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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Understanding Gas Solubility of Pure Component and Binary Mixtures within Multivalent Ionic Liquids from Molecular Simulations

Understanding the molecular-level solubility of CO 2 and its mixtures is essential to the progress of gas treating technologies. Herein, we use grand canonical Monte Carlo simulations to study the single component gas absorption of SO 2 , N 2 , CH 4 , and H 2 , and binary mixtures of CO 2 /SO 2 , CO 2 /N 2 , CO 2 /CH 4 , and CO 2 /H 2 of varying mole fractions within multivalent ionic liquids (ILs). Our results highlight the importance of the free volume effect and the anion effect when interpreting the absorption behavior of these mixtures, similar to the behavior of CO 2 found in our previous study. The deviation of the gas solubility between the pure component absorption versus the binary absorption, as well as the solubility selectivity, highlight the importance of the relative affinity of gas species within a mixture to the different anions. Further, the absorption selectivity within a specific IL system can be predicted based on the relative gas affinity to the anion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Trace anomaly form factors from lattice QCD

The hadron mass can be obtained through the calculation of the trace of the energy-momentum tensor in the hadron which includes the trace anomaly and sigma terms. The anomaly due to conformal symmetry breaking is believed to be an important ingredient for hadron mass generation and confinement. In this work, we will present the calculation of the glue part of the trace anomaly form factors of the pion up to Q 2 ∼ 4.3 GeV 2 and the nucleon up to Q 2 ∼ 1 GeV 2 . The calculations are performed on a domain wall fermion ensemble with overlap valence quarks at seven valence pion masses varying from ∼ 250 to ∼ 540 MeV , including the unitary point ∼ 340 MeV . We calculate the radius of the glue trace anomaly for the pion and the nucleon from the z expansion. By performing a two-dimensional Fourier transform on the glue trace anomaly form factors in the infinite momentum frame with no energy transfer, we also obtain their spatial distributions for several valence quark masses. The results are qualitatively extrapolated to the physical valence pion mass with systematic errors from the unphysical sea quark mass, discretization effects in the renormalization sum rule, and finite-volume effects to be addressed in the future. We find the pion’s form factor changes sign, as does its spatial distribution, for light quark masses. This explains how the trace anomaly contribution to the pion mass approaches zero toward the chiral limit. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Scale setting of SU⁡(𝑁) Yang–Mills theory, topology and large-𝑁 volume independence

We set the scale of SU⁡(𝑁) Yang-Mills theories for 𝑁 =3, 5, 8 and in the large-𝑁 limit via gradient flow, as a first step towards the computation of the large-𝑁 Λ-parameter using step scaling. We adopt twisted boundary conditions to achieve large-𝑁 volume reduction and the Parallel Tempering on Boundary Conditions algorithm to tame topological freezing. This setup allows accurate determinations of the gradient-flow scales down to lattice spacings as fine as ∼0.025 fm for all the explored values of 𝑁, a regime that has never been reached with ergodic algorithms. Moreover, we are able to precisely estimate the finite-size systematics related to topological freezing, and to show the suppression of finite-volume effects expected by virtue of large-𝑁 twisted volume reduction.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Analytic Gaussian covariance matrices for galaxy N-point correlation functions

Here, we derive analytic covariance matrices for the N-point correlation functions (NPCFs) of galaxies in the Gaussian limit. Our results are given for arbitrary N and projected onto the isotropic basis functions given by spherical harmonics and Wigner 3j symbols. A numerical implementation of the 4PCF covariance is compared to the sample covariance obtained from a set of lognormal simulations, Quijote dark matter halo catalogues, and MultiDark-Patchy galaxy mocks, with the latter including realistic survey geometry. The analytic formalism gives reasonable predictions for the covariances estimated from mock simulations with a periodic-box geometry. Furthermore, fitting for an effective volume and number density by maximizing a likelihood based on Kullback-Leibler divergence is shown to partially compensate for the effects of a nonuniform window function. Our result is recently shown to facilitate NPCF analysis on a realistic survey data.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

High-precision Galaxy Clustering Predictions from Small-volume Hydrodynamical Simulations via Control Variates

