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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 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Poor confinement in stellarators at high energy

High-energy particle resonances can modify particle distributions and even cause significant particle loss. Resonances can be present in any toroidal confinement device and can easily be found numerically. Many stellarators have weak magnetic shear so that large islands and large chaotic regions can be produced by resonant perturbations with small amplitudes. Additionally, while the choice of the field line helicity profile in the plasma can limit the presence of resonances at low particle energy, the resonance location is energy-dependent, and they can move into the plasma at higher energy. If resonances match the toroidal variation of the equilibrium, they can produce wide islands in the phase space of orbits even in the absence of perturbations due to instabilities. These islands increase in size with particle energy and can seriously affect the confinement of high-energy ions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Metal Site Substitution and Role of the Dimer on Symmetry Breaking in FePS 3 and CrPS 4 under Pressure

We combine infrared absorption, Raman scattering, and diamond anvil cell techniques to explore the properties of FePS 3 and CrPS 4 under pressure, comparing our findings with a symmetry analysis, lattice dynamics calculations, and an examination of the energy landscape. Although these complex chalcogenides are considered to be members of the same family of materials, they display remarkably different phase progressions on account of the metal center orbital filling, character of the P–P linkage, layer corrugation, and differing size of the van der Waals gap. Here, we discuss the space group progressions, structure–property relations, and development of pressure-induced metallicity in terms of the competition between local and long-range symmetry transformations and structural distortion pathways. These findings place the properties of FePS 3 and CrPS 4 on a firm foundation for work under strain control and in the single layer limit.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Resolving length-scale-dependent transient disorder through an ultrafast phase transition

Abstract Material functionality can be strongly determined by structure extending only over nanoscale distances. The pair distribution function presents an opportunity for structural studies beyond idealized crystal models and to investigate structure over varying length scales. Applying this method with ultrafast time resolution has the potential to similarly disrupt the study of structural dynamics and phase transitions. Here we demonstrate such a measurement of CuIr 2 S 4 optically pumped from its low-temperature Ir-dimerized phase. Dimers are optically suppressed without spatial correlation, generating a structure whose level of disorder strongly depends on the length scale. The redevelopment of structural ordering over tens of picoseconds is directly tracked over both space and time as a transient state is approached. This measurement demonstrates the crucial role of local structure and disorder in non-equilibrium processes as well as the feasibility of accessing this information with state-of-the-art XFEL facilities.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Multi-Scale Simulation of Wind Farm Performance during a Frontal Passage

Predicting the response of wind farms to changing flow conditions is necessary for optimal design and operation. Here in this work, simulation and analysis of a frontal passage through a utility scale wind farm is achieved for the first time using a seamless multi-scale modeling approach. A generalized actuator disk (GAD) wind turbine model is used to represent turbine–flow interaction, and results are compared to novel radar observations during the frontal passage. The Weather Research and Forecasting (WRF) model is employed with a nested grid setup that allows for coupling between multi-scale atmospheric conditions and turbine response. Starting with mesoscale forcing, the atmosphere is dynamically downscaled to the region of interest, where the interaction between turbulent flows and individual wind turbines is simulated with 10 m grid spacing. Several improvements are made to the GAD model to mimic realistic turbine operation, including a yawing capability and a power output calculation. Ultimately, the model is able to capture both the dynamics of the frontal passage and the turbine response; predictions show good agreement with observed background velocity, turbine wake structure, and power output after accounting for a phase shift in the mesoscale forcing. This study demonstrates the utility of the WRF-GAD model framework for simulating wind farm performance under complex atmospheric conditions.

17 WIND ENERGY↗
DOE OSTI2020

Robust late twenty-first century shift in the regional monsoons in RegCM-CORDEX simulations

