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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 1,189 records · Page 66
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

A Strategy for NACS investment in Machine Learning

The Nuclear and Chemical Sciences (NACS) Division furnishes the expertise in the scientific areas of chemical, nuclear and isotopic sciences that are foundational in the Laboratory’s national security missions. This expertise is maintained and advanced through identification, development and application of state-of-the-art theoretical, computational and experimental methods and tools. Recent developments in artificial intelligence and machine learning (AI/ML) techniques enabled by advances in computing capabilities and widespread availability of powerful software implementations have made use of these techniques ubiquitous across both science and industry. While the scope of AI/ML applications is incredibly large and evolves very rapidly, the topics most relevant to NACS missions fall into the general category of detecting, categorizing or identifying features in large, complex datasets using either supervised or unsupervised learning. This covers both basic scientific data analysis and the development of efficient surrogate models of real-life technological systems, experimental detectors, or theoretical models. To remain at the forefront of its core scientific disciplines, NACS must both cultivate ML expertise as well as continuously explore applying this expertise to new problems or utilizing new methods. This document identifies the key areas where this support is critical and provides a strategy for investing in them.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2026

Modeling the Cosmological Lyman-𝛼 Forest at the Field Level

The distribution of absorption lines in the spectra of distant quasars, called the Lyman-𝛼 (Ly-𝛼) forest, is a unique probe of cosmology and the intergalactic medium at high redshifts and small scales. The statistical power of ongoing redshift surveys demands precise theoretical tools to model the Ly-𝛼 forest. We address this challenge by developing an analytic, perturbative forward model to predict the Ly-𝛼 forest at the field level for a given set of cosmological initial conditions. Our model shows a remarkable performance when compared with the Sherwood hydrodynamic simulations: it reproduces the Ly-𝛼 forest flux power spectrum, its cross-correlation with dark matter halos, and the one-point probability distribution function of both fields at the percent level down to scales of a few Mpc. Our work provides crucial tools that bridge analytic modeling on large scales with simulations on small scales, enabling field-level inference from Ly-𝛼 forest data and simulation-based priors for cosmological analyses. Furthermore, this is especially timely for realizing the full scientific potential of the Ly-𝛼 forest measurements by the dark energy spectroscopic instrument.

Cosmological parameters↗
DOE OSTI2026

ReMU: regional minimal updating for model-based derivative-free optimization

Derivative-free optimization (DFO) problems are optimization problems where derivative information is unavailable or extremely difficult to obtain. Model-based DFO solvers have been applied extensively in scientific computing. Powell's NEWUOA (2004) [Powell, The NEWUOA software for unconstrained optimization without derivatives, in Large-Scale Nonlinear Optimization, Nonconvex Optimization and its Applications Vol. 83, G. Di Pillo and M. Roma, eds., Springer, 2006, pp. 255–297] and Wild's POUNDerS (2014) [Wild, Solving derivative-free nonlinear least squares problems with POUNDERS, in Advances and Trends in Optimization with Engineering Applications, T. Terlaky, M.F. Anjos, and S. Ahmed, eds., SIAM, 2017, pp. 529–540] explore the numerical power of the minimal norm Hessian (MNH) model for DFO and contributed to the open discussion on building better models with fewer data to achieve faster numerical convergence. Another decade later, we propose the regional minimal updating (ReMU) models, and extend the previous models into a broader class, including the H 2 norm models [Xie and Yuan, Least H 2 norm updating of quadratic interpolation models for derivative-free trust-region algorithms, IMA J. Numer. Anal. 46 (2025), pp. 21–50]. This paper shows motivation behind ReMU models, computational details, theoretical and numerical results on particular extreme points and the barycentre of ReMU's weight coefficient region, and the associated KKT matrix error and distance. Novel metrics, such as the truncated Newton step error, are proposed to numerically understand the new models' properties. A new algorithmic strategy, based on iteratively adjusting the ReMU model type, is also proposed, and shows numerical advantages by combining and switching between the barycentric model and the classic least Frobenius norm model in an online fashion.