Abstract Cosmological simulations of galaxy formation are an invaluable tool for understanding galaxy formation and its impact on cosmological parameter inference from large-scale structures. However, their high computational cost is a significant obstacle for running simulations that probe cosmological volumes comparable to those analyzed by contemporary large-scale structure experiments. In this work, we explore the possibility of obtaining high-precision galaxy clustering predictions from small-volume hydrodynamical simulations such as MillenniumTNG and FLAMINGO via control variates. In this approach, the hydrodynamical full-physics simulation is paired with a matched low-resolution gravity-only simulation. By learning the galaxy–halo connection from the hydrodynamical simulation and applying it to the gravity-only counterpart, one obtains a galaxy population that closely mimics the one in the more expensive simulation. One can then construct an estimator of galaxy clustering that combines the clustering amplitudes in the small-volume hydrodynamical and gravity-only simulations with clustering amplitudes in a large-volume gravity-only simulation. Depending on the galaxy sample, clustering statistic, and scale, this galaxy clustering estimator can have an effective volume of up to around 100 times the volume of the original hydrodynamical simulation in the nonlinear regime. With this approach, we can construct galaxy clustering predictions from existing simulations that are precise enough for mock analyses of next-generation large-scale structure surveys such as the Dark Energy Spectroscopic Instrument and the Legacy Survey of Space and Time.

Doytcheva, Alexandra (ORCID:0009000111254888)↗
DOE OSTI2021

Role of boundary conditions in quantum computations of scattering observables

Quantum computing may offer the opportunity to simulate strongly interacting field theories, such as quantum chromodynamics, with physical time evolution. This would give access to Minkowski-signature correlators, in contrast to the Euclidean calculations routinely performed at present. However, as with present-day calculations, quantum computation strategies still require the restriction to a finite system size, including a finite, usually periodic, spatial volume. In this work, we investigate the consequences of this in the extraction of hadronic and Compton-like scattering amplitudes. Using the framework presented in Briceño et al., we estimate the volume effects for various 1+1D Minkowski-signature quantities and show that these can be a significant source of systematic uncertainty, even for volumes that are very large by the standards of present-day Euclidean calculations. We then present an improvement strategy, based in the fact that the finite volume has a reduced symmetry. This implies that kinematic points, which yield the same Lorentz invariants, may still be physically distinct in the periodic system. As we demonstrate, both numerically and analytically, averaging over such sets can significantly suppress the unwanted volume distortions and improve the extraction of the physical scattering amplitudes. As the improvement strategy is based only in kinematics, it can be applied without detailed knowledge of the system.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Aemulus $\nu$: precise predictions for matter and biased tracer power spectra in the presence of neutrinos

Here we present the Aemulusν simulations: a suite of 150 (1.05 h -1 Gpc) 3 N-body simulations with a mass resolution of 3.51 × 10 10 Ω cb /0.3 h -1 M ⊙ in a wνCDM cosmological parameter space. The simulations have been explicitly designed to span a broad range in σ8 to facilitate investigations of tension between large scale structure and cosmic microwave background cosmological probes. Neutrinos are treated as a second particle species to ensure accuracy to 0.5 eV, the maximum neutrino mass that we have simulated. By employing Zel'dovich control variates, we increase the effective volume of our simulations by factors of 10-10 5 depending on the statistic in question. As a first application of these simulations, we build new hybrid effective field theory and matter power spectrum surrogate models, demonstrating that they achieve ≤ 1% accuracy for k ≤ 1 hMpc -1 and 0 ≤ z ≤ 3, and ≤ 2% accuracy for k ≤ 4 hMpc -1 for the matter power spectrum. We publicly release the trained surrogate models, and estimates of the surrogate model errors in the hope that they will be broadly applicable to a range of cosmological analyses for many years to come.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Finding a common ground for RCM experiments. Part B: Benchmark study on ethanol ignition

