puzzle at leading order, dominates over the Hartle-Hawking no-boundary state or the bra ket wormhole. Due to the absence of a moment of time reflection symmetry, the island in our setup is a generalization of the entanglement wedge, called pseudo entanglement wedge. In pseudo entanglement wedge reconstruction, we consider reconstructing the bulk matter transition matrix on A ∪ I, from a fine-grained state on A. The bulk transition matrix is given by a thermofield double state with a projection by the initial state. We also provide an AdS/BCFT model by considering EOW branes with corners. We also find the exponential hardness of such reconstruction task using a generalization of Python’s lunch conjecture to pseudo generalized entropy.

2D gravity↗
DOE OSTI2022

On the Jet–Ejecta Interaction in 3D GRMHD Simulations of a Binary Neutron Star Merger Aftermath

Short γ-ray burst (sGRB) jets form in the aftermath of a neutron star merger, drill through disk winds and dynamical ejecta, and extend over four to five orders of magnitude in distance before breaking out of the ejecta. We present the first 3D general-relativistic magnetohydrodynamic sGRB simulations to span this enormous scale separation. They feature three possible outcomes: jet+cocoon, cocoon, and neither. Typical sGRB jets break out of the dynamical ejecta if (i) the bound ejecta's isotropic equivalent mass along the pole at the time of the BH formation is ≲10 -4 M ⊙ , setting a limit on the delay time between the merger and BH formation, otherwise, the jets perish inside the ejecta and leave the jet-inflated cocoon to power a low-luminosity sGRB; (ii) the postmerger remnant disk contains a strong large-scale vertical magnetic field, ≳1015 G; and (iii) if the jets are weak (≲10 50 erg), the ejecta's isotropic equivalent mass along the pole must be small (≲10 -2 M ⊙ ). Generally, the jet structure is shaped by the early interaction with disk winds rather than the dynamical ejecta. As long as our jets break out of the ejecta, they retain a significant magnetization (≲1), suggesting that magnetic reconnection is a fundamental property of sGRB emission. The angular structure of the outflow isotropic equivalent energy after breakout consistently features a flat core followed by a steep power-law distribution (slope ≳3), similar to hydrodynamic jets. In the cocoon-only outcome, the dynamical ejecta broadens the outflow angular distribution and flattens it (slope ~1.5).

Jets↗
DOE OSTI2021

Parallel transport dynamics for mixed quantum states with applications to time-dependent density functional theory

Direct simulation of the von Neumann dynamics for a general (pure or mixed) quantum state can often be expensive. One prominent example is the real-time time-dependent density functional theory (rt-TDDFT), a widely used framework for the first principle description of many-electron dynamics in chemical and materials systems. Practical rt-TDDFT calculations often avoid the direct simulation of the von Neumann equation, and solve instead a set of Schrödinger equations, of which the dynamics is equivalent to that of the von Neumann equation. However, the time step size employed by the Schrödinger dynamics is often much smaller. Here, in order to improve the time step size and the overall efficiency of the simulation, we generalize a recent work of the parallel transport (PT) dynamics for simulating pure states [An, Lin, Multiscale Model. Simul. 18, 612, 2020] to general quantum states. The PT dynamics provides the optimal gauge choice, and can employ a time step size comparable to that of the von Neumann dynamics. Going beyond the linear and near adiabatic regime in previous studies, we find that the error of the PT dynamics can be bounded by certain commutators between Hamiltonians, density matrices, and their derived quantities. Such a commutator structure is not present in the Schrödinger dynamics. We demonstrate that the parallel transport-implicit midpoint (PT-IM) method is a suitable method for simulating the PT dynamics, especially when the spectral radius of the Hamiltonian is large. The commutator structure of the error bound, and numerical results for model rt-TDDFT calculations in both linear and nonlinear regimes, confirm the advantage of the PT dynamics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Reactivity descriptors in acid catalysis: acid strength, proton affinity and host–guest interactions

