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At least 1,315 records · Page 73

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DOE OSTI2025

HfNb_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys hafnium-niobium (Hf-Nb). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Hf and Nb. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect BCC lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,029 randomized atomic structures over 31 chemical compositions. Further methodological and structural information is contained in the dataset README.txt file.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Thin and transient meltwater layers and false bottoms in the Arctic sea ice pack—Recent insights on these historically overlooked features

The rapid melt of snow and sea ice during the Arctic summer provides a significant source of low-salinity meltwater to the surface ocean on the local scale. The accumulation of this meltwater on, under, and around sea ice floes can result in relatively thin meltwater layers in the upper ocean. Due to the small-scale nature of these upper-ocean features, typically on the order of 1 m thick or less, they are rarely detected by standard methods, but are nevertheless pervasive and critically important in Arctic summer. Observations during the Multidisciplinary drifting Observatory for the Study of Arctic Climate (MOSAiC) expedition in summer 2020 focused on the evolution of such layers and made significant advancements in understanding their role in the coupled Arctic system. Here we provide a review of thin meltwater layers in the Arctic, with emphasis on the new findings from MOSAiC. Both prior and recent observational datasets indicate an intermittent yet long-lasting (weeks to months) meltwater layer in the upper ocean on the order of 0.1 m to 1.0 m in thickness, with a large spatial range. The presence of meltwater layers impacts the physical system by reducing bottom ice melt and allowing new ice formation via false bottom growth. Collectively, the meltwater layer and false bottoms reduce atmosphere-ocean exchanges of momentum, energy, and material. The impacts on the coupled Arctic system are far-reaching, including acting as a barrier for nutrient and gas exchange and impacting ecosystem diversity and productivity.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS2003

Reactive Resonances in N+N2 Exchange Reaction

Rich reactive resonances are found in a 3D quantum dynamics study of the N + N2 exchange reaction using a recently developed ab initio potential energy surface. This surface is characterized by a feature in the interaction region called Lake Eyring , that is, two symmetric transition states with a shallow minimum between them. An L2 analysis of the quasibound states associated with the shallow minimum confirms that the quasibound states associated with oscillations in all three degrees of freedom in Lake Eyring are responsible for the reactive resonances in the state-to-state reaction probabilities. The quasibound states, mostly the bending motions, give rise to strong reasonance peaks, whereas other motions contribute to the bumps and shoulders in the resonance structure. The initial state reaction probability further proves that the bending motions are the dominating factors of the reaction probability and have longer life times than the stretching motions. This is the first observation of reactive resonances from a "Lake Eyring" feature in a potential energy surface.

Wang, Dunyou↗

NASA NTRS2003

Improved models for the evolution of the Coma cluster of galaxies

The analysis by Fitchett & Webster of the observations of the Coma cluster of galaxies has demonstrated that the center of the Coma Cluster consists of two subclusters. Therefore, it is important to construct realistic dynamical models of a galaxy cluster with two mass centers. Our previous N-body models for the Coma Cluster consisted of point masses or particles with simple interaction properties. In the current paper, we employ a more sophisticated N-body code, which includes dynamical friction, mass exchange, and mergers between galaxies.

Dark↗

DOE OSTI2023

Observation of Low-Lying Isomeric States in 136 Cs: A New Avenue for Dark Matter and Solar Neutrino Detection in Xenon Detectors

We report on new measurements establishing the existence of low-lying isomeric states in 136 Cs using γ rays produced in 136 Xe(p,n) 136 Cs reactions. Here, two states with O(100) ns lifetimes are placed in the decay sequence of the 136 Cs levels that are populated in charged-current interactions of solar neutrinos and fermionic dark matter with 136 Xe. Xenon-based experiments can therefore exploit a delayed-coincidence tag of these interactions, greatly suppressing backgrounds to enable spectroscopic studies of solar neutrinos and dark matter.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Formation of a constructed microbial community in a nutrient-rich environment indicates bacterial interspecific competition

