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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

Water confinement in small polycyclic aromatic hydrocarbons

The confinement of water molecules is vital in fields from biology to nanotechnology. The conditions allowing confinement in small finite polycyclic aromatic hydrocarbons (PAHs) are unclear, yet are crucial for understanding confinement in larger systems. Here, we report a computational study of water cluster confinement within PAHs dimers. Our results serve as a model for larger carbon allotropes and for understanding molecular interactions in confined systems. We identified size and structural motifs allowing confinement and demonstrated the motifs in various PAHs systems. Here we show that optimal OH∙∙∙π interactions between water clusters and the PAH dimer permit optimal confinement to occur. However, the lack of such interactions leads to the formation of CH∙∙∙O interactions, resulting in less ideal confinement. Confinement of layered clusters is also possible, provided that the optimal OH∙∙∙π interactions are conserved.

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

Motility of acoustically powered micro-swimmers in a liquid crystalline environment

Suspensions of microswimmers in liquid crystals demonstrate remarkably complex dynamics and serve as a model system for studying active nematics. So far, experimental realization of microswimmers suspended in liquid crystalline media has relied on biological microorganisms that impose strict limitations on the compatible media and makes it difficult to regulate activity. Here, we demonstrate that acoustically powered bubble microswimmers can efficiently self-propel in a lyotropic liquid crystal. The velocity of the swimmers is controlled by the amplitude of the acoustic field. Histograms of swimming directions with respect to the local nematic field reveal a bimodal distribution: the swimmers tend to either fully align with or swim perpendicular to the director field of the liquid crystal, occasionally switching between these two states. The bubble-induced streaming from a swimmer locally melts the liquid crystal and produces topological defects at the tail of the swimmer. Further, we show that the defect proliferation rate increases with the angle between the swimmer's velocity and the local orientation of the director field.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Molybdenum sulphide clusters as redox-active supports for low-valent uranium

The preparation of an actinide substituted cubane cluster, (Cp* 3 Mo 3 S 4 )Cp*UI 2 , and its reduced derivatives are reported. Structural and spectroscopic investigations provide insight into the unique interactions between the actinide and its redox-active molybdenum sulphide metalloligand, serving as a model to study atomically-dispersed, low-valent actinide ions on MoS 2 surfaces. To probe the ability of the assembly to facilitate multielectron small molecule activation, the reactivity of the fully-reduced cluster, (Cp* 3 Mo 3 S 4 )Cp*U, with azobenzene was investigated. Addition of the substrate results in the formation of a cis-bis-imido cluster, (Cp* 3 Mo 3 S 4 )Cp*U(=NPh) 2 . Here, cooperative reactivity between the actinide and redox-active support facilitates the 4e − -reduction of substrate.

Patra, Kamaless↗
DOE OSTI2023

In situ studies of reversible solid–gas reactions of ethylene responsive silver pyrazolates

Solid–gas reactions and in situ powder X-ray diffraction investigations of trinuclear silver complexes {[3,4,5-(CF 3 ) 3 Pz]Ag} 3 and {[4-Br-3,5-(CF 3 ) 2 Pz]Ag} 3 supported by highly fluorinated pyrazolates reveal that they undergo intricate ethylene-triggered structural transformations in the solid-state producing dinuclear silver–ethylene adducts. Despite the complexity, the chemistry is reversible producing precursor trimers with the loss of ethylene. Less reactive {[3,5-(CF 3 ) 2 Pz]Ag} 3 under ethylene pressure and low-temperature conditions stops at an unusual silver–ethylene complex in the trinuclear state, which could serve as a model for intermediates likely present in more common trimer–dimer reorganizations described above. Complete structural data of three novel silver–ethylene complexes are presented together with a thorough computational analysis of the mechanism.

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

Excited state electronic structure of dimethyl disulfide involved in photodissociation at ∼200 nm

