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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Mutations in the proximal binding site and F-loop of AdeJ confer resistance to efflux pump inhibitors

Multidrug efflux is one of the major mechanisms of antibiotic resistance in gram-negative bacteria. Inhibitors of efflux pumps potentiate the activities of antibiotics, and their discovery could lead to new therapeutic options. The AdeIJK pump in Acinetobacter baumannii is a promising target for efflux pump inhibitors (EPIs) due to its high clinical importance and conservation, and several classes of EPIs targeting this and other A. baumannii efflux transporters have been recently reported. However, the mechanisms of action of these EPIs and their resistance liability remain underexplored. Here, we analyzed the impact of site-specific substitutions in the substrate/EPI translocation path of the inner membrane transporter AdeJ on efflux of substrate antibiotics and fluorescent probes and activities of substituted 4,6-diaminoquinoline EPIs. We found that substitutions in amino acid residues located in the entrance cleft (R701) and the flexible loop (E675) of AdeJ lead to resistance specifically against biphenyl-substituted EPIs, whereas the substitution of F178 in the distal binding pocket increased AdeJ sensitivity to certain naphthyl- and biphenyl-substituted EPIs. No major differences in docking scores and poses of substrates and EPIs were observed between the wild type and corresponding AdeJ variants for any of the mutations considered. This study concludes that substrates and EPIs bound along the translocation path of AdeJ participate in its conformational transitions and can either increase or decrease the rate of transport and therefore the efficiency of EPIs.

Acinetobacter↗
DOE OSTI2024

Tailoring Carbide Dispersed Steels: A Path to Increased Strength and Hydrogen Tolerance

The use of transition metal carbides is reported for use as a hydrogen trapping mechanism for ferritic and austenitic steel materials. The program combined computational modeling and simulations to guide experiments towards candidate metal carbide traps, both for interfacial and interior trapping. It was found that interfacial trapping is less effective than interior trapping, with the group IVB transition metal carbides being the most effect internal traps with a loss of carbon. The sub-stoichiometric rocksalt structure accommodate the hydrogen atoms in its octahedral interstices. Using percolation theory, carbon loss of approximately 25% or more was sufficient to ensure an interconnected network of vacancies for such trapping from the surface to the internal sites within the carbide. Using this as a guide, the program developed a means to provide a uniform dispersion of ZrC nanoparticles with either Fe or 304L micron-scale powders which was then consolidated by direct current sintering. Electrolytic hydrogen diffusivity studies confirmed the reduction of hydrogen diffusion in the matrix with increasing ZrC content, which was a linear response over the sample range studied (0.01 to 1.0 wt.%). The consolidated material was micro-tensile tested in either a non-hydrogen or hydrogen charge condition and compared to a control with no carbides. Additions up to 0.05 wt.% ZrC increased the yield strength with no loss in ductility in either the non-hydrogen or hydrogen tested condition. ZrC concentrations above this amount further increased the yield strength at the expense of ductility. While these samples had a lower absolute ductility value prior to failure, the relative change in ductility between the non-hydrogen and hydrogen charge states was less for the carbides than that of the control. Metal-rich ZrC nanoparticles were fabricated through a conformal coating process yielding ZrC0.66 particles that were then incorporated into a metal matrix. Notