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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Evaluation of integrated daylighting and electric lighting design projects: Lessons learned from international case studies

This article presents and discusses the lessons learned from the monitoring of 25 integrated daylighting and electric lighting international case study projects. The case studies consist of real occupied buildings that have been monitored as part of the International Energy Agency (IEA) SHC Task 61/EBC Annex 77 Programme. The general goal of the case studies was to balance lighting energy use with occupants’ visual and non-visual requirements. This was achieved using innovative solutions for daylighting and electric lighting with advanced controls, but also implementing simple and out-of-the-box strategies. The findings suggest that energy demands for lighting can significantly be reduced by combining sensible daylight provision, efficient lighting sources, and advances in controls. Yet, the effective achievement of project goals requires adequate monitoring, fine-tuning, and verification. The findings also suggest that the adoption of “integrative” lighting – that is, lighting systems that address both visual and non-visual responses – is getting increasingly popular. Catering to non-visual requirements will likely drive further innovation in lighting technology. Currently, there is limited investment available for developing daylighting systems for integrative lighting, and the current related electric strategies often come at the risk of energy rebound effects. Overall, providing daylighting and understanding user requirements are fundamental steps towards achieving quality projects, with potential benefits beyond saving energy.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2026

Polynomial range estimation as a troubled-cell indicator for high-order methods

Two troubled-cell indicators based on polynomial range estimation methods are used to flag cells that may violate positivity constraints. One method uses interval extension, and the second uses the range enclosure property of the Bernstein polynomial basis. Furthermore, both methods reduce compute time for the positivity preserver by limiting its application to a subset of cells. The Bernstein polynomial method remains effective as the problem dimensionality increases. Interval extension applied to the internal energy equation permits the use of the troubled-cell indicators for rational functions, though performance suffers compared to directly applying the indicators to polynomial functions.

42 ENGINEERING↗
DOE OSTI2026

Numerical simulation of vortex-induced vibration response of a single IEA 10-MW wind turbine blade

Three-dimensional simulation of vortex-induced vibration (VIV) of a single International Energy Agency (IEA) 10-MW reference wind turbine blade with a length of 97.325 m is performed using the ExaWind stack, an open-source suite of codes. This study aims to illustrate the spanwise VIV response characteristics and cross-validate the results with an existing commercial framework. Five near-body meshes and three time steps are selected for the convergence study. To improve computational efficiency, several VIV triggering methods are also compared to shorten the VIV development period. The ExaWind-based VIV simulation strategy for a single IEA 10-MW blade is determined. First, the modal shape is validated against published results. Then, spanwise VIV responses of four blade configurations under a fixed and varied incoming flow velocity are analyzed. Results show that the VIV response is dominated by the first edgewise (second overall) mode. Little first-mode contributions appear near the second-mode node, producing a pi phase jump, and a higher harmonics response occurs near the blade root. Rotational degrees of freedom are minor compared with translational motion. The response versus reduced velocity is analyzed, showing a two-branch behavior similar to that of VIV for a bluff cylinder. Across all tested cases, the dominant frequency remains locked to the natural frequency of the second mode with no observed desynchronization. A mild deviation is observed for the case of 90-degree pitch and 310-degree azimuth rotation near a reduced velocity of 6, which will be examined with additional cases in future work. These findings indicate that severe VIV responses can arise under specific configurations and flow conditions, thereby increasing the potential for VIV fatigue damage and requiring greater attention during operation.

17 WIND ENERGY↗
DOE OSTI2021

Effect of static local distortions vs. dynamic motions on the stability and band gaps of cubic oxide and halide perovskites