Abstract We use an unprecedented ensemble of regional climate model (RCM) projections over seven regional CORDEX domains to provide, for the first time, an RCM-based global view of monsoon changes at various levels of increased greenhouse gas (GHG) forcing. All regional simulations are conducted using RegCM4 at a 25 km horizontal grid spacing using lateral and lower boundary forcing from three General Circulation Models (GCMs), which are part of the fifth phase of the Coupled Model Inter-comparison Project (CMIP5). Each simulation covers the period from 1970 through 2100 under two Representative Concentration Pathways (RCP2.6 and RCP8.5). Regional climate simulations exhibit high fidelity in capturing key characteristics of precipitation and atmospheric dynamics across monsoon regions in the historical period. In the future period, regional monsoons exhibit a spatially robust delay in the monsoon onset, an increase in seasonality, and a reduction in the rainy season length at higher levels of radiative forcing. All regions with substantial delays in the monsoon onset exhibit a decrease in pre-monsoon precipitation, indicating a strong connection between pre-monsoon drying and a shift in the monsoon onset. The weakening of latent heat driven atmospheric warming during the pre-monsoon period delays the overturning of atmospheric subsidence in the monsoon regions, which defers their transitioning into deep convective states. Monsoon changes under the RCP2.6 scenario are mostly within the baseline variability.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Simulation of Proton Beams in the AGS Booster with Space Charge

As higher intensity accelerators are designed, built and operated, the resonances and instabilities caused by space charge can become dominant effects in limiting the intensity of the beam that can be delivered. Particle loss has many causes but space charge can be a major factor in reducing beam intensity and generating emittance growth, particularly at low energies and in the lower energy stages of accelerators such as the AGS Booster. Successful operation relies on a good understanding of basic particle dynamics and it becomes an important challenge to ascertain how the beam evolves when charged particles experience both external forces through the fields of the magnets combined with internal forces through Coulomb interactions. A possible approach to such a study is to include calculations of space charge in computer simulation codes that track the motions of charged particles in 6D phase space. Unfortunately, repeated space charge calculations in 6D phase space are computationally intensive even with the most modern computing facilities. Study with traditional models of space charge is then either limited to a short real-time scale, or sacrifices accuracy and often omits some of the physics. The study described in this report attempts to explore all aspects of the Booster from injection, through RF capture and acceleration to the extraction energy. The simulations are allied to real machine settings. They do not attempt to model effects that are well known and for which accurate experimental data are available, but they try in many cases to extend beyond the normal Booster parameter range so as to understand the limitations on operations and suggest areas for improvement.

43 PARTICLE ACCELERATORS↗
DOE OSTI2021

Crystal Structure of Colloidally Prepared Metastable Ag 2 Se Nanocrystals

Structural polymorphism is known for many bulk materials; however, on the nanoscale metastable polymorphs tend to form more readily than in the bulk, and with more structural variety. One such metastable polymorph observed for colloidal Ag 2 Se nanocrystals has traditionally been referred to as the “tetragonal” phase. While there are reports on the chemistry and properties of this metastable polymorph, its crystal structure, and therefore electronic structure, has yet to be determined. We report that an anti-PbCl 2 -like structure type (space group P2 1 /n) more accurately describes the powder X-ray diffraction and X-ray total scattering patterns of colloidal Ag 2 Se nanocrystals prepared by several different methods. Density functional theory (DFT) calculations indicate that this anti-PbCl 2 -like Ag 2 Se polymorph is a dynamically stable, narrow-band-gap semiconductor. Here, the anti-PbCl 2 -like structure of Ag 2 Se is a low-lying metastable polymorph at 5–25 meV/atom above the ground state, depending on the exchange-correlation functional used.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

Extended anharmonic collapse of phonon dispersions in SnS and SnSe

The lattice dynamics and high-temperature structural transition in SnS and SnSe are investigated via inelastic neutron scattering, high-resolution Raman spectroscopy and anharmonic first-principles simulations. We uncover a spectacular, extreme softening and reconstruction of an entire manifold of low-energy acoustic and optic branches across a structural transition, reflecting strong directionality in bonding strength and anharmonicity. Further, our results solve a prior controversy by revealing the soft-mode mechanism of the phase transition that impacts thermal transport and thermoelectric efficiency. Our simulations of anharmonic phonon renormalization go beyond low-order perturbation theory and capture these striking effects, showing that the large phonon shifts directly affect the thermal conductivity by altering both the phonon scattering phase space and the group velocities. These results provide a detailed microscopic understanding of phase stability and thermal transport in technologically important materials, providing further insights on ways to control phonon propagation in thermoelectrics, photovoltaics, and other materials requiring thermal management.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Compression-induced solidification of shock-melted cerium

