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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Libration of hydroxyl groups in layered aluminum (oxy)hydroxides and other material analogs: insights from inelastic neutron scattering and theory

We analyzed the hydroxyl librational signatures of five structurally related aluminum (oxy)hydroxides, using inelastic neutron scattering (INS) and plane-wave lattice dynamics simulations. A clear trend across these aluminum-containing phases illustrates the relationship between hydrogen bonding, local atomic structure, and the spectral location and profile of the librational bands. The INS spectra have been compared to previous optical spectroscopy and computational studies, highlighting the complementary nature of the INS technique. Taking into account other structurally or chemically related material analogs, we have identified a correlation between a blueshift (to higher energy) of the upper librational band edge and the geometry of the hydrogen bond interactions, mirroring (with opposite correlation) the well-known redshift in the intramolecular O–H stretching energy with increasing hydrogen bond strength. For hydroxyl groups that do not participate in hydrogen bonding effectively, the bending librations occur at lower energies and hybridize with metal–oxygen lattice modes. Standard density functional theory approximations, including dispersion corrections, struggle to correctly predict vibrational frequencies of motions dominated by H but perform well for metal–oxygen modes, allowing us to make detailed mode assignments in several cases, including a demonstration of how layer-to-layer disorder in boehmite hydrogen bond orientations is reflected in the sharp but minor low energy peaks (at ∼70–80 meV) of the INS spectrum.

Wang, Hsiu-Wen [Oak Ridge National Laboratory (ORN↗
DOE OSTI2021

Binding of noble gas atoms by superhalogens

Because of their closed shells, noble gas (Ng) atoms (Ng = Ne, Ar, Kr, and Xe) seldom take part in chemical reactions, yet finding such mechanisms not only is of scientific interest but also has practical significance. Following a recent work by Mayer et al. [Proc. Natl. Acad. Sci. U. S. A. 116, 8167–8172 (2019)] on the room temperature binding of Ar to a superelectrophilic boron site embedded in a negative ion complex, B 12 (CN) 11 - , we have systematically studied the effect of cluster size and terminal ligands on the interaction of Ng by focusing on B 12 X 11 (Ng) (X = H, CN, and BO) and B 12 X 10 (Ng) 2 (X = CN and BO) whose stabilities are governed by the Wade–Mingos rule and on C 5 BX 5 (Ng) (X = H, F, and CN) and C 4 B 2 (CN) 4 (Ng) 2 whose stabilities are governed by the Huckel’s aromaticity rule. Our conclusion, based on density functional theory, is that both the cluster size and the terminal ligands matter—the interaction between the cluster and the Ng atoms becomes stronger with increasing cluster size and the electron affinity of the terminal ligands. Our studies also led to a counter-intuitive finding—removing multiple terminal ligands can enable electrophilic centers to bind multiple Ng atoms simultaneously without compromising their binding strength.

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

Spin-dependent dark matter scattering in quasi-two-dimensional magnets

We study the prospects of detecting dark matter coupled to the spin of the electron, such that it may scatter and excite magnons—collective excitations of electronic spins. We show that materials exhibiting long-range magnetic order where the spins are coupled only along a plane may act as directional dark matter detectors. These quasi-two-dimensional materials possess anisotropic dispersion relations and structure functions which induce a sidereal modulation in the excitation rate. We calculate the expected signal rate for some candidate (anti)ferromagnets, demonstrating a possible route to the direct detection of spin-dependent dark matter in the keV to MeV mass range.