ABSTRACT Understanding the organizational principles of microbial communities is essential for interpreting ecosystem stability. Previous studies have investigated the formation of bacterial communities under nutrient-poor conditions or obligate relationships to observe cooperative interactions among different species. How microorganisms form stabilized communities in nutrient-rich environments, without obligate metabolic interdependency for growth, is still not fully disclosed. In this study, three bacterial strains isolated from the Populus deltoides rhizosphere were co-cultured in complex medium, and their growth behavior was tracked. These strains co-exist in mixed culture over serial transfer for multiple growth-dilution cycles. Competition is proposed as an emergent interaction relationship among the three bacteria based on their significantly decreased growth levels. The effects of different initial inoculum ratios, up to three orders of magnitude, on community structure were investigated, and the final compositions of the mixed communities with various starting composition indicate that community structure is not dependent on the initial inoculum ratio. Furthermore, the competitive relationships within the community were not altered by different initial inoculum ratios. The community structure was simulated by generalized Lotka-Volterra and dynamic flux balance analysis to provide mechanistic predictions into emergence of community structure under a nutrient-rich environment. Metaproteomic analyses provide support for the metabolite exchanges predicted by computational modeling and for highly altered physiologies when microbes are grown in co-culture. These findings broaden our understanding of bacterial community dynamics and metabolic diversity in higher-order interactions and could be significant in the management of rhizospheric bacterial communities. IMPORTANCE Bacteria naturally co-exist in multispecies consortia, and the ability to engineer such systems can be useful in biotechnology. Despite this, few studies have been performed to understand how bacteria form a stable community and interact with each other under nutrient-rich conditions. In this study, we investigated the effects of initial inoculum ratios on bacterial community structure using a complex medium and found that the initial inoculum ratio has no significant impact on resultant community structure or on interaction patterns between community members. The microbial population profiles were simulated using computational tools in order to understand intermicrobial relationships and to identify potential metabolic exchanges that occur during stabilization of the bacterial community. Studying microbial community assembly processes is essential for understanding fundamental ecological principles in microbial ecosystems and can be critical in predicting microbial community structure and function.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2026

Molecular insights into CO 2 -to-bicarbonate transformation in functionalized anion exchange ionomers for electrochemical separations

Bipolar membrane (BPM) electrochemical processes are a promising platform for carbon dioxide (CO 2 ) separations, but the molecular level thermodynamic and kinetic understanding of CO 2 -to-bicarbonate (HCO 3 − ) transformation remain poorly understood. This study employs a multiscale computational approach to systematically explore the adsorption and reactive transformation of CO 2 in five anion exchange ionomer systems. Classical molecular dynamics (MD) simulation results demonstrate that polymers with imidazolium groups significantly reduce CO 2 diffusion and enhance (OH − )–CO 2 interactions due to stronger electrostatic and π-interactions. Compared to the commonly used quaternary ammonium ionomers, imidazolium-functionalized ionomers show improved CO 2 proximity and interaction strength. Ab initio MD and density functional theory (DFT) calculations reveal that the benzyl-substituted imidazolium (IM-Ben) substantially reduces the energy barrier for HCO 3 − formation (∼72 meV lower) compared to the alkyl-substituted IM-nBu, while also mitigating imidazolium deprotonation under moderate hydration conditions. Transition state analysis shows IM-Ben forms more extensive hydrogen-bonding networks, which stabilize the transition state structure and contribute to a lower energy barrier for bicarbonate formation. These findings highlight the advantage of the adjacent benzyl moiety in enabling efficient CO 2 -to-bicarbonate transformation via hydrated hydroxide ion counterions, offering mechanistic insights and clear molecular design principles for optimizing anion exchange ionomers at bipolar membrane interfaces for electrochemical CO 2 separation applications.