Compression induced solidification has been observed in cerium on nanosecond timescales. For this study, a series of experiments were conducted on Sandia National Laboratories' Z Facility in which cerium was shock melted and subsequently shocklessly, or ramp, loaded across the melt line inducing solidification. The signature of solidification manifested in the recovery of material strength and the propagation of waves at the local elastic sound velocity. Density functional theory simulations of cerium along the experimental phase-space path exhibit spontaneous freezing to a tetragonal phase at the same pressure and closely predict the observed physical properties of solid and liquid cerium near melt.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Disorder Dynamics in Battery Nanoparticles During Phase Transitions Revealed by Operando Single-Particle Diffraction

Structural and ion-ordering phase transitions limit the viability of sodium-ion intercalation materials in grid scale battery storage by reducing their lifetime. However, the combination of phenomena in nanoparticulate electrodes creates complex behavior that is difficult to investigate, especially on the single-nanoparticle scale under operating conditions. In this work, operando single-particle X-ray diffraction (oSP-XRD) is used to observe single-particle rotation, interlayer spacing, and layer misorientation in a functional sodium-ion battery. oSP-XRD is applied to Na 2/3 [Ni 1/3 Mn 2/3 ]O 2 , an archetypal P2-type sodium-ion-positive electrode material with the notorious P2-O2 phase transition induced by sodium (de)intercalation. Here, it is found that during sodium extraction, the misorientation of crystalline layers inside individual particles increases before the layers suddenly align just prior to the P2-O2 transition. The increase in the long-range order coincides with an additional voltage plateau signifying a phase transition prior to the P2-O2 transition. To explain the layer alignment, a model for the phase evolution is proposed that includes a transition from localized to correlated Jahn-Teller distortions. The model is anticipated to guide further characterization and engineering of sodium-ion intercalation materials with P2-O2 type transitions. oSP-XRD, therefore, opens a powerful avenue for revealing complex phase behavior in heterogeneous nanoparticulate systems.

25 ENERGY STORAGE↗
DOE OSTI2021

Probing atom dynamics of excited Co-Mo-S nanocrystals in 3D

Advances in electron microscopy have enabled visualizations of the three-dimensional (3D) atom arrangements in nano-scale objects. The observations are, however, prone to electron-beam-induced object alterations, so tracking of single atoms in space and time becomes key to unravel inherent structures and properties. Here, we introduce an analytical approach to quantitatively account for atom dynamics in 3D atomic-resolution imaging. The approach is showcased for a Co-Mo-S nanocrystal by analysis of time-resolved in-line holograms achieving ~1.5 Å resolution in 3D. The analysis reveals a decay of phase image contrast towards the nanocrystal edges and meta-stable edge motifs with crystallographic dependence. These findings are explained by beam-stimulated vibrations that exceed Debye-Waller factors and cause chemical transformations at catalytically relevant edges. This ability to simultaneously probe atom vibrations and displacements enables a recovery of the pristine Co-Mo-S structure and establishes, in turn, a foundation to understand heterogeneous chemical functionality of nanostructures, surfaces and molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2024