Ternary ABX 3 perovskites made of corner-sharing BX 6 octahedra have long featured prominently in solid-state chemistry and condensed matter physics. Still, the joint understanding of their two main subgroups—halides and oxides—has not been fully developed. Indeed, unlike the case in simpler compounds having a single, robust repeated motif (“monomorphous”), certain cubic perovskites can manifest a non-thermal (= intrinsic) distribution of local motifs (“polymorphous networks”). Such static deformations can include positional degrees of freedom (e.g., atomic displacements and octahedral tilting) or magnetic moment degrees of freedom in paramagnets. Unlike thermal motion, such static distortions do not time-average to zero, being an expression of the intrinsic symmetry breaking preference of the chemical bonding. Here, the present study compares electronic structure features of oxide and halide perovskites starting from the static polymorphous distribution of motifs described by Density Functional Theory (DFT) minimization of the internal energy, continuing to finite temperature thermal disorder modeled via finite temperature DFT molecular dynamics. We find that (i) different oxide vs. halide ABX 3 compounds adopt different energy-lowering symmetry-breaking modes. The calculated pair distribution function (PDF) of SrTiO 3 from the first-principles agrees with recently measured PDF. (ii) In both oxides and halides, such static distortions lead to band gap blueshifts with respect to undistorted cubic Pm-3m structure. (iii) For oxide perovskites, high-temperature molecular dynamics simulations initiated from the statically distorted polymorphous structures reveal that the thermally-induced distortions can lead to a band gap redshift. (iv) In contrast, for cubic halide perovskite CsPbI 3 , both the intrinsic distortions and the thermal distortions contribute in tandem to band gap blueshift, the former, intrinsic effect being dominant. (v) In the oxide SrTiO 3 and CaTiO 3 (but not in halide) perovskites, octahedral tilting leads to the emergence of a distinct Γ–Γ direct band gap component as a secondary valley minimum to the well-known indirect R–Γ gap. Understanding such intrinsic vs. thermal effects on oxide vs. halide perovskites holds the potential for designing target electronic properties.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Benchmarking of Solar Irradiance Nowcast Performance Derived from All-Sky Imagers

Fluctuations of the incoming solar irradiance impact the power generation from photovoltaic and concentrating solar thermal power plants. Accurate solar nowcasting becomes necessary to detect these sudden changes of generated power and to provide the desired information for optimal exploitation of solar systems. In the framework of the International Energy Agency's Photovoltaic Power Systems Program Task 16, a benchmarking exercise has been conducted relying on a bouquet of solar nowcasting methodologies by all-sky imagers (ASI). In this paper, four ASI systems nowcast the Global Horizontal Irradiance (GHI) with a time forecast ranging from 1 to 20 min during 28 days with variable cloud conditions spanning from September to November 2019 in southern Spain. All ASIs demonstrated their ability to accurately nowcast GHI, with RMSE ranging from 6.9% to 18.1%. Under cloudy conditions, all ASIs' nowcasts outperform the persistence models. Under clear skies, three ASIs are better than persistence. Discrepancies in the observed nowcasting performance become larger at increasing forecast horizons. The findings of this study highlight the feasibility of ASIs to reliably nowcast GHI at different sky conditions, time intervals and horizons. Such nowcasts can be used either to estimate solar power at distant times or detect sudden GHI fluctuations.

all-sky imagers↗
DOE OSTI2022

An integrated supply chain analysis for cobalt and rare earth elements under global electrification and constrained resources

As global electrification becomes more prominent, demand is projected to increase for electric vehicles (EVs), their components (EV batteries, rare earth traction motors), and their raw materials (cobalt, rare earths). To analyze the supply chain constraints associated with these components and raw materials, a system dynamics model was developed to simulate the interactions between the rare earth and cobalt supply chains. The results showed that under current understanding of raw material resources, production of the projected volume of EVs could be inadequate. To meet the aggressive EV volume sale projections set by the International Energy Agency, EV manufacturers will need to implement a large portion of traction motors without rare earths and utilize non-cobalt batteries as much as possible. On the supply side, a much faster ramp-up than what being modeled would be needed to meet much higher demand than current market forecasts.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2023

Temperature separation under compression of moderately coupled plasma

In moderately coupled plasmas, a significant fraction of the internal energy resides in electric fields. As these plasmas are heated or compressed, the shifting partition of energy between particles and fields leads to surprising effects, particularly when ions and electrons have different temperatures. In this work, quasi-equations of state (quasi-EOS) are derived for two-temperature moderately coupled plasma in a thermodynamic framework and expressed in a simple form. These quasi-EOS readily yield expressions for correlation heating, in which heating of the electrons causes a rapid increase in ion temperature even in the absence of collisional energy exchange between species. It is also shown that, remarkably, compression of moderately coupled plasma drives a temperature difference between electrons and ions, even when the species start at equal temperatures. These additional channels for ion heating may be relevant in designing ignition schemes for inertial confinement fusion.