derivative-free trust-region methods↗
DOE OSTI2025

Lifting Triplet Degeneracy Through Organic‐Cation Driven Structural Perturbation to Modulate Luminescence of Sb 3+ ‐Doped Double Perovskite

The spin-orbit coupling (SOC) and the Jahn-Teller effect (JTE) alter the orbital degeneracy in materials, leading to unique optical, electronic, and magnetic properties essential in spintronics, quantum computing, and light-emitting diodes (LEDs). Here, the study employs luminescent p-xylylenediammonium (PXA) instead of Cs+ in Cs2NaInCl6 to yield 2D Sb3+-doped (PXA)2NaInCl8 double perovskite and demonstrates a non-degenerate triplet state resulting from enhanced JTE in the strong SOC regime, featuring distinct emission centers. Consequently, a broadband emission from both PXA and [SbCl6]3− spans the entire spectrum (350–750 nm), representing a rare single-source multi-emissive 2D perovskite. With in-depth comparative structural, temperature-dependent photo-physical, and theoretical studies, it is elucidated that the synergistic effect of SOC and JTE on the Eg and T2g lattice modes modulate the electronic structure of [SbCl6]3− by splitting the doubly degenerate E levels of 3 T$^{*}_{1u}$ into non-degenerate states. The physical model, supported by theoretical studies, explains the energy level splitting required to realize two kinds of radiative minima in the relaxed excited state.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Multiscale Ecosystem for solving Maxwell-Schrodinger equations of open quantum systems (OpenMS)

Light-matter interactions play an important role in many branches of physics, chemistry, energy, and materials science. In the strong coupling regime, light-matter interactions are able to tune the materials properties via the formation of new quasiparticles, such as plasmons and polaritons. However, theoretical and numerical modeling of the light-matter interaction-mediated processes remain a big challenge because light-matter interactions are fundamentally multiscale and multiphysics problems involving multiple interactions between electrons, nuclei, and photons at different time/length scales. In the current community, light-matter interactions were treated at different levels of theoretical complexity in quantum chemistry and quantum optics. In quantum optics or quantum photonics, the matter is usually simplified as a few-level system, and the light is treated quantum-mechanically. On the other hand, quantum chemistry explores first-principles methods, including both single-particle and many-body-based techniques, to describe the electronic properties of matter in detail. However, light is usually prescribed as a classical electromagnetic field, and the light-matter interaction is taken into account as an external potential via classical approximations. This software is designed to fill current modeling shortcomings by delivering a first-ever scalable multiscale platform for simulating light-matter interactions in realistic electromagnetic environments. The software solves Maxwell and Schrodinger equations self-consistent on the heterogeneous platforms. It implements HF/DFT, TDDFT, and coupled-cluster counterparts for light-matter interactions and adopts modular programming to offload massively parallel algorithms on a large number of CPU/GPUs.

Zhang, Yu↗
DOE OSTI2023

Modeling noise in global Mølmer-Sørensen interactions applied to quantum approximate optimization

Many-qubit Mølmer-Sørensen (MS) interactions applied to trapped ions offer unique capabilities for quantum information processing, with applications including quantum simulation and the quantum approximate optimization algorithm (QAOA). Here, we develop a physical model to describe many-qubit MS interactions under four sources of experimental noise: vibrational mode frequency fluctuations, laser power fluctuations, thermal initial vibrational states, and state preparation and measurement errors. The model parametrizes these errors from simple experimental measurements, without free parameters. Herein, we validate the model in comparison with experiments that implement sequences of MS interactions on two 171 Yb + ions. The model shows reasonable agreement after several MS interactions as quantified by the reduced chi-squared statistic $χ^{2}_{red}$≈2. As an application we examine MaxCut QAOA experiments on three and six ions. The experimental performance is quantified by approximation ratios that are 91% and 83% of the optimal theoretical values. Our model predicts $0.93^{+0.03}_{-0.02}$ and $0.95^{+0.04}_{-0.03}$, respectively, with disagreement in the latter value attributable to secondary noise sources beyond those considered in our analysis. With realistic experimental improvements to reduce measurement error and radial trap frequency variations, the model achieves approximation ratios that are 99% of the optimal. Incorporating these improvements into future experiments is expected to reveal new aspects of noise for future modeling and experimental improvements.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Interplay of the Spin Density Wave and a Possible Fulde-Ferrell-Larkin-Ovchinnikov State in CeCoIn 5 in Rotating Magnetic Field