Brønsted acids mediate chemical transformations via proton transfer to bound species and interactions between the conjugate anion and bound cationic intermediates and transition states that are also stabilized by van der Waals forces within voids of molecular dimensions in inorganic hosts. This Feature Article describes the relevant descriptors of reactivity in terms of the properties of acids and molecules that determine their ability to donate and accept protons and to reorganize their respective charges to optimize their interactions at bound states. The deprotonation energy (DPE) of the acids and the protonation energy (Eprot) of the gaseous analogs of bound intermediates and transition states reflect their respective properties as species present at non-interacting distances. These properties accurately describe the reactivity of acids of a given type, such as polyoxometalates (POM) with a given type of addenda atom but different central atoms and heterosilicates, for different families of reactions. They do not fully capture, however, differences among acid types (e.g., Mo and W POM, heterosilicates, mineral acids) for diverse types of chemical transformations (e.g., elimination, isomerization, dimerization, condensation). The incompleteness of such descriptors reflects their inability to describe how protonated molecular species and conjugate anions restructure their respective charges when present as a binding pair at interacting distances. Such interaction energies represent electrostatic forces that depend on charge distributions in the cations and anions and the ability to reorganize the distributions to maximize the interactions. In the case of deprotonation, the electrostatic and charge reorganization components of DPE for various acids solely reflect the ability of the conjugate anion to accept and distribute the negative charge, a characteristic unique of each type of solid acid and specifically of the composition of its extended conjugate anion framework. The energy required to accept and rearrange the positive charge in bound intermediates and transition states reflects, in turn, their respective ability to recover the ionic and covalent components of DPE, the energy required to detach proton from conjugate anions. The DPE components and the recovery fractions together lead to a modified DPE, which captures only the part of DPE that remains unrecovered by the ion-pair interactions at bound intermediates and transition states, as the unifying descriptor for broad families of acids and reactions. The electrostatic and charge reorganization energies involved in these general descriptors are placed in historical context by assessing their connections to the heuristics of hard–soft acid–base displacements. Further development of these concepts requires benchmarking and extension of electrostatic and reorganization components of energies for a more diverse set of reaction types and acid families and advancement of methods for more efficient calculations of electrostatic interactions. Reactivity descriptors must also account for dispersive interactions between host cavities and guest molecules, requiring a framework analogous to the one described here for ion-pair interactions; these dispersive interactions depend on the fit between their shapes and sizes as well as their ‘‘structural stiffness’’ that determines the ability to modify the shapes of molecules and voids to minimize free energy. Entropy considerations and estimates of their dependence on properties of catalysts and molecules are also required for accurately determining Gibbs free energies that ultimately determine reaction rates.

Deshlahra, Prashant↗
DOE OSTI2021

Biasing topological charge injection in topological matter

Here we explore the interplay between topologies in the momentum and real spaces to formulate a thermodynamic description of nonequilibrium injection of topological charges under external bias. We show that the edge modes engendered by the momentum-space topology can play a functional role of connecting the external reservoirs to the bulk transport of topological charges in the real space. We illustrate our general results with two examples: the spin-torque injection of skyrmions in an electrically biased integer quantum Hall system, and the vortex injection in a topological $p + ip$ superconductor coupled to heat reservoirs. Based on the universal fractional entropy of the Majorana zero modes bound to the vortices, their controllable injection proposed in this work could provide a route for creating and manipulating Majorana fermions.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Empirical performance bounds for quantum approximate optimization

The quantum approximate optimization algorithm (QAOA) has been put forth as a method for near-term quantum computers to solve optimization problems. However, assessments of QAOA performance have mostly focused on small structured problem instances while performance on more general instances is less clear. Here, we numerically simulate QAOA pure state dynamics for every instance of MaxCut on non-isomorphic unweighted graphs with nine or fewer vertices with depth parameters p ≤ 3. We find the approximation ratios and optimized circuit parameters concentrate across graphs of a given size and empirically show increases in concentration as graph size increases. The parameter concentration leads to two median-angle heuristics that overcome difficulties in QAOA parameter optimization and obtain mean approximation ratios within 3% and 0.2% of the optimal. We also analyze the probability to measure an optimal solution and find increasing variations between graphs as depth increases, in stark contrast to the approximation ratios which concentrate as depth increases. Furthermore, the resulting benchmark data set gives empirical bounds for on-going experimental realizations and lays groundwork for theoretical extensions to greater problem sizes and depths where QAOA may prove important for practically relevant problems.

79 ASTRONOMY AND ASTROPHYSICS↗