Fetsch, H. (ORCID:0000000256133975)↗
DOE OSTI2021

InteraChem: Virtual Reality Visualizer for Reactive Interactive Molecular Dynamics

Interactive molecular dynamics in virtual reality (IMD-VR) simulations provide a digital molecular playground for students as an alternative or complement to traditional molecular modeling kits or 2D illustrations. Previous IMD-VR studies have used molecular mechanics to enable simulations of macromolecules such as proteins and nanostructures for the classroom setting with considerable success. Here, we present the InteraChem molecular visualizer, intended for reactive IMD-VR simulation using semiempirical and ab initio methods. InteraChem visualizes not only the molecular geometry but also (1) isosurfaces such as molecular orbitals and electrostatic potentials and (2) two-dimensional graphs of time-varying simulation quantities such as kinetic/potential energy, internal coordinates, and user-applied force. Additionally, InteraChem employs speech recognition to facilitate user interaction and introduces a novel “atom happiness” visualization using emojis to indicate the energetic feasibility of a particular bonding arrangement. Furthermore, we include a set of accompanying exercises that we have used to teach chemical reactivity in small molecular systems.

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

Observation of Slow Eigen-Zundel Interconversion in H + (H 2 O) 6 Clusters upon Isomer-Selective Vibrational Excitation and Buffer Gas Cooling in a Cryogenic Ion Trap

The formation of isomers when trapping floppy cluster ions in a temperature-controlled ion trap is a generally observed phenomenon. This involves collisional quenching of the ions initially formed at high temperature by buffer gas cooling until their internal energies fall below the barriers in the potential energy surface that separate them. Here we explore the kinetics at play in the case of the two isomers adopted by the H + (H 2 O) 6 cluster ion that differ in the proton accommodation motif. One of these is most like the Eigen cation with a tricoordinated hydronium motif (denoted E), and the other is most like the Zundel ion with the proton equally shared between two water molecules (denoted Z). After initial cooling to about 20 K in the radiofrequency (Paul) trap, the relative populations of these two spectroscopically distinct isomers are abruptly changed through isomer-selective photoexcitation of bands in the OH stretching region with a pulsed (~6 ns) infrared laser while the ions are in the trap. We then monitor the relaxation of the vibrationally excited clusters and reformation of the two cold isomers by recording infrared photodissociation spectra with a second IR laser as a function of delay time from the initial excitation. The latter spectra are obtained after ejecting the trapped ions into a time-of-flight photofragmentation mass spectrometer, thus enabling long (~0.1 s) delay times. Excitation of the Z isomer is observed to display long-lived vibrationally excited states that are collisionally cooled on a ms time scale, some of which quench into the E isomer. These excited E species then display spontaneous interconversion to the Z form on a ~10 ms time scale. Furthermore, these qualitative observations set the stage for a series of experimental measurements that can provide quantitative benchmarks for theoretical simulations of cluster dynamics and the potential energy surfaces that underlie them.

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

Sampling lattices in semi-grand canonical ensemble with autoregressive machine learning

Calculating thermodynamic potentials and observables efficiently and accurately is key for the application of statistical mechanics simulations to materials science. However, naive Monte Carlo approaches, on which such calculations are often dependent, struggle to scale to complex materials in many state-of-the-art disciplines such as the design of high entropy alloys or multi-component catalysts. To address this issue, we adapt sampling tools built upon machine learning-based generative modeling to the materials space by transforming them into the semi-grand canonical ensemble. Furthermore, we show that the resulting models are transferable across wide ranges of thermodynamic conditions and can be implemented with any internal energy model U, allowing integration into many existing materials workflows. We demonstrate the applicability of this approach to the simulation of benchmark systems (AgPd, CuAu) that exhibit diverse thermodynamic behavior in their phase diagrams. Finally, we discuss remaining challenges in model development and promising research directions for future improvements.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Dependency of active pressure and equation of state on stiffness of wall