The d-wave superconductor CeCoIn 5 has been proposed as a strong candidate for supporting the Fulde-Ferrell-Larkin-Ovchinnikov (FFLO) state near the low-temperature boundary of its upper critical field. Neutron diffraction, however, finds spin-density-wave (SDW) order in this part of the phase diagram for field in the a-b plane, and evidence for the SDW disappears as the applied field is rotated toward the tetragonal c axis. It is important to understand the interplay between the SDW and a possible FFLO state in CeCoIn 5 , as the mere existence of an SDW does not necessarily exclude an FFLO state. In this work, based on a model constructed on the basis of available experiments, we show that an FFLO state competes with an SDW phase. The SDW state in CeCoIn 5 is stabilized when the field is directed close to the a-b plane. When the field is rotated toward the c axis, the FFLO state emerges, and the SDW phase disappears. In the FFLO state, the nodal planes with extra quasiparticles (where the superconducting order parameter is zero) are perpendicular to the field, and in the SDW phase, the quasiparticle density of states is reduced. We test this model prediction by measuring heat transported by normal quasiparticles in the superconducting state. As a function of field, we observe a reduction of thermal conductivity for field close to the a-b plane and an enhancement of thermal conductivity when field is close to the c axis, consistent with theoretical expectations. Our modeling and experiments, therefore, indicate the existence of the FFLO state when field is parallel to the c axis.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Machine learning approach for vibronically renormalized electronic band structures

Here, we present a machine learning (ML) method for efficient computation of vibrational thermal expectation values of physical properties from first principles. Our approach is based on the nonperturbative frozen phonon formulation in which stochastic Monte Carlo algorithm is employed to sample configurations of nuclei in a supercell at finite temperatures based on a first-principles phonon model. A deep-learning neural network is trained to accurately predict physical properties associated with sampled phonon configurations, thus bypassing the time-consuming ab initio calculations. To incorporate the point-group symmetry of the electronic system into the ML model, group-theoretical methods are used to develop a symmetry-invariant descriptor for phonon configurations in the supercell. We apply our ML approach to compute the temperature dependent electronic energy gap of silicon based on density functional theory (DFT). We show that, with less than a hundred DFT calculations for training the neural network model, an order of magnitude larger number of sampling can be achieved for the computation of the vibrational thermal expectation values. Our work highlights the promising potential of ML techniques for finite temperature first-principles electronic structure methods.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Air Blast Mesh Sensitivity and Pressure Mapping Study

Nose cone structural and aerodynamic characteristics are essential for intelligent design of aircraft, spacecraft, and ballistic systems. Finite element analysis can be used to help understand the structural integrity and flight characteristics of different nose cones. A mesh sensitivity study was undertaken for a particular nose cone geometry that was used in tests at LANL facilities in order to confirm the integrity of the meshed geometry. A simple cone that best matched closed-form theoretical solutions was modeled, and received good correlation to the theory. Complexity was then added back to the nose cone. Parameters applied to the simple cone were then implemented in the nose cone geometry giving assurance of accuracy after the geometry was changed. Nose cone results averaged 6.3% error for radial displacement when compared with the theoretical. Hoop stress averaged 6.0% error and meridional stress averaged 5.7% error at the finest mesh level. Meshes showed signs of convergence when compared to all three theoretical solutions. Finally, pressure time-history data from LANL computational fluid dynamics simulations was applied to the surface of the final nose cone geometry. The pressure data was interpolated from pressure gauge locations onto nearby meshed elements, which allowed for FEA software to run simulations on the cone with the pressure data as a loading condition. The pressure mapping resulted in the ability to understand the nose cone’s rigid body motion that in turn can inform design of future nose cones.