Rapid compression machines (RCMs) are widely used to investigate gas phase reaction kinetics of various kind of fuels at application relevant conditions. In principle, the operation of an RCM is based on the idea of compressing a homogenous pre-mixed fuel-air mixture by a piston. Usually creviced pistons ensure a homogenous adiabatic core in the center of the reaction chamber which permits the assumption of an isentropic relation between the measured pressure and gas temperature. Despite the ideal core gas compression, non-ideal effects such as heat loss, differences in the compression behavior, and ultimately non-standardized design and operation of rapid compression machines lead to different experimental results in different facilities at nominally the same end of compression conditions. In this study ignition delay times of ethanol are investigated at four different conditions in five independent RCMs. As expected, the raw results of the different facilities indeed show notable differences at the same end of compression conditions. However, according to the adiabatic core hypothesis the agreement between kinetic simulations and experiments should be consistent for all facilities provided that the facility effects are correctly accounted for. To elaborate upon this hypothesis, a kinetic mechanism is optimized to reflect the experimental results of all facilities. In the end, the optimized mechanism predicts all experimental data within the expected uncertainty. This confirms the reliability of RCM experiments for kinetic investigations and the validity of the effective volume approach in simulating RCM data.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Macromolecular Crowding Affects Voltage-Dependent Alamethicin Pore Formation in Lipid Bilayer Membranes

Macromolecular crowding is known to modulate chemical equilibria, reaction rates, and molecular binding events, both in aqueous solutions and at lipid bilayer membranes, natural barriers that enclose the crowded environments of cells and their subcellular compartments. Previous studies on the effects of macromolecular crowding in aqueous compartments on conduction through membranes have focused on single-channel ionic conduction through previously formed pores at thermodynamic equilibrium. Furthermore, the effects of macromolecular crowding on the mechanism of pore formation itself were studied using the droplet interface bilayer (DIB) technique with the voltage-dependent pore-forming peptide alamethicin (alm). Macromolecular crowding was varied using 8 kDa molecular weight polyethylene glycol (PEG8k) or 500 kDa dextran (DEX500k) in two aqueous droplets on both sides of the bilayer membrane. In general, voltage thresholds for pore formation in the presence of crowders in the droplets decreased compared to their values in the absence of crowders, due to excluded volume effects, water binding by PEG, and changes in the ordering of water molecules and hydrogen-bonding interactions involving the polar lipid headgroups. In addition, asymmetric crowder loading (e.g., PEG8k–DEX500k on either side of the membrane) resulted in transmembrane osmotic pressure gradients that either enhanced or degraded the ionic conduction through the pores.

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

Fourier method for 3-dimensional data fusion of X-ray Computed Tomography and ultrasound

X-ray Computed Tomography (CT) is essential for nondestructive inspection of many manufactured components but is susceptible to various forms of artifacts and noise. In particular, multi-detector row cone-beam CT systems can suffer from so called “cone-beam” artifacts and partial volume effects, particularly on planar edges at the periphery of the field of view in the cone angle dimension. Uni-directional ultrasonic testing methods generally have extremely accurate in-plane depth resolution but poorer lateral resolution due to physical and geometric constraints. This paper presents a novel technique called Computed Tomographic Fusion (CT-F) which uses three-dimensional Fourier filtering to combine x-ray cone-beam CT reconstructions and ultrasound data in the frequency space. The result is a single image with improved accuracy and quality. CT-F mitigates artifacts while allowing for rapid, accurate characterization of large three-dimensional CT volumes. Finally, using simulations and experiments, we demonstrate artifact reduction and edge contrast improvement in volumetric reconstructions.

42 ENGINEERING↗
DOE OSTI2023

The role of cellular structure, non-equilibrium eutectic phases and precipitates on quasi-static strengthening mechanisms of as-built AlSi10Mg parts 3D printed via laser powder bed fusion