Autonomous motion and motility are hallmarks of active matter. Active agents, such as biological cells and synthetic colloidal particles, consume internal energy or extract energy from the environment to generate self-propulsion and locomotion. These systems are persistently out of equilibrium due to continuous energy consumption. It is known that pressure is not always a state function for generic active matter. Torque interaction between active constituents and confinement renders the pressure of the system a boundary-dependent property. The mechanical pressure of anisotropic active particles depends on their microscopic interactions with a solid wall. Using self-propelled dumbbells confined by solid walls as a model system, we perform numerical simulations to explore how variations in the wall stiffness influence the mechanical pressure of dry active matter. In contrast to previous findings, we find that mechanical pressure can be independent of the interaction of anisotropic active particles with walls, even in the presence of intrinsic torque interaction. Particularly, the dependency of pressure on the wall stiffness vanishes when the stiffness is above a critical level. In such a limit, the dynamics of dumbbells near the walls are randomized due to the large torque experienced by the dumbbells, leading to the recovery of pressure as a state variable of density.

42 ENGINEERING↗
DOE OSTI2025

Time-resolved momentum imaging of UV photodynamics in structural isomers of iodopropane probed by site-selective XUV ionization

The photodynamics of 1- and 2-iodopropane (1 and 2-IP) were studied in a time-resolved scheme incorporating ultraviolet (UV) excitation and extreme ultraviolet (XUV) probing, which initiates photoionization selectively from the I 4d core orbital. UV absorption in the A-band of both isomers leads to prompt C–I bond fission, with significant disposal of internal energy into the propyl radical product. Site-selective ionization enables a range of charge transfer (CT) processes between the nascent highly charged iodine ions and neutral propyl radicals, dependent on the interfragment distance at the instant of ionization. Subtle differences in the dynamics of these CT processes between the two isomers are observed. In 1-IP, the kinetic energies of iodine ions produced by UV photodissociation and subsequent XUV multiple ionization increased notably over the first few hundred femtoseconds, which could be understood in terms of differing gradients along the photodissociation coordinates of the neutral and polycationic states involved in the pump and probe steps, respectively. Led by a recent report of HI elimination in UV photoexcited 2-IP [Todt et al., Phys. Chem. Chem. Phys., 22(46), 27338 (2020)], we also model the most likely signatures of this process in the present experiment, and can identify signal in the 2-IP data (that is absent or significantly weaker in the data from the unbranched 1-IP isomer) that is consistent with such a process occurring on ultrafast timescales.

Allum, Felix [Deutsches Elektronen-Synchrotron (DE↗
DOE OSTI2020

Finite-temperature many-body perturbation theory in the grand canonical ensemble

A finite-temperature many-body perturbation theory is presented, which expands in power series the electronic grand potential, chemical potential, internal energy, and entropy on an equal footing. Sum-over-states and sum-over-orbitals analytical formulas for the second-order perturbation corrections to these thermodynamic properties are obtained in a time-independent, nondiagrammatic, algebraic derivation, relying on the sum rules of the Hirschfelder–Certain degenerate perturbation energies in a degenerate subspace as well as nine algebraic identities for the zeroth-order thermal averages of one- through four-indexed quantities and products thereof. Lastly, they reproduce numerically exactly the benchmark data obtained as the numerical derivatives of the thermal-full-configuration-interaction results for a wide range of temperatures.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Coupling solidification kinetics with phase-behavior computations in hydrodynamic simulations of high-pressure, dynamic-compression processes

In this study, we report a numerical scheme to integrate models for the kinetics of solidification processes together with phase-behavior computations in the context of continuum-scale hydrodynamic simulations. The objective of the phase-behavior computations is to determine the pressure and temperature, given the following three sets of inputs: (1) an appropriate equation of state to describe our system, (2) the phase fraction(s) produced by the kinetic models, (3) and the volume and internal energy obtained by solving the conservation equations that govern the hydrodynamic behavior. The kinetics are assumed to be governed by the Kolmogorov–Johnson–Mehl–Avrami equation, and the nucleation and growth rates that enter into that equation are functions of the pressure and temperature produced by the phase-behavior computations. Our formulation allows for the fluid and solid phases to be at different temperatures (thermal nonequilibrium) and pressures (arising from surface-tension-induced Laplace contributions). The formulation is presented in a fairly general setting that is independent of any particular material, although we demonstrate it in some examples related to high-energy-density science applications where materials are rapidly compressed to pressures exceeding several gigapascals in less than a microsecond. We conclude with a critical evaluation of our approach and provide suggestions for future work to improve the predictive capabilities and generality of the models.