Dark matter direct detection↗
DOE OSTI2023

Investigating the eco‐evolutionary response of microbiomes to environmental change

Abstract Microorganisms are the primary engines of biogeochemical processes and foundational to the provisioning of ecosystem services to human society. Free‐living microbial communities (microbiomes) and their functioning are now known to be highly sensitive to environmental change. Given microorganisms' capacity for rapid evolution, evolutionary processes could play a role in this response. Currently, however, few models of biogeochemical processes explicitly consider how microbial evolution will affect biogeochemical responses to environmental change. Here, we propose a conceptual framework for explicitly integrating evolution into microbiome–functioning relationships. We consider how microbiomes respond simultaneously to environmental change via four interrelated processes that affect overall microbiome functioning (physiological acclimation, demography, dispersal and evolution). Recent evidence in both the laboratory and the field suggests that ecological and evolutionary dynamics occur simultaneously within microbiomes; however, the implications for biogeochemistry under environmental change will depend on the timescales over which these processes contribute to a microbiome's response. Over the long term, evolution may play an increasingly important role for microbially driven biogeochemical responses to environmental change, particularly to conditions without recent historical precedent.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Transport of 12 GeV positron beams at Ce+BAF

Jefferson Lab (JLab) is developing a concept to upgrade the Continuous Electron Beam Accelerator Facility (CEBAF) to additionally deliver spin-polarized continuous-wave positron beams for its nuclear physics program users (Ce+BAF 12 GeV). The concept involves repurposing the Low Energy Recirculator Facility (LERF) at JLab as a dual injector, first producing 100-300 MeV spin-polarized electron beams which are subsequently used for the generation and formation of 123 MeV continuous-wave positron beams. The positron beams are transported to CEBAF and injected for acceleration up to 12 GeV, tailored to the requirements of its four experimental halls. Given the higher emittance of the secondary positron beams, the CEBAF optics are optimized for low dispersion and low beta functions to enhance transmission within the Ce+BAF acceptance limits and with an R56 to manage the positron beams bunch length and energy spread. Potential bottlenecks are being investigated through both optical modeling and measurements using an electron beam, as well as degraded electron beams, to map the 6d acceptance of CEBAF as it is today. This presentation shares preliminary results from multi-particle tracking simulations of the positron beam up to 12 GeV, including spatial, momentum, and spin characteristics, and explores the feasibility of delivering beams simultaneously to multiple experimental halls via extraction optics.

Accelerator Physics↗
DOE OSTI2024

High Char Yield and Flowable Preceramic Resin Enabled with the Monomer Functionalized SiC Particle

Ceramic matrix composites (CMCs) are used in diverse high temperature applications; however, manufacturing CMCs is highly time consuming and costly. We address this challenge by introducing a methodology for fabricating CMCs using an innovative composite preceramic resin. This composite resin contains 40% mass loading of SiC particles, which are chemically functionalized with a resin monomer. The functionalization facilitates a homogenous dispersion of SiC particles within the resin matrix, resulting in high char yield (83.6%) and enhanced impregnation efficiency through reduced melt viscosity, ~10 Pa.s for relevant shear rates. This breakthrough represents a significant stride towards developing a more economically viable and efficient manufacturing process for CMCs.

14 SOLAR ENERGY↗
DOE OSTI2023

Design of Zeolitic Imidazolate Framework-8-Functionalized Capacitive Micromachined Ultrasound Transducer Gravimetric Sensors for Gas and Hydrocarbon Vapor Detection

A capacitive micromachined ultrasound transducer (CMUT) was engineered and functionalized with zeolitic imidazolate framework-8 (ZIF-8) dispersed in a photoresist AZ1512HS (AZ) matrix to function as a gravimetric gas sensor. The sensor response was recorded in the presence of nitrogen, argon, carbon dioxide, and methane gases as well as water, acetylene, a propane/butane mixture, n-hexane, gasoline, and diesel vapors. The photoresist matrix alone was found to have a negligible response to all the gases and vapors, except for water vapor. No visible difference in sensor response was detected when switching from nitrogen to methane gas. However, a strong shift in the sensor resonance frequency was observed when exposed to higher hydrocarbons, ranging from 1 kHz for acetylene to 7.5 kHz for gasoline. Even longer-chain hydrocarbons, specifically kerosene and more so diesel, had a significantly reduced sensor frequency shift compared with gasoline. Sensors functionalized with a thin film of AZ+ZIF-8 demonstrated higher sensitivity in their response to a hydrocarbon molecular mass than without functionalization.