The quasi-static loading strengthening mechanism in the as-built state of an AlSi10Mg alloy 3D-printed via Laser Powder Bed Fusion (LPBF) was thoroughly identified and quantified using state-of-the-art electron microscopy and synchrotron X-ray diffraction techniques. The yield strength was comprehensively modelled through an in-depth characterization and quantification of the microstructural features as well as their effective volumes for strengthening. In particular, the non-equilibrium eutectic network was characterized with a two-fold structure: cell boundary particles as well as intracellular lamellar/fibrous networks, each consisting of discrete phases exhibiting a thru-thickness compositional gradient, a semi-coherent interface with the matrix and an abundance of crystal defects such as nano-sized sub-grains, microstrains and stacking faults. Further, these altogether made the eutectic phase the most potent contributor to the yield strength accounting for ~30–40% of the estimated value (i.e., cell boundary and eutectic network strengthening combined). Precipitates strengthening was identified as the second most potent mechanism via a shearing process only. Moreover, the presented methodology was able to capture the effect of LPBF processing variables on the individual strengthening contributions, e.g., the effect of a lower laser scanning speed on increasing the cell size as well as the mean precipitate size, which are shown to exhibit opposing impacts on strengthening.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Heat conduction in an irregular magnetic field. Part 2. Heat transport as a measure of the effective non-integrable volume

Given the large anisotropy of transport processes in magnetized plasmas, the magnetic field structure can strongly impact heat diffusion: magnetic surfaces and cantori form barriers to transport while chaotic layers and island structures can degrade confinement. When a small but non-zero amount of perpendicular diffusion is included, the structure of the magnetic field becomes less important, allowing pressure gradients to be supported across chaotic regions and island chains. We introduce a metric for the effective volume over which the local parallel diffusion dominates based on the solution to the anisotropic heat diffusion equation. To validate this metric, we consider model fields with a single island chain and a strongly chaotic layer for which analytic predictions of the relative parallel and perpendicular transport can be made. We also analyse critically chaotic fields produced from different sets of perturbations, highlighting the impact of the mode number spectrum on the heat transport. Our results indicate that this metric coincides with the effective volume of non-integrability in the limit $\kappa _{\perp } \rightarrow 0$ , where $\kappa_{\perp}$ is the perpendicular diffusion coefficient. We propose that this metric be used to assess the impact of non-integrability on the heat transport in stellarator equilibria.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

A generalized analytical energy balance model for evaluating agglomeration from a binary collision of wet particles

Agglomeration of wet particles, i.e., particles coated with a thin liquid layer, is a common phenomenon in many processes like fluidized bed combustion of low rank fuels. The availability of an agglomeration model that can evaluate the outcome of a binary collision between wet particles differing in solid particle properties, liquid layer thicknesses, and initial collision (impact) speeds is essential for obtaining a comprehensive understanding on the existing processes experiencing wet particle agglomeration or for a successful development of new processes with high chances of wet particle agglomeration. This study presents a generalized agglomeration model on the basis of energy conservation before and after collision when colliding wet particles may differ in solid particle properties, liquid layer thicknesses, and impact speeds. The model was established based on the approximate values of energy losses that may happen during the collision. It incorporates body forces, solid-solid contacting, liquid capillary, and viscous contributions, as well as the liquid bridge volume effect. Predictions of the new model for collision outcomes of identical wet particles were like those from an analytical energy balance model developed recently by the group for identical wet particles. We also validated the new model by experimental data from literature. The results of a collision direction analysis indicated that the direction often has a minimal effect on the collision outcome in many practical scenarios. The results of Monte Carlo uncertainty analyses with the new model revealed that proper estimations of impact speed, under capillary limiting conditions, and thickness of coating layers and asperity heights, under viscous limiting conditions, are critical for the realistic prediction of collision outcomes at impact speeds close to critical impact speed, i.e., the minimum particle speed required for the particles to rebound.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Correlating Broadband Photoluminescence with Structural Dynamics in Layered Hybrid Halide Perovskites