Bipolar membranes, Reactive transformation of CO2,↗

NASA NTRS2002

Quantal Study of the Exchange Reaction for N + N2 using an ab initio Potential Energy Surface

The N + N2 exchange rate is calculated using a time-dependent quantum dynamics method on a newly determined ab initio potential energy surface (PES) for the ground A" state. This ab initio PES shows a double barrier feature in the interaction region with the barrier height at 47.2 kcal/mol, and a shallow well between these two barriers, with the minimum at 43.7 kcal/mol. A quantum dynamics wave packet calculation has been carried out using the fitted PES to compute the cumulative reaction probability for the exchange reaction of N + N2(J=O). The J - K shift method is then employed to obtain the rate constant for this reaction. The calculated rate constant is compared with experimental data and a recent quasi-classical calculation using a LEPS PES. Significant differences are found between the present and quasiclassical results. The present rate calculation is the first accurate 3D quantal dynamics study for N + N2 reaction system and the ab initio PES reported here is the first such surface for N3.

Wang, Dunyou↗

DOE OSTI2026

EXCHANGE Campaign 2 - Microbial Biomass Collapse (EC2-MBC): Carbon Availability Under Prolonged Flooding in Mid-Atlantic and Great Lakes Coastal Ecosystems

Our collective research focus is on investigating the interaction between carbon availability and microbial demands during prolonged flooding. Through laboratory experiments utilizing freshly collected soil samples from diverse transition zone environments, we aim to simulate flooding and understand the mechanisms governing carbon cycling under anoxic conditions. Our primary objective is to elucidate how carbon becomes available to microbes and how they utilize it, discerning between maintenance and investment processes. By examining soils from regions with differing native redox conditions, our aim is to gain comprehensive insights into carbon dynamics across various soil types. Future data types will be added to the ESS-DIVE data package as they are completed and will be version-controlled in the Change History section of EC2_MBC_README.pdf. This data package includes: EC2_MBC_README.pdf flmd.csv dd.csv EC2_SampleIdentificationKey.csv EC2_SoilMoistureKey.csv Processed_GHGFlux_Entisols.csv Processed_GHGFlux_Inceptisols.csv Processed_GHGFlux_Ultisols.csv Processed_Porewater_Iron_II.csv Processed_Porewater_Nutrients.csv Processed_Porewater_Sulfate.csv Processed_Probe_Measurements.csv Processed_Soil_HydrolyticEnzymes.csv Processed_Soil_MicrobialCN.csv Processed_Soil_NPOC_TN_SaltExtracted.csv Processed_Soil_NPOC_TN_WaterExtracted.csv Processed_Soil_Nutrients_OlsenPExtracted.csv Processed_Soil_Nutrients_SaltExtracted.csv Processed_Soil_Nutrients_WaterExtracted.csv Processed_DO_Probe.zip Processed_Temperature_Probe.zip

Carbon Cycling↗

DOE OSTI2022

Microsized Pore Structure Determination in EPDM Rubbers Using High-Pressure 129 Xe NMR Techniques

Microsized pore parameters, such as pore size and distance between pores in a series of model EPDM rubbers, were determined in situ under the pressure of 500 psi using 129 Xe nuclear magnetic resonance (NMR) techniques: spin–lattice (T 1 ) and spin–spin (T 2 ) relaxation measurements, pulsed-field gradient (PFG) NMR, and two-dimensional exchange spectroscopy (2D EXSY). The T 1 /T 2 (>>1) ratio for the xenon confined in the pores is larger than that for nonconfined free xenon. This suggests that almost the entire pore surface interacts with xenon atoms like a closed pore. While these pores still connect each other through very narrow diffusion/exchange channels, it is possible to observe the echo decay in PFG-NMR and cross-peaks in 2D EXSY. The results show that both diffusion (D pore ≈ 2.1 × 10 –10 m 2 /s) and exchange (exchange rate, τ exch = a few tens of milliseconds) of xenon between a pore within the material and outer surface are prolonged. The exchange distances (l), which correspond to the xenon gas penetration depth, were estimated to be 70–100 μm based on the measured diffusion coefficients and exchange rate (1/τ exch ). NMR diffraction analysis reveals that pore size (a) and pore distance (b) are on the order of magnitude of micrometers and tens of micrometers, while the diffusion coefficients of xenon gas in the diffusion channels (D eff ) are about 10 –8 m 2 /s. Overall, this study suggests that the pores with a few micrometers connected through very narrow flowing channels with the length of several tens of micrometers are developed 70 to 100 μm below the rubber surface. Furthermore, the overall steady-state diffusion of xenon is slower, approximately 2 orders of magnitudes, than the diffusion in the channel between the pores. Finally, the pore and exchange distances correlated with the composition of rubbers showed that the properties of EPDM rubber as a high-pressure gas barrier could be improved by reducing the size of cracks and the depth of gas penetration by the addition of both carbon black and silica fillers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Strong Coupling of Iridium and Boron–Carbon-Nitride Support for Enhanced Acidic Water Oxidation