42 ENGINEERING↗
DOE OSTI2021

Entropy generation from hydrodynamic mixing in inertial confinement fusion indirect-drive targets

The increase in entropy from the physical mixing of two adjacent materials in inertial confinement fusion (ICF) implosions and gas-filled hohlraums is analytically assessed. An idealized model of entropy generation from the mixing of identical ideal-gas particles across a material interface in the presence of pressure and temperature gradients is applied. Physically, mix-driven entropy generation refers to the work done by the gases in expanding into a larger common volume from atomic mixing under the condition of no internal energy change, or work needed to restore the initial unmixed state. Furthermore, the effect of a mix-generated entropy increase is analytically shown to lead to less compression of the composite ICF fluid under adiabatic conditions. The amount of entropy generation is estimated to be ~10 J for a Rayleigh–Taylor-induced micrometer-scale annular mixing layer between the solid deuterium–tritium fuel and (undoped) high-density carbon pusher of an imploding capsule at the National Ignition Facility (NIF). This level of entropy generation is consistent with lower-than-expected fuel compressions measured on the NIF [Hurricane et al., Phys. Plasmas 26, 052704 (2019)]. The degree of entropy increase from mixing of high-Z hohlraum wall material and low-Z, moderate- to high-density gas fills is estimated to lead to ~100 kJ of heat generation for NIF-scale experiments [Moody et al., Phys. Plasmas 21, 056317 (2014)]. This value represents a significant fraction of the inferred missing x-ray drive energy based on observed delays in capsule implosion times compared with mainline simulations [Jones et al., Phys. Plasmas 19, 056315 (2012)].

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Equilibrium reconstruction of DIII-D plasmas using predictive modeling of the pressure profile

New workflows have been developed for predictive modeling of magnetohydrodynamic (MHD) equilibrium in tokamak plasmas. The goal of this work is to predict the MHD equilibrium in tokamak discharges without having measurements of the kinetic profiles. The workflows include a cold start tool, which constructs all the profiles and power flows needed by transport codes; a Grad–Shafranov equilibrium solver; and various codes for the sources and sinks. For validation purposes, a database of DIII-D tokamak discharges has been constructed that is comprised of scans in the plasma current, toroidal magnetic field, and triangularity. Initial efforts focused on developing a workflow utilizing an empirically derived pressure model tuned to DIII-D discharges with monotonic safety factor profiles. This workflow shows good agreement with experimental kinetic equilibrium calculations, but is limited in that it is a single fluid (equal ion and electron temperatures) model and lacks H-mode pedestal predictions. The best agreement with the H-mode database is obtained using a theory-based workflow utilizing pressure profile predictions from a coupled TGLF turbulent transport and EPED pedestal models together with external magnetics and Motional Stark Effect (MSE) data to construct the equilibrium. Here, we obtain an average root mean square error of 5.1% in the safety factor profile when comparing the predicted and experimental kinetic equilibrium. We also find good agreement with the plasma stored energy, internal inductance, and pressure profiles. Including MSE data in the theory-based workflow results in noticeably improved agreement with the q-profiles in high triangularity discharges in comparison with the results obtained with magnetic data only. The predictive equilibrium workflow is expected to have wide applications in experimental planning, between-shot analysis, and reactor studies.

Kinsey, J. E. (ORCID:0000000193347473)↗
DOE OSTI2023

Comparison of two pressure–temperature equilibration methods

We compare and contrast the traditionally used method of solving the pressure–temperature equilibration problem in hydrodynamics, where specific internal energy and density are considered independent variables, with a different method where pressure and temperature are independent variables. With the goal of examining the robustness of the two methods as the number of components increases, we examine 2-, 4-, 6-, and 8-component systems. After equilibrating more than 10 4 initial conditions for each system using both methods, we demonstrate that the latter method constrains the search space by lowering its dimensionality and forces a better initial guess, resulting in a higher probability of convergence to solution with fewer, cheaper iterations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