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

Intermediate-mass Early-type Disk Galaxies in the Virgo Cluster. II. Near-Infrared Spectra and Evidence for Differences in Evolution

We discuss near-infrared (NIR) slit spectra of six early-type disk galaxies in the Virgo Cluster that were examined previously at visible/red wavelengths. Despite having similar intrinsic luminosities, colors, and morphologies, the NIR spectrophotometric properties of these galaxies indicate that they are not a homogeneous ensemble differing only in terms of luminosity-weighted age and metallicity. While the depth of the CO(2,0) band is consistent with the centers of these galaxies having solar or slightly sub-solar luminosity-weighted metallicities, galaxy-to-galaxy variations in the depth of the Na i 2.21 μm doublet are found, with Na i2.21 μm lines in three galaxies (NGC 4491, NGC 4584, and NGC 4620) that are deeper than those predicted for a solar chemical mixture and a solar-neighborhood mass function. In contrast, the Ca i2.26 μm triplet shows good galaxy-to-galaxy agreement but tends to be deeper than the model prediction. Considering the depth of the NaD lines, the deep Na i2.21 μm lines are tentatively attributed to a bottom-heavy mass function. This is counter to observed trends between mass function slope and velocity dispersion, and so the possibility of a super-solar [Na/Fe] is also discussed. Two of the three galaxies with deep Na i 2.21 μm (NGC 4584 and NGC 4620) have Sérsic exponents that are consistent with a classical bulge. As for NGC 4491, its central NIR spectrum contains prominent emission lines. The relative strengths of Brγ and H{sub 2}S(1), the presence of [Fe ii] emission, and the mid-infrared spectral-energy distribution are all consistent with intense recent star formation near the center of that galaxy. The NIR spectrum of NGC 4584 is devoid of line emission in the NIR, suggesting that star formation does not power the emission detected at visible wavelengths from that galaxy. Wavelengths that contain the Ballick–Ramsey C{sub 2} band at 1.76 μm are matched by moderately metal-poor E-MILES model spectra with an age of 2 Gyr. The radial age trends in these galaxies are in the opposite sense to those in late-type disk galaxies, and it is concluded that they have evolved in a cluster environment for at least several Gyr.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Version 2.0.0 - M-SPARC: Matlab-Simulation Package for Ab-initio Real-space Calculations

M-SPARC is a Matlab code for performing ab initio Kohn–Sham Density Functional Theory simulations. Version 2.0.0 of the software further extends its capability to include relativistic effects, dispersion interactions, and advanced semilocal/nonlocal exchange–correlation functionals. These features significantly increase the fidelity of first principles calculations that can be performed using M-SPARC.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

A Lagrangian perturbation theory in the presence of massive neutrinos

We develop a Lagrangian Perturbation Theory (LPT) framework to study the clustering of cold dark matter (CDM) in cosmologies with massive neutrinos. We follow the trajectories of CDM particles with Lagrangian displacements fields up to third order in perturbation theory. Once the neutrinos become non-relativistic, their density fluctuations are modeled as being proportional to the CDM density fluctuations, with a scale-dependent proportionality factor. This yields a gravitational back-reaction that introduces additional scales to the linear growth function, which is accounted for in the higher order LPT kernels. Through non-linear mappings from Eulerian to Lagrangian frames, we ensure that our theory has a well behaved large scale behavior free of unwanted UV divergences, which are common when neutrino and CDM densities are not treated on an equal footing, and in resummation schemes that manifestly break Galilean invariance. We use our theory to construct correlation functions for both the underlying matter field, as well as for biased tracers using ConvolutionLPT. Redshift-space distortions effects are modeled using the Gaussian Streaming Model. When comparing our analytical results to simulated data from the Quijote 1 simulation suite, we find good accuracy down to r = 20 Mpc h -1 at redshift z = 0.5, for the real space and redshift space monopole particle correlation functions with no free parameters. The same accuracy is reached for the redshift space quadrupole if we additionally consider an effective field theory parameter that shifts the pairwise velocity dispersion. For modeling the correlation functions of tracers we adopt a simple Lagrangian biasing scheme with only density and curvature operators, which we find sufficient to reach down to r = 20 Mpc h -1 when comparing to simulated halos.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Discrepant wear behavior of carbon nanotubes (CNTs) and dispersant in four-ball unidirectional and ball-on-flat reciprocating sliding tests