The emission of white light from a single material is atypical and is of interest for solid-state lighting applications. Broadband light emission has been observed in some layered perovskite derivatives, A 2 PbBr 4 (A = R-NH 3 + ), and correlates with static structural distortions corresponding to out-of-plane tilting of the lead bromide octahedra. While materials with different organic cations can yield distinct out-of-plane tilts, the underlying origin of the octahedral tilting remains poorly understood. Using high energy resolution (e.g., quasi-elastic) neutron scattering, this contribution details the rotational dynamics of the organic cations in A 2 PbBr 4 materials where A = n-butylammonium (nBA), 1,8-diaminooctammonium (ODA), and 4-aminobutyric acid (GABA). The organic cation dynamics differentiate (nBA) 2 PbBr 4 from (ODA)PbBr 4 or (GABA) 2 PbBr 4 in that the larger spatial extent of dynamics of nBA yields a larger effective cation radius. The larger effective volume of the nBA cation in (nBA) 2 PbBr 4 yields a closer to ideal A-site geometry, preventing the out-of-plane tilt and broadband luminescence. In all three compounds, we observe hydrogen dynamics attributed to rotation of the ammonium headgroup and at a time scale faster than the white light photoluminescence studied by time-correlated single photon counting spectroscopy. This supports a previous assignment of the broadband emission as resulting from a single ensemble, such that the emissive excited state experiences many local structures faster than the emissive decay. Furthermore, the findings presented here highlight the role of the organic cation and its dynamics in hybrid organic–inorganic perovskites and white light emission.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Alloying multiple halide perovskites on the same sublattice in search of stability and target band gaps

Single-component halide perovskites (HPs) rarely satisfy all the necessary criteria for optoelectronic applications, such as achieving an optimal band gap while maintaining high chemical and structural stability. Alloying halide perovskites has emerged as a promising strategy, not only to enhance stability but also to fine-tune their electronic and optical properties. In this work, we explore multiple degrees of freedom in alloy design, considering different substitution sublattices sites (A, B, or X in ABX3 perovskites), various chemical species (isovalent and hetero-valent elements), and multi-component compositions on a given sublattice. Using first-principles calculations based on density functional theory (DFT), we investigate how compositional variations influence the electronic (band gap) and structural properties (mixing enthalpy) of HP alloys. Our approach employs the polymorphous cell model, allowing full local relaxation which breaks local symmetry while preserving global cubic symmetry—an essential framework for accurately modeling HPs. Our results reveal that X-site mixing (halogen substitution) primarily affects the valence band maximum, allowing target band gap engineering. Additionally, variations in halogen radii introduce internal strain through octahedral distortions, influencing the mixing enthalpy. A-site substitution, while not directly contributing to the band edge states, modifies structural stability via volume effects, indirectly impacting the band gap. B-site alloying plays a dominant role in band gap modulation, leading to either positive or negative band gap bowing. Specifically, isovalent B-site mixing (Sn–Pb) induces strong positive bowing, where the alloy band gap is smaller than the average gap of parent compounds, whereas hetero-valent mixing (Cd–Pb) results in pronounced negative bowing. As an aside, we investigate the competition between the excess energy of disordered alloys vs. that of long-range ordered double perovskites of the same compositions, seeking examples of ordered phases emerging from disordered alloys. Furthermore, our findings provide fundamental insights into the electronic and structural behavior of HP alloys, offering valuable design principles for the development of stable and efficient materials for next-generation photovoltaic and optoelectronic devices.

14 SOLAR ENERGY↗
DOE OSTI2021

X-ray diffraction and equation of state of the C–S–H room-temperature superconductor

X-ray diffraction indicates that the structure of the recently discovered carbonaceous sulfur hydride (C–S–H) room-temperature superconductor is derived from previously established van der Waals compounds found in the H 2 S–H 2 and CH 4 –H 2 systems. Crystals of the superconducting phase were produced by a photochemical synthesis technique, leading to the superconducting critical temperature T c of 288 K at 267 GPa. X-ray diffraction patterns measured from 124 to 178 GPa, within the pressure range of the superconducting phase, are consistent with an orthorhombic structure derived from the Al 2 Cu-type determined for (H 2 S) 2 H 2 and (CH 4 ) 2 H 2 that differs from those predicted and observed for the S–H system at these pressures. The formation and stability of the C–S–H compound can be understood in terms of the close similarity in effective volumes of the H 2 S and CH 4 components, and denser carbon-bearing S–H phases may form at higher pressures. Furthermore, the results are crucial for understanding the very high superconducting T c found in the C–S–H system at megabar pressures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