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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 1,369 records · Page 76
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Topology induced crossover between Langevin, subdiffusion, and Brownian diffusion regimes in supercooled water

Despite extensive studies of supercooled water, it remains challenging to understand its peculiar dynamic anomalous properties. In this work, we integrated full atomistic simulations of supercooled water over the temperature range of room temperature to 200 K using a quantum-mechanics-based polarizable force field with the dressed dynamics method that couples fast collision events and slow reorganization dynamics of hydrogen-bond networks. Our analysis unveils the salient multiscale features in the transient relaxation dynamics of supercooled water. A classical Langevin behavior dominates at fast timescales, while long-time relaxations unveil two different activation barriers in two temperature regions: below and above 230 K. The modulation of the entropy spectrum by temperature is elucidated in terms of a three-state model underlined by the complexity of the water dynamics associated with a topological transition of a strong hydrogen-bond network. This state-dependent network topology is quantitatively characterized by power-law exponents of inverse network connectivity from 200 to 298 K. Finally, this work provides valuable guidance for further studies on the transient relaxation dynamics of supercooled water.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Revealing short- and long-range Li-ion diffusion in Li 2 MnO 3 from finite-temperature dynamical mean field theory

Li 2 MnO 3 is a key component of Li-excess layered cathodes of the form (1 − x), LiMO 2 + x, Li 2 MnO 3 (M = Mn, Ni, Co, …), yet its role in setting Li-ion transport limitations remains under debate. Here, in this study, we combine DFT+U, finite-temperature DFT+DMFT with a continuous-time quantum Monte Carlo impurity solver, and nudged-elastic-band (NEB) calculations to study Li + migration in paramagnetic Li 2 MnO 3 in the presence of a single Li vacancy. Evaluating DMFT total energies along the DFT+U NEB geometries reveals that dynamical correlations strongly renormalize the lowest-barrier processes, reducing the activation energies to E a = 0.18 eV for the shortest-range hop and E a = 0.50 eV for the next-lowest (transport-controlling) step. The 0.18 eV barrier quantitatively reproduces the short-range activation energy from µ+SR, while the 0.50 eV barrier is consistent with the long-range transport scale extracted from ac-impedance measurements. This single-vacancy, paramagnetic DMFT description thus provides a unified interpretation of local and macroscopic probes without invoking clustered vacancy configurations or strong extrinsic disorder, consistent with nearly stoichiometric Li 2 MnO 3 powders. More broadly, our results highlight finite-temperature dynamical correlations as an essential ingredient for predicting ionic migration energetics in correlated oxide electrodes.

Lee, Alex Taekyung [University of Illinois, Chicag↗
DOE OSTI2020

QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo

We review recent advances in the capabilities of the open source ab initio Quantum Monte Carlo (QMC) package QMCPACK and the workflow tool Nexus used for greater efficiency and reproducibility. The auxiliary field QMC (AFQMC) implementation has been greatly expanded to include k-point symmetries, tensor-hypercontraction, and accelerated graphical processing unit (GPU) support. These scaling and memory reductions greatly increase the number of orbitals that can practically be included in AFQMC calculations, increasing the accuracy. Advances in real space methods include techniques for accurate computation of bandgaps and for systematically improving the nodal surface of ground state wavefunctions. Results of these calculations can be used to validate application of more approximate electronic structure methods, including GW and density functional based techniques. To provide an improved foundation for these calculations, we utilize a new set of correlation-consistent effective core potentials (pseudopotentials) that are more accurate than previous sets; these can also be applied in quantum-chemical and other many-body applications, not only QMC. These advances increase the efficiency, accuracy, and range of properties that can be studied in both molecules and materials with QMC and QMCPACK.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Magnetic-field generation and its effect on ablative Rayleigh–Taylor instability in diffusive ablation fronts

The effects of self-generated magnetic fields on the ablative Rayleigh–Taylor (RT) instability are investigated in the linear regime. The main governing parameters are the Froude number (Fr), which stands for the ratio between ablative convection and acceleration of the target, and the Mach number at the ablation front (Ma), assumed to be small (isobaricity). During the development of the RT instability, magnetic fields are generated due to misalignment between pressure and density gradients (Biermann-battery effect). They accumulate at the section of the ablation front where the Nernst and the plasma velocities cancel each other. The magnetic field modifies the dynamics of the instability through the Righi–Leduc term, which acts as a heat source in the energy equation. It is found that the B fields affect perturbations with short wavelengths up to the most unstable wave in the spectrum. Here, the B field plays a destabilizing role for moderate Froude numbers and becomes stabilizing for large Froude numbers. For plastic ablators, the Fr threshold is found to be Fr = 5.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Implications of a two-fluid heat diffusion model for RF condensation effects in magnetic islands

Theoretical calculations have predicted an “RF condensation” effect through which the temperature perturbation and current drive may be nonlinearly enhanced in electron cyclotron (EC) heated magnetic islands. Previously, two-fluid effects had been neglected in the OCCAMI code used to model RF condensation. For realistic experimental conditions, we show that two-fluid effects in an EC heated plasma may have a major impact on RF condensation. Less collisional plasmas, where electron and ion temperatures are decoupled, exhibit an enhanced linear temperature perturbation in the island, and an even stronger nonlinear enhancement of the perturbed temperature. This can occur even when nonlinear effects are small in the single-fluid limit. We also calculate corresponding hysteresis effects. Finally, we demonstrate that other physical effects, including the rotation of the magnetic island and the Gaussian spread of the beam from a gyrotron, can significantly decrease the predicted observable RF condensation effect.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Nonlinear Elimination Applied to Radiation Diffusion

We apply a nonlinearly preconditioned, quasi-Newton framework to accelerate the numerical solution of the thermal radiative transfer (TRT) equations. This framework was inspired by the unpublished method that has existed for years in Teton, Lawrence Livermore National Laboratory’s deterministic TRT code. In this paper, we cast this iteration scheme within a formal nonlinear preconditioning framework and compare its performance against other iteration schemes in the framework. With proper choices of iteration controls for the various levels of the solver, we can recover the standard linearized one-step method, a full nonlinear Newton scheme, as well as the method in Teton. In brief, the nonlinear preconditioning TRT scheme formally eliminates the material temperature equation from the nonlinear system in a nonlinear analog of a Schur complement. This nonlinear elimination step involves solving a decoupled nonlinear equation for each spatial degree of freedom and is therefore inexpensive. By applying a quasi-Newton iteration scheme on the new system, we obtain a three-level iteration scheme that is at least as efficient as commonly used TRT schemes. The new method allows full convergence to the nonlinear backward Euler time-discretized system, increasing accuracy and robustness, while using a similar number of linear iterations as the more common linearized one-step methods Eq. (4).

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

Probing Diffuse Polymer Brush Interfaces Using Resonant Soft X-ray Scattering

The success of a neutron or x-ray scattering experiment relies on sufficient signal from the system being studied. The intensity of scattered radiation depends on instrument resolution, the structure of the scattering elements, and the interaction between the incident radiation and the sample—so-called ‘scattering contrast’. The contrast depends on the square of the difference in the scattering length densities (SLDs) for each component, and each SLD depends on the atoms and radiation involved (eq. 1). For neutrons, the scattering lengths bi are specific to the type of nuclei involved. For conventional x-ray scattering, b i depends on the electron density and thus the atomic number Z.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