Dimethyl disulfide (DMDS), one of the smallest organic molecules with an S–S bond, serves as a model system for understanding photofragmentation in polypeptides and proteins. Prior studies of DMDS photodissociation excited at ∼266 nm and ∼248 nm have elucidated the mechanisms of S–S and C–S bond cleavage, which involve the lowest excited electronic states S 1 and S 2 . Far less is known about the dissociation mechanisms and electronic structure of relevant excited states of DMDS excited at ∼200 nm. Herein we present calculations of the electronic structure and properties of electronic states S 1 –S 6 accessed when DMDS is excited at ∼200 nm. Our analysis includes a comparison of theoretical and experimental UV spectra, as well as theoretically predicted one-dimensional cuts through the singlet and triplet potential energy surfaces along the S–S and C–S bond dissociation coordinates. Finally, we present calculations of spin–orbit coupling constants at the Franck–Condon geometry to assess the likelihood of ultrafast intersystem crossing. We show that choosing an accurate yet computationally efficient electronic structure method for calculating the S 0 –S 6 potential energy surfaces along relevant dissociation coordinates is challenging due to excited states with doubly excited character and/or mixed Rydberg-valence character. Our findings demonstrate that the extended multi-state complete active space second-order perturbation theory (XMS-CASPT2) balances this computational efficiency and accuracy, as it captures both the Rydberg character of states in the Franck–Condon region and multiconfigurational character toward the bond-dissociation limits. In conclusion, we compare the performance of XMS-CASPT2 to a new variant of equation of motion coupled cluster theory with single, double, and perturbative triple corrections, EOM-CCSD(T)(a)*, finding that EOM-CCSD(T)(a)* significantly improves the treatment of doubly excited states compared to EOM-CCSD, but struggles to quantitatively capture asymptotic energies along bond dissociation coordinates for these states.

Rishi, Varun↗
DOE OSTI2022

The role of filamentation in activation and DNA sequence specificity of the sequence-specific endonuclease SgrAI

Filament formation by metabolic, biosynthetic, and other enzymes has recently come into focus as a mechanism to fine-tune enzyme activity in the cell. Filamentation is key to the function of SgrAI, a sequence-specific DNA endonuclease that has served as a model system to provide some of the deepest insights into the biophysical characteristics of filamentation and its functional consequences. Structure-function analyses reveal that, in the filamentous state, SgrAI stabilizes an activated enzyme conformation that leads to accelerated DNA cleavage activity and expanded DNA sequence specificity. The latter is thought to be mediated by sequence-specific DNA structure, protein–DNA interactions, and a disorder-to-order transition in the protein, which collectively affect the relative stabilities of the inactive, non-filamentous conformation and the active, filamentous conformation of SgrAI bound to DNA. Full global kinetic modeling of the DNA cleavage pathway reveals a slow, rate-limiting, second-order association rate constant for filament assembly, and simulations of in vivo activity predict that filamentation is superior to non-filamenting mechanisms in ensuring rapid activation and sequestration of SgrAI's DNA cleavage activity on phage DNA and away from the host chromosome. In vivo studies demonstrate the critical requirement for accelerated DNA cleavage by SgrAI in its biological role to safeguard the bacterial host. Collectively, these data have advanced our understanding of how filamentation can regulate enzyme structure and function, while the experimental strategies used for SgrAI can be applied to other enzymatic systems to identify novel functional roles for filamentation.

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

The Italian Summer Students Program at Fermilab and other US Laboratories: 40 years of education in particle physics and technology

Since 1983 the Italian groups collaborating with Fermilab (US) have been running a 2-month summer training program for Master students. While in the first year the program involved only 4 physics students, in the following years it was extended to engineering students. Many students have extended their collaboration with Fermilab with their Master Thesis and PhD. The program has involved more than 600 Italian students from more than 20 Italian universities. Each intern is supervised by a Fermilab Mentor responsible for the training program. Training programs spanned from Tevatron, CMS, Muon (g-2), Mu2e and SBN (MicroBooNE, Icarus, and SBND) and DUNE design and data analysis, development of particle detectors, design of electronic and accelerator components, development of infrastructures and software for tera-data handling, quantum computing and research on superconductive elements and accelerating cavities. In 2015 the University of Pisa included the program within its own educational programs. Summer Students are enrolled at the University of Pisa for the duration of the internship and at the end of the internship they write summary reports on their achievements. After positive evaluation by a University of Pisa Examining Board, interns are acknowledged 6 ECTS credits for their Diploma Supplement. The program was paused in 2020 and 2021 due to the COVID-19 pandemic, but it resumed in 2022. From 2022 to 2024, a total of 60 students participated in the nine-week training at Fermilab. We are currently organizing the 2025 program. This paper provides an overview of the program, which can serve as a model for other interested laboratories.