Carbon nanotubes (CNTs), basically rolled graphene sheets, have been studied lately as oil additives in the literature. However, we observed discrepant impact of CNTs on wear protection from two common tribological tests, four-ball unidirectional sliding and high frequency reciprocating rig (HFRR) ball-on-flat reciprocating sliding. To gain a stable suspension and dispersion of the CNTs in the oil, the CNT surface was functionalized with a phenyl ligand and a dispersant, polyisobutylene succinimide (PIBSI), was added. In the four-ball test, PIBSI alone failed to protect the surface but the CNTs effectively reduced the wear loss. The observations in the HFRR test however were the opposite: the PIBSI alone provided strong wear reduction but the CNTs had no positive impact. Here, such a discrepancy was hypothetically attributed to the different wear protection mechanisms by the PIBSI and CNTs which responded distinctively under different testing conditions. Additional unidirectional and reciprocating sliding tests with matching Hertzian contact pressures were able to validate the hypothesis. Worn surface morphological examination and tribofilm chemical analysis further supported the proposed wear mechanisms. Fundamental understanding gained in this study provides insights into the potential benefits and limitations of using CNTs in lubrication.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Density Functionals for Hydrogen Storage: Defining the H2Bind275 Test Set with Ab Initio Benchmarks and Assessment of 55 Functionals

Efficient and high-capacity storage materials are indispensable for a hydrogen-based economy. In silico tools can accelerate the process of discovery of new adsorbent materials with optimal hydrogen adsorption enthalpies. Density functional theory is well-poised to become a very useful tool for enabling high-throughput screening of potential materials. In this work, we have identified density functional approximations that provide good performance for hydrogen binding applications following a two-pronged approach. First, we have compiled a data set (H2Bind275) that comprehensively represents the hydrogen binding problem capturing the chemical and mechanistic diversity in the binding sites encountered in hydrogen storage materials. We have also computed reference interaction energies for this data set using coupled-cluster theory. Second, we have assessed the performance of 55 density functional approximations for predicting H 2 interaction energies and have identified two hybrid density functionals (ωB97X-V and ωB97M-V), two double hybrid density functionals (DSD-PBEPBE-D3(BJ) and PBE0-DH), and one semilocal density functional (B97M-V) as the best performing ones. We have recommended the addition of empirical dispersion corrections to systematically underbinding density functionals such as revPBE, BLYP, and B3LYP for improvements in performance at negligible additional cost. We have also recommended the usage of the def2-TZVPP basis set as it represents a good compromise between accuracy and cost, limiting the finite basis set errors to less than 1 kJ/mol.

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

Nonlinear optics from hybrid dispersive orbits

Here in this paper we expand the technique of characterizing nonlinear optics from off-energy closed orbits (NOECO) to cover harmonic sextupoles in storage rings. The existing NOECO technique has been successfully used to correct the chromatic sextupole errors on the MAX-IV machine (Olsson et al., 2020), however, it does not account for harmonic sextupoles, which are still widely used on many other machines. By generating vertical dispersion with chromatic skew quadrupoles, a measurable chromatic function dependence on harmonic sextupoles can be observed on hybrid dispersive orbits. Proof of concept of this technique was accomplished by simulations and beam measurements on the National Synchrotron Light Source II (NSLS-II) storage ring.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Unified Wind-Wave Growth and Spectrum Functions for All Water Depths: Field Observations and Model Results