42 ENGINEERING↗
DOE OSTI2023

A Three-Dimensional, Thermodynamically and Variationally Consistent, Fully Coupled, Electro-Chemo-Thermo-Mechanical Model of Solid-State Batteries

Here we present a theoretical framework for high fidelity modeling of three-dimensional electro-chemo-thermo-mechanical coupled systems such as solid-state batteries. The framework provides a useful means of utilizing molecular level information to predict the overall performance of the system at the continuum level. The central statement of the theoretical framework is a thermodynamically consistent inf-sup problem. The total potential of the coupled system consists of the Helmholtz free energy, the electrical kinetic potential, the chemical potential, the Fourier potential, the chemical reaction potential, and the external power expenditure. All governing equations derive from variational principles. We also show that the resulting initial-boundary-value problem (IBVP) is consistent with existing, widely adopted equations for modeling batteries. Moreover, the IBVP can be naturally discretized using the (variational) finite element method to simulate practical solid-state batteries with arbitrary geometries. Several examples illustrate multiphysics coupling between pairs of the physical field equations, culminating in a comprehensive three-dimensional model of charge-discharge in a solid state battery.

25 ENERGY STORAGE↗
DOE OSTI2022

Prediction of correlation energies using variational subspace valence bond

In the variational subspace valence bond (VSVB) [G. D. Fletcher, J. Chem. Phys. 142, 134112 (2015)] method, the electronic orbitals comprising the wave function correspond to chemically meaningful objects, such as bonds, lone pairs, atomic cores, and so on. Selected regions of a molecule (for example, a single chemical bond, as opposed to all the bonds) can be modeled with different levels of basis set and possible methods for modeling correlation from the other regions. The interactions between the components of a molecule (say, a bond and a neighboring orbital) can then be studied in detail for their impact on a chemical phenomenon while avoiding the expense of necessarily applying the higher levels and methods to the entire molecule. Here, this work presents the theoretical basis for modeling correlation effects between specific electron pairs by incorporating terms in the inter-electronic coordinates (“r 12 ”) into VSVB. The approach is validated with calculations on small systems using single-reference wave functions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Ab initio methods for polariton chemistry

Polariton chemistry exploits the strong interaction between quantized excitations in molecules and quantized photon states in optical cavities to affect chemical reactivity. Molecular polaritons have been experimentally realized by the coupling of electronic, vibrational, and rovibrational transitions to photon modes, which has spurred a tremendous theoretical effort to model and explain how polariton formation can influence chemistry. This tutorial review focuses on computational approaches for the electronic strong coupling problem through the combination of familiar techniques from ab initio electronic structure theory and cavity quantum electrodynamics, toward the goal of supplying predictive theories for polariton chemistry. Our aim is to emphasize the relevant theoretical details with enough clarity for newcomers to the field to follow, and to present simple and practical code examples to catalyze further development work.

Chemistry↗
DOE OSTI2021

On the Rate Constant for NH 2 +HO 2 and Third-Body Collision Efficiencies for NH 2 +H(+M) and NH 2 +NH 2 (+M)