Barzi, Emanuela [Ohio State U.]↗
DOE OSTI2020

Many-body reactive force field development for carbon condensation in C/O systems under extreme conditions

In this paper, we describe the development of a reactive force field for C/O systems under extreme temperatures and pressures, based on the many-body Chebyshev Interaction Model for Efficient Simulation (ChIMES). The resulting model, which targets carbon condensation under thermodynamic conditions of 6500 K and 2.5 g cm –3 , affords a balance between model accuracy, complexity, and training set generation expense. We show that the model recovers much of the accuracy of density functional theory for the prediction of structure, dynamics, and chemistry when applied to dissociative condensed phase systems at 1:1 and 1:2 C:O ratios, as well as molten carbon. Our C/O modeling approach exhibits a 104 increase in efficiency for the same system size (i.e., 128 atoms) and a linear system size scalability over standard quantum molecular dynamics methods, allowing the simulation of significantly larger systems than previously possible. We find that the model captures the condensed-phase reaction-coupled formation of carbon clusters implied by recent experiments, and that this process is susceptible to strong finite size effects. Overall, we find the present ChIMES model to be well suited for studying chemical processes and cluster formation at pressures and temperatures typical of shock waves. We expect that the present C/O modeling paradigm can serve as a template for the development of a broader high pressure–high temperature force-field for condensed phase chemistry in organic materials.

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

Surface facet dependence of competing alloying mechanisms

Metal alloys are ubiquitous in many branches of heterogeneous catalysis, and it is now fairly well established that the local atomic structure of an alloy can have a profound influence on its chemical reactivity. While these effects can be difficult to probe in nanoparticle catalysts, model studies using well defined single crystal surfaces alloyed with dopants enable these structure–function correlations to be drawn. The first step in this approach involves understanding the alloying mechanism and the type of ensembles formed. In this study, we examined the atomic structure of RhCu single-atom alloys formed on Cu(111), Cu(100), and Cu(110) surfaces. Our results show a striking difference between Rh atoms alloying in Cu(111) vs the more open Cu(100) and Cu(110) surface facets. Unlike Cu(111) on which Rh atoms preferentially place-exchange with Cu atoms in the local regions above step edges leaving the majority of the Cu surface free of Rh, highly dispersed, homogeneous alloys are formed on the Cu(100) and (110) surfaces. These dramatically different alloying mechanisms are understood by quantifying the energetic barriers for atomic hopping, exchange, swapping, and vacancy filling events for Rh atoms on different Cu surfaces through theoretical calculations. Density functional theory results indicate that the observed differences in the alloying mechanism can be attributed to a faster hopping rate, relatively high atomic exchange barriers, and stronger binding of Rh atoms in the vicinity of step edges on Cu(111) compared to Cu(110) and Cu(100). Furthermore, these model systems will serve as useful platforms for examining structure sensitive chemistry on single-atom alloys.

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

Iodine recombination in xenon solvent: Clusters in the gas to liquid-like state transition

Supercritical fluids (SCFs) have attracted significant attention as solvents for chemical reactions due to their unique properties, such as high diffusivity, low viscosity, and tunable solvation properties. These properties profoundly influence reaction kinetics and are often attributed to the formation of molecular clusters within SCFs. To study the effect of supercritical solvent on chemical reactivity and dynamics of reactions, one needs to understand the dynamics of clusters in supercritical fluid. Extensive experiments on the photodissociation and recombination of iodine in supercritical fluids served as a model system for understanding these effects. Experimental studies have been complemented by theoretical and computational investigations, which mostly employ Monte Carlo or empirical molecular dynamics simulations. However, computational studies using non-reactive force fields and ab initio approaches present challenges in capturing reactive processes at larger scales within supercritical fluids. Here, in this work, we developed the ReaxFF parameters by training against quantum mechanics data. ReaxFF reactive force field based molecular dynamics simulations were performed, studying the dynamics of a xenon solvent and cage effect at different thermodynamic conditions for the iodine recombination reaction. We show that the conditions near the critical point are the optimal conditions to study the cage effect. We show that the average lifetime of xenon clusters ranging between 5 and 11 ps is comparable to iodine geminate recombination. Our simulation results of iodine recombination in xenon solvent demonstrate the higher probability of iodine molecule formation in the presence of xenon clusters. Finally, we show that the supercritical condition exhibits the highest recombination rate for iodine atoms.

Cage effect↗
DOE OSTI2021

BISON: A Flexible Code for Advanced Simulation of the Performance of Multiple Nuclear Fuel Forms

BISON is a nuclear fuel performance application built using the Multiphysics Object-Oriented Simulation Environment (MOOSE) finite element library. One of its major goals is to have a great amount of flexibility in how it is used, including in the types of fuel it can analyze, the geometry of the fuel being modeled, the modeling approach employed, and the dimensionality and size of the models. Fuel forms that can be modeled include standard light water reactor fuel, emerging light water reactor fuels, tri-structural isotropic fuel particles, and metallic fuels. BISON is a platform for research in nuclear fuel performance modeling while simultaneously serving as a tool for the analysis of nuclear fuel designs. Recent research in BISON includes techniques such as the extended finite element method for fuel cracking, exploration of high-burnup light water reactor fuel behavior, swelling behavior of metallic fuels, and central void formation in mixed-oxide fuel. BISON includes integrated documentation for each of its capabilities, follows rigorous software quality assurance procedures, and has a growing set of rigorous verification and validation tests.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2026