Abstract Wind-wave development is governed by the fetch- or duration-limited growth principle that is expressed as a pair of similarity functions relating the dimensionless elevation variance (wave energy) and spectral peak frequency to fetch or duration. Combining the pair of similarity functions, the fetch or duration variable can be removed to form a dimensionless function of elevation variance and spectral peak frequency, which is interpreted as the wave energy evolution with wave age. The relationship is initially developed for quasi-neural stability and quasi-steady wind forcing conditions. Further analyses show that the same fetch, duration, and wave-age similarity functions are applicable to unsteady wind forcing conditions, including rapidly accelerating and decelerating mountain gap wind episodes and tropical cyclone (TC) wind fields. Here it is shown that with the dimensionless frequency converted to dimensionless wavenumber using the surface wave dispersion relationship, the same similarity function is applicable in all water depths. Field data collected in shallow to deep waters and mild to TC wind conditions and synthetic data generated by spectrum model computations are assembled to illustrate the applicability. For the simulation work, the finite-depth wind-wave spectrum model and its shoaling function are formulated for variable spectral slopes. Given wind speed, wave age, and water depth, the measured and spectrum-computed significant wave heights and the associated growth parameters are in good agreement in forcing conditions from mild to TC winds and in all depths from deep ocean to shallow lake. Significance Statement This paper presents a growth function and spectrum model to describe wind-wave development in all water depths. Their applicability covers a wide range of wind forcing conditions including steady, accelerating, decelerating, and tropical cyclone events. Support for the unified spectrum model and growth function is presented with field observations and numerical computations.

Hwang, Paul A.↗
DOE OSTI2023

Nonlinear optics from hybrid dispersive orbits

In this paper we expand the technique of characterizing nonlinear optics from off-energy closed orbits (NOECO) to cover harmonic sextupoles in storage rings. The existing NOECO technique has been successfully used to correct the chromatic sextupole errors on the MAX-IV machine [Olsson et al., Phys. Rev. Accel. Beams 23, 102803], however, it does not account for harmonic sextupoles, which are still widely used on many other machines. By generating vertical dispersion with chromatic skew quadrupoles, a measurable chromatic function dependence on harmonic sextupoles can be observed on hybrid dispersive orbits. Proof of concept of this technique was accomplished by simulations and beam measurements on the National Synchrotron Light Source II (NSLS-II) storage ring.

43 PARTICLE ACCELERATORS↗
DOE OSTI2021

r 2 SCAN-D4: Dispersion corrected meta-generalized gradient approximation for general chemical applications

We combine a regularized variant of the strongly constrained and appropriately normed semilocal density functional with the latest generation semi-classical London dispersion correction. The resulting density functional approximation r 2 SCAN-D4 has the speed of generalized gradient approximations while approaching the accuracy of hybrid functionals for general chemical applications. We demonstrate its numerical robustness in real-life settings and benchmark molecular geometries, general main group and organo-metallic thermochemistry, and non-covalent interactions in supramolecular complexes and molecular crystals. Main group and transition metal bond lengths have errors of just 0.8%, which is competitive with hybrid functionals for main group molecules and outperforms them for transition metal complexes. The weighted mean absolute deviation (WTMAD2) on the large GMTKN55 database of chemical properties is exceptionally small at 7.5 kcal/mol. This also holds for metal organic reactions with an MAD of 3.3 kcal/mol. The versatile applicability to organic and metal–organic systems transfers to condensed systems, where lattice energies of molecular crystals are within the chemical accuracy (errors <1 kcal/mol).

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

Observation of intravalley phonon scattering of 2s excitons in MoSe 2 and WSe 2 monolayers

Abstract We present a high-resolution resonance Raman study of hBN encapsulated MoSe 2 and WSe 2 monolayers at 4 K using excitation energies from 1.6 eV to 2.25 eV. We report resonances with the WSe 2 A2s and MoSe 2 A2s and B2s excited Rydberg states despite their low oscillator strength. When resonant with the 2s states we identify new Raman peaks which are associated with intravalley scattering between different Rydberg states via optical phonons. By calibrating the Raman scattering efficiency and separately constraining the electric dipole matrix elements, we reveal that the scattering rates for k = 0 optical phonons are comparable for both 1s and 2s states despite differences in the envelope functions. We also observe multiple new dispersive Raman peaks including a peak at the WSe 2 A2s resonance that demonstrates non-linear dispersion and peak-splitting behavior that suggests the dispersion relations for dark excitonic states at energies near the 2s state are extremely complex.

Materials Science↗