Supporting iridium (Ir)-based materials on stable and suitable substrates is an efficient strategy to improve their catalytic performance for the oxygen evolution reaction (OER) in harsh acidic environments. Herein, we report a series of Ir catalysts supported on boron–carbon-nitride (BCN), denoted as Ir/BCN. Detailed experiments combined with density functional theory calculations demonstrate strong interactions between Ir nanoparticles (NPs) and the BCN support, significantly contributing to the improved OER performance. Among the synthesized catalysts, the Ir/BCN-75 catalyst outperforms commercial Ir black and IrO 2 in both half-cell and proton exchange membrane water electrolysis (PEMWE) tests. Specially, the Ir/BCN-75 catalyst achieves a high current density of 2.94 A cm –2 at 1.9 V with a low Ir loading of 0.26 mg cm –2 in PEMWE measurements, exceeding most Ir-based catalysts reported to date. The BCN support interacts strongly with Ir, wherein Ir–N bonding directs the Ir NP growth and enhances electrocatalytic activity, while Ir–B bonding contributes to the stability of the Ir/BCN catalyst.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Enhanced ferromagnetism in monolayer Cr 2 Te 3 via topological insulator coupling

Exchange-coupled interfaces are pivotal in exploiting two-dimensional (2D) ferromagnetism. Due to the extraordinary correlations among charge, spin, orbital and lattice degrees of freedom, layered magnetic transition metal chalcogenides (TMCs) bode well for exotic topological phenomena. Here we report the realization of wafer-scale Cr 2 Te 3 down to monolayer (ML) on insulating SrTiO 3 (111) and/or Al 2 O 3 (001) substrates using molecular beam epitaxy. Robust ferromagnetism persists in the 2D limit. In particular, the Curie temperature T C of 2 ML Cr 2 Te 3 increases from 100 K to ∼120 K when proximitized to topological insulator (TI) (Bi,Sb) 2 Te 3 , with substantially boosted magnetization as observed via polarized neutron reflectometry. Our experiments and theory strongly indicate that the Bloembergen–Rowland interaction is likely universal underlying T C enhancement in TI-coupled magnetic heterostructures. The topological-surface-enhanced magnetism in 2D TMC enables further exchange coupling physics and quantum hybrid studies, including paving the way to realize interface-modulated topological electronics.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Magnons and magnetic fluctuations in atomically thin MnBi 2 Te 4

Electron band topology is combined with intrinsic magnetic orders in MnBi 2 Te 4 , leading to novel quantum phases. Here we investigate collective spin excitations (i.e. magnons) and spin fluctuations in atomically thin MnBi 2 Te 4 flakes using Raman spectroscopy. In a two-septuple layer with non-trivial topology, magnon characteristics evolve as an external magnetic field tunes the ground state through three ordered phases: antiferromagnet, canted antiferromagnet, and ferromagnet. The Raman selection rules are determined by both the crystal symmetry and magnetic order while the magnon energy is determined by different interaction terms. Using non-interacting spin-wave theory, we extract the spin-wave gap at zero magnetic field, an anisotropy energy, and interlayer exchange in bilayers. We also find magnetic fluctuations increase with reduced thickness, which may contribute to a less robust magnetic order in single layers.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Simplified tuning of long-range corrected density functionals for use in symmetry-adapted perturbation theory

Long considered a failure, second-order symmetry-adapted perturbation theory (SAPT) based on Kohn–Sham orbitals, or SAPT0(KS), can be resurrected for semiquantitative purposes using long-range corrected density functionals whose asymptotic behavior is adjusted separately for each monomer. Here, as in other contexts, correct asymptotic behavior can be enforced via “optimal tuning” based on the ionization energy theorem of density functional theory, but the tuning procedure is tedious, expensive for large systems, and comes with a troubling dependence on system size. Here, we show that essentially identical results are obtained using a fast, convenient, and automated tuning procedure based on the size of the exchange hole. In conjunction with “extended” (X)SAPT methods that improve the description of dispersion, this procedure achieves benchmark-quality interaction energies, along with the usual SAPT energy decomposition, without the hassle of system-specific tuning.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2022

A two-component protein condensate of the EGFR cytoplasmic tail and Grb2 regulates Ras activation by SOS at the membrane

We reconstitute a phosphotyrosine-mediated protein condensation phase transition of the ~200 residue cytoplasmic tail of the epidermal growth factor receptor (EGFR) and the adaptor protein, Grb2, on a membrane surface. The phase transition depends on phosphorylation of the EGFR tail, which recruits Grb2, and crosslinking through a Grb2-Grb2 binding interface. The Grb2 Y160 residue plays a structurally critical role in the Grb2-Grb2 interaction, and phosphorylation or mutation of Y160 prevents EGFR:Grb2 condensation. By extending the reconstitution experiment to include the guanine nucleotide exchange factor, SOS, and its substrate Ras, we further find that the condensation state of the EGFR tail controls the ability of SOS, recruited via Grb2, to activate Ras. These results identify an EGFR:Grb2 protein condensation phase transition as a regulator of signal propagation from EGFR to the MAPK pathway.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2026

Collapsing of spin-split Fermi surfaces in the magnetic Weyl semimetal candidate EuAuSb

EuAuSb is a magnetic Weyl semimetal candidate that exhibits in-plane ferromagnetic ordering and a helical magnetic order across the plane at temperatures below 3.9 K. These magnetic characteristics can drive an interaction-induced reconstruction of the Fermi surface. Here, we report a rare instance of Fermi surface splitting and collapsing driven by exchange coupling, as revealed by strongly temperature-dependent quantum oscillation frequencies in EuAuSb. Shubnikov–de Haas measurements reveal two distinct quantum oscillation frequencies (𝐹 𝛼 = 80 T and 𝐹 𝛽 = 165 T) at 2 K. As the temperature increases toward 40 K, the oscillation peaks at these two frequencies gradually merge into a single peak centered around 128 T. This behavior signifies the collapse of the spin-split Fermi surfaces, driven by the weakening of short-range magnetic correlations and the exchange coupling between conduction electrons and local magnetic moments as temperature increases. Furthermore, our results are further supported by density functional theory calculations, angle-resolved photoemission spectroscopy, and magnetization measurements.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1983

Develop and test fuel cell powered on-site integrated total energy systems. Phase 3: Full-scale power plant development

Satisfactory performance is reported for the first three 12-cell sub-stacks of the 5 kW stack rebuild. Early general conclusions are presented from an economic study. Results are reported on a successful 700-hour test of a 3-cell stack in the full-sized configuration (0.33m x 0.56m). Construction of a 5 kW equivalent methanol/steam reformer based on a commercial shell-and-tube heat exchanger was completed. Several test runs are summarized. Preliminary conclusions are presented on the technical and economic aspects of fuel cell/HVAC interaction. Physical data are presented on several dense graphite materials which are candidates for gas-distribution plates. Performance of a new cathode catalyst is reported.

Source record↗

NASA NTRS1987

Communications indices of crew coordination

Verbal exchanges occuring during task execution during full mission two-person simulator flights are used to study the effect of the interactive communication process on crew coordination and performance. The ratio of initiator to response speech is calculated and speech variations are recorded. The results of this study are compared with the findings of Ginnett's (1986) study of leaders. It is shown that low-error crews adopt a standard form of communicating, allowing for the ability to predict one another's behavior, facilitating the coordination process. The higher performance of crews that have flown together before is believed to be due to the increased amount of time for establishing a conventional means of communication.

Kanki, Barbara G.↗