Direct inference of nuclear equation-of-state parameters from gravitational-wave observations

The observation of neutron star mergers with gravitational waves (GWs) has provided a new method to constrain the dense-matter equation of state (EOS) and to better understand its nuclear physics. However, inferring nuclear microphysics from GW observations necessitates the sampling of EOS model parameters that serve as input for each EOS used during the GW data analysis. The sampling of the EOS parameters requires solving the Tolman–Oppenheimer–Volkoff (TOV) equations a large number of times—a process that slows down each likelihood evaluation in the analysis on the order of a few seconds. Here, we employ emulators for the TOV equations built using multilayer perceptron neural networks to enable direct inference of nuclear EOS parameters from GW strain data. Our emulators allow us to rapidly solve the TOV equations, taking in EOS parameters and outputting the associated tidal deformability of a neutron star in only a few tens of milliseconds. We implement these emulators in PyCBC to directly infer the EOS parameters using the event GW170817, providing posteriors on these parameters informed solely by GWs. We benchmark these runs against analyses performed using the full TOV solver and find that the emulators achieve speed ups of nearly two orders of magnitude, with negligible differences in the recovered posteriors. Additionally, we constrain the slope and curvature of the symmetry energy at the 90% upper credible interval to be $L$ sym ≲ 106 MeV and $K$ sym ≲ 26 MeV.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Biogeochemical Characteristics of Earth's Volcanic Permafrost: An Analog of Extraterrestrial Environments

This article describes a study of frozen volcanic deposits collected from volcanoes Tolbachik and Bezymianny on the Kamchatka Peninsula, Russia, and Deception Island volcano, Antarctica. In addition, we studied suprasnow ash layers deposited after the 2007 eruptions of volcanoes Shiveluch and Bezymianny on Kamchatka. The main objectives were to characterize the presence and survivability of thermophilic microorganisms in perennially frozen volcanic deposits. As opposed to permafrost from the polar regions, viable thermophiles were detected in volcanic permafrost by cultivation, microscopy, and sequencing. In the permafrost of Tolbachik volcano, we observed methane formation by both psychrophilic and thermophilic methanogenic archaea, while at 37°C, methane production was noticeably lower. Thermophilic bacteria isolated from volcanic permafrost from the Deception Island were 99.93% related to Geobacillus stearothermophilus. Furthermore, our data showed biological sulfur reduction to sulfide at 85°C and even at 130°C, where hyperthermophilic archaea of the genus Thermoproteus were registered. Sequences of hyperthermophilic bacteria of the genus Caldicellulosiruptor were discovered in clone libraries from fresh volcanic ash deposited on snow. Microorganisms found in volcanic terrestrial permafrost may serve as a model for the alien inhabitants of Mars, a cryogenic planet with numerous volcanoes. Thermophiles and hyperthermophiles and their metabolic processes represent a guideline for the future exploration missions on Mars.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Dynamic nitrogen fixation in an aerobic endophyte of Populus

Biological nitrogen fixation by microbial diazotrophs can contribute significantly to nitrogen availability in non-nodulating plant species. In this study of molecular mechanisms and gene expression relating to biological nitrogen fixation, the aerobic nitrogen-fixing endophyte Burkholderia vietnamiensis, strain WPB, isolated from Populus trichocarpa served as a model for endophyte–poplar interactions. Nitrogen-fixing activity was observed to be dynamic on nitrogen-free medium with a subset of colonies growing to form robust, raised globular like structures. Secondary ion mass spectrometry (NanoSIMS) confirmed that N-fixation was uneven within the population. A fluorescent transcriptional reporter (GFP) revealed that the nitrogenase subunit nifH is not uniformly expressed across genetically identical colonies of WPB and that only ~11% of the population was actively expressing the nifH gene. Higher nifH gene expression was observed in clustered cells through monitoring individual bacterial cells using single-molecule fluorescence in situ hybridization. Through 15 N 2 enrichment, we identified key nitrogenous metabolites and proteins synthesized by WPB and employed targeted metabolomics in active and inactive populations. We cocultivated WPB Pnif-GFP with poplar within a RhizoChip, a synthetic soil habitat, which enabled direct imaging of microbial nifH expression within root epidermal cells. We observed that nifH expression is localized to the root elongation zone where the strain forms a unique physical interaction with the root cells. This work employed comprehensive experimentation to identify novel mechanisms regulating both biological nitrogen fixation and beneficial plant–endophyte interactions.