In low-temperature flash photolysis of NH 3 /O 2 /N 2 mixtures, the NH 2 consumption rate and the product distribution is controlled by the reactions NH 2 + HO 2 → products (R1), NH 2 + H (+M) → NH 3 (+M) (R2), and NH 2 + NH 2 (+M) → N 2 H 4 (+M) (R3). In the present work, published flash photolysis experiments by, among others, Cheskis and co-workers, are re-interpreted using recent direct measurements of NH 2 + H (+N 2 ) and NH 2 + NH 2 (+N 2 ) from Altinay and Macdonald. To facilitate analysis of the FP data, relative third-body collision efficiencies compared to N 2 for R2 and R3 were calculated for O 2 and NH 3 as well as for other selected molecules. We report results were in good agreement with the limited experimental data. Based on reported NH 2 decay rates in flash photolysis of NH 3 /O 2 /N 2 , a rate constant for NH 2 + HO 2 → NH 3 + O 2 (R1a) of $k_{1\text{a}}$ = 1.5(±0.5) × 10 14 cm 3 mol –1 s –1 at 295 K was derived. This value is higher than earlier determinations based on the FP results but in good agreement with recent theoretical work. Kinetic modeling of reported N 2 O yields indicates that NH 2 + HO 2 → H 2 NO + O (R1c) is competing with R1a, but perturbation experiments with addition of CH4 indicate that it is not a dominating channel. Measured HNO profiles indicate that this component is formed directly by NH 2 + HO 2 → HNO + H 2 O (R1b), but theoretical work indicates that R1b is only a minor channel. Based on this analysis, we estimate $k_{1\text{c}}$ = 2.5 × 10 13 cm 3 mol –1 s –1 and $k_{1\text{b}}$ = 2.5 × 10 12 cm 3 mol –1 s –1 at 295 K, with significant uncertainty margins.

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

Status of Lattice QCD Determination of Nucleon Form Factors and Their Relevance for the Few-GeV Neutrino Program

Calculations of neutrino–nucleus cross sections begin with the neutrino–nucleon interaction, making the latter critically important to flagship neutrino oscillation experiments despite limited measurements with poor statistics. Alternatively, lattice quantum chromodynamics (LQCD) can be used to determine these interactions from the Standard Model with quantifiable theoretical uncertainties. Recent LQCD results of g A are in excellent agreement with data, and results for the (quasi-)elastic nucleon form factors with full uncertainty budgets are expected within a few years. We review the status of the field and LQCD results for the nucleon axial form factor, F A ( Q 2 ), a major source of uncertainty in modeling sub-GeV neutrino–nucleon interactions. Results from different LQCD calculations are consistent but collectively disagree with existing models, with potential implications for current and future neutrino oscillation experiments. We describe a road map to solidify confidence in the LQCD results and discuss future calculations of more complicated processes, which are important to few-GeV neutrino oscillation experiments.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Long range frequency chirping of Alfvén eigenmodes

In this work, a theoretical framework has been developed for an NBI scenario to model the hard non-linear evolution of global Alfvén eigenmodes (GAEs) where the adiabatic motion of phase-space structures (holes and clumps), associated with frequency chirping, occurs in generalized phase-space of slowing down energetic particles. The radial profile of the GAE is expanded using finite elements, which allows an update of the mode structure as the mode frequency chirps. Constants of motion are introduced to track the dynamics of energetic particles during frequency chirping by implementing proper action-angle variables and canonical transformations which reduce the dynamics essentially to 1D. Consequently, we specify whether the particles are drifting inward/outward as the frequency deviates from the initial MHD eigenfrequency. Using the principle of least action, we have derived the non-linear equation describing the evolution of the radial profile by varying the total Lagrangian of the system with respect to the weights of the finite elements. For the choice of parameters in this work, it is shown that the peak of the radial profile is shifted and also broadens due to frequency chirping. The time rate of frequency change is also calculated using the energy balance and we show that the adiabatic condition remains valid once it is satisfied. This model clearly illustrates the theoretical treatment to study the long-range adiabatic frequency sweeping events observed for Alfvén gap modes in real experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Exotic Higgs Decays

Exotic decays of the Standard Model (SM)-like Higgs boson into beyond-the-SM particles are predicted in a wide range of well-motivated theories. The enormous samples of Higgs bosons that have been and will be produced at the Large Hadron Collider thus constitute one of the key discovery opportunities at that facility, particularly in the upcoming high-statistics, high-luminosity run. Here we review recent theoretical work on models that predict or accommodate exotic Higgs decays, survey the status of current experimental searches, and look forward to future capabilities at dedicated Higgs factories and beyond.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