CEBAF Injector for K Long Beam Conditions

The Continuous Electron Beam Accelerator Facility (CEBAF) at Jefferson Lab concurrently operates four experimental Halls with distinct bunch charge specifications and repetition rates. Numerous critical beam parameters within CEBAF are configured in the injector, some remaining unchanged throughout the accelerator. Consequently, the injector plays a crucial role in determining final beam characteristics, including bunch structure, beam sizes, bunch lengths, energy spread, and beam transmission. The Jefferson Lab KL experiment is scheduled to take place at CEBAF in Hall D, featuring a much lower bunch repetition rate of 7.80 MHz or 15.59 MHz, below the nominal values of 249.5 MHz or 499 MHz. Although the proposed average current of 5 ?A or 10 ?A is low compared to the maximum CEBAF cur- rent of approximately 180 ?A, the corresponding bunch charge is unusually high for CEBAF injector operation. This study focuses on the behavior of low-repetition-rate, high-bunch- charge (0.32 to 0.64 pC) beams in the CEBAF injector. We investigated the evolution and transmission of low-charge beams to space-charge dominated high-charge beams in the front end of the CEBAF injector for two configurations: the pre-existing CEBAF Phase 1 injector upgrade, operated at 130 kV, and the existing CEBAF Phase 2 injector upgrade, operated at 140 kV, 180 kV, and to be operated at 200 kV. The electron beam through the CEBAF injector is characterized using beam dynamics simulations and comparisons with the available measurements performed at 130 kV. Multi-objective genetic optimizations of the CEBAF injector were performed to determine the operating magnetic elements and RF settings for the evolution and transmission of low, moderate, and high charge beams in the CEBAF injector at 180 kV and 200 kV DC gun voltages. Subsequently, simulations at the same voltages were conducted to obtain the beam characteristics at the front end of the CEBAF injector. The laser spot size and laser pulse length at the cathode were varied to observe their effects on beam transmission in the injector at different voltages (130 kV, 180 kV, and 200 kV). Experimental studies at 130 kV, 140 kV, and 180 kV validate the simulations. Beam study measurements are carried out using EPICS tools, while optimizations and simulations are facilitated by General Particle Tracer. Based on the findings, optimal parameters for the upcoming Jefferson Lab KL experiment are proposed, utilizing a lower repetition rate and higher bunch charge

Pokharel, Sunil↗
DOE OSTI2025

Ab Initio Molecular Dynamics Insights into Stress Corrosion Cracking and Dissolution of Metal Oxides

Oxide phases such as α-Fe2O3 (hematite) and α-Al2O3 (corundum) are highly insoluble in water; however, subcritical crack growth has been observed in humidity nonetheless. Chemically induced bond breaking at the crack tip appears unlikely due to sterically hindered molecular transport. The molecular mechanics of a crack in corundum with a reactive force field reveal minimal lattice trapping, leading to bond breaking before sufficient space opens for water transport. To address this, we model a pre-built blunt crack with space for H2O molecule adsorption at the tip and show that it reduces fracture toughness by lowering the critical J-integral. Then, we explore stress-enhanced dissolution to understand the mechanism of crack tip blunting in the oxide/water system. Density functional theory combined with metadynamics was employed to describe atomic dissolution from flat hematite and corundum surfaces in pure water. Strain accelerates dissolution, stabilizing intermediate states with broken bonds before full atom detachment, while the free energy profile of unstrained surfaces is almost monotonic. The atomistic calculations provided input for a kinetic model, predicting the shape evolution of a blunt crack tip, which displays three distinct regimes: (i) dissolution primarily away from the tip, (ii) enhanced blunting near but not at the apex, and (iii) sharpening near the apex. The transition between regimes occurs at a low strain, highlighting the critical role of water in the subcritical crack growth of oxide scales, with dissolution as the fundamental microscopic mechanism behind this process.

Chemistry↗
DOE OSTI2020

Dynamic Phasor Modeling of Various Multipulse Rectifiers and a VSI Fed by 18-Pulse Asymmetrical Autotransformer Rectifier Unit for Fast Transient Analysis

To study the fast modelling of dynamic characteristics caused by power electronic switching, the dynamic phasor (DP) theory based on the time-varying Fourier decomposition and frequency shifting is firstly applied to the modelling of various multipulse rectifiers. The DP model for symmetrical 12-pulse phase-shifting reactor rectifier unit (PSR-RU) is derived with model order reduction, relations between ac and dc terminals, and Taylor series expansion. The DP model of asymmetrical 18-pulse autotransformer rectifier unit (AT-RU) is proposed based on the switching functions expressed in the DP domain. Meanwhile, the DP model of voltage source inverter (VSI) fed by asymmetrical 18-pulse AT-RU is built with the harmonic state-space (HSS) equations. Under both balanced and unbalanced conditions, the good calculation accuracy and rapid simulation speed of the developed DP models are validated by the detailed time-domain (TD) simulation.

42 ENGINEERING↗
DOE OSTI2020

Multiscale and Multimodal Characterization of 2D Titanium Carbonitride MXene

Here, a comprehensive study on the prototype solid solution phase carbonitride MXene Ti 3 CN is conducted using nuclear magnetic resonance, electron spin resonance, total and quasi-elastic neutron scattering, combined with density functional theory-based electronic structure and molecular dynamic calculations. The combination of experiment and theory lead toward rational atomic structural models of Ti 3 CN. The remnant Al ions from the etching process significantly tune the interlayer spacing, distinct from the more typical MXene, Ti 3 C 2 , prepared similarly. Neutron scattering indicates the surface terminations of Ti 3 CN display high oxygen and fluorine concentrations and rather low hydroxyl and hydrogen concentrations. Calculations show that the structure including both the residual Al ions and mixed surface terminations give the best agreement with the measurements. The water molecules in Ti 3 CN are highly immobile, in strong contrast to those in Ti 3 C 2 . The analysis of the electronic structure suggests that the nitride MXene displays higher conductivity than the carbides. Finally, the absence of hydroxyl groups in terminations, the solid-solution in the anion sites, the remnants within layers, and immobile water altogether make the carbonitrides a unique series in the MXene family, implying a further exploration of their exotic properties and applications in energy storage.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Time-series forecasting using manifold learning, radial basis function interpolation, and geometric harmonics

We address a three-tier numerical framework based on nonlinear manifold learning for the forecasting of high-dimensional time series, relaxing the “curse of dimensionality” related to the training phase of surrogate/machine learning models. At the first step, we embed the high-dimensional time series into a reduced low-dimensional space using nonlinear manifold learning (local linear embedding and parsimonious diffusion maps). Then, we construct reduced-order surrogate models on the manifold (here, for our illustrations, we used multivariate autoregressive and Gaussian process regression models) to forecast the embedded dynamics. Finally, we solve the pre-image problem, thus lifting the embedded time series back to the original high-dimensional space using radial basis function interpolation and geometric harmonics. The proposed numerical data-driven scheme can also be applied as a reduced-order model procedure for the numerical solution/propagation of the (transient) dynamics of partial differential equations (PDEs). In conclusion, we assess the performance of the proposed scheme via three different families of problems: (a) the forecasting of synthetic time series generated by three simplistic linear and weakly nonlinear stochastic models resembling electroencephalography signals, (b) the prediction/propagation of the solution profiles of a linear parabolic PDE and the Brusselator model (a set of two nonlinear parabolic PDEs), and (c) the forecasting of a real-world data set containing daily time series of ten key foreign exchange rates spanning the time period 3 September 2001–29 October 2020.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Universal model of Floquet operator Krylov space

It is shown that the stroboscopic time evolution under a Floquet unitary, in any spatial dimension, and of any Hermitian operator, can be mapped to an operator Krylov space, which is identical to that generated by the edge operator of the noninteracting Floquet transverse-field Ising model (TFIM) in one-spatial dimension, and with inhomogeneous Ising and transverse field couplings. The latter has four topological phases reflected by the absence (topologically trivial) or presence (topologically nontrivial) of edge modes at 0 and/or π quasienergies. It is shown that the Floquet dynamics share certain universal features characterized by how the Krylov parameters vary in the topological phase diagram of the Floquet TFIM with homogeneous couplings. Furthermore, these results are highlighted through examples, all chosen for numerical convenience to be in one spatial dimension: nonintegrable Floquet spin 1/2 chains and Floquet Z 3 clock model where the latter hosts period-tripled edge modes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Design Rules for Two–Dimensional Organic Semiconductor–Incorporated Perovskites (OSiP) Gleaned from Thousands of Simulated Structures

Two-dimensional (2D) halide perovskites are an attractive class of hybrid perovskites that have additional optoelectronic tunability due to their accommodation of relatively large organic ligands. Nevertheless, contemporary ligand design depends on either expensive trial-and-error testing of whether a ligand can be integrated within the lattice or conservative heuristics that unduly limit the scope of ligand chemistries. Here, the structural determinants of stable ligand incorporation within Ruddlesden-Popper (RP) phase perovskites are established by molecular dynamics (MD) simulations of over ten-thousand RP-phase perovskites and training of machine learning classifiers capable of predicting structural stability based solely on generalizable ligand features. The simulation results show near-perfect predictions of positive and negative literature examples, predict trade-offs between several ligand features and stability, and ultimately predict an inexhaustibly large 2D-compatible ligand design-space.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