15 N-tracking metabolomics↗
DOE OSTI2021

mRNA SARS-CoV-2 Immunization Confers Robust Antibody Response in Occupational Healthcare Workers and Fosters Workplace Safety

Immunization against Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-CoV-2) is a major step in protecting the healthcare worker beyond standard pandemic precautions and infection control measures. Healthcare workers (HCW) are at high risk for SARS-CoV-2 exposure and infection placing burden on the workplace. Hence, reducing SARS-CoV-2 infection of HCWs serves multiple goals in the occupational health arena. These include protecting the health and safety of the HCW as well as reducing transmission of Coronavirus Disease 2019 (COVID-19) in the clinic and the larger workplace it serves. Furthermore, when HCWs demonstrate appropriate pandemic precautions and health practices, they serve as strategic models for other workers. Here, this modeling represents leadership which can inspire optimism and hope in a workforce beleaguered by the pandemic.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Evidence from transport measurements for YRh 6 Ge 4 being a triply degenerate nodal semimetal

We have investigated magnetotransport properties of YRh 6 Ge 4 , which was recently predicted to be a triply degenerate nodal semimetal. We find it exhibits remarkable signatures of a chiral anomaly, manifested by large negative longitudinal magnetoresistance, the quadratic field dependence of magnetoconductance and the planar Hall effect. Furthermore, we have also observed Shubnikov-de Haas (SdH) quantum oscillations in the magnetoresistivity measurements on this material. The analyses of the SdH data reveal two pointlike Fermi surfaces and these pockets are found to host nearly massless fermions. The small size of these Fermi pockets is in a good agreement with the theoretical prediction that the triply degenerate point in YRh 6 Ge 4 is much closer to the Fermi level than previously demonstrated triply degenerate nodal semimetals such as MoP and WC. These results suggest YRh 6 Ge 4 may serve as a model system to probe exotic properties of three-component fermions and understand their underlying physics.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Spin-flop coupling at L⁢a 0.5 ⁢S⁢r 0.5 ⁢Fe⁢O 3 /L⁢a 0.7⁢ S⁢r 0.3 ⁢Mn⁢O 3 interfaces

Antiferromagnetic (AFM) spintronics offer several benefits compared to their ferromagnetic (FM) counterparts, such as high storage capacity and faster processing speed, however, difficulties in manipulating and detecting the AFM moments impede their implementation. Spin-flop coupling, the interfacial perpendicular coupling between FM and AFM moments, can be utilized to control the orientation of AFM moments with the application of moderate magnetic fields on the scale of tenths of a Tesla. Here, in this work, epitaxial bilayers of AFM La 0.5 Sr 0.5 FeO 3 (LSFO)/FM La 0.7 Sr 0.3 MnO 3 (LSMO) with fixed LSMO thickness (~85 u.c.) and LSFO thicknesses varying from 10 to 50 u.c. were investigated to determine the effect of Sr doping and La 1-x Sr x FeO 3 magnetocrystalline anisotropy on the strength of spin-flop coupling. X-ray magnetic linear dichroism demonstrated that the spin-flop coupling strength decreased with increasing LSFO layer thickness, persisting at a thickness of 50 u.c. (~20 nm). Furthermore, photoemission electron microscopy revealed a domain-by-domain correlation between the FM and AFM domains consistent with the perpendicular orientation dictated by spin-flop coupling. These results demonstrate that LSFO/LSMO bilayers have the potential to serve as a model materials system for AFM spin transport measurements.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Beam-energy dependence of the production of light nuclei in Au + Au collisions

We study in the coalescence model the collision energy dependence of (anti-)deuteron and (anti- )triton production in the most central Au+Au collisions at $\sqrt{s_{NN}} $ = 7.7, 11.5, 19.6, 27, 39, 62.4 and 200 GeV. The needed phase-space distribution of nucleons at the kinetic freeze-out is generated from a new 3D hybrid dynamical model (iEBE-MUSIC) by using a smooth crossover equation of state (EoS) without a QCD critical point. Our model calculations predict that the coalescence parameters of (anti-)deuteron (B 2 (d) and B 2 ($\bar{d}$)) decrease monotonically as the collision energy increases, and the light nuclei yield ratio N t N p /$Nd^{2}_{d}$ remains approximately a constant with respect to the collision energy. These calculated observables fail to reproduce the non-monotonic behavior of the corresponding data from the STAR Collaboration. Without including any effects of the critical point in our model, our results serve as the baseline predictions for the yields of light nuclei in the search for the possible QCD critical points from the experimental beam energy scan of heavy ion collisions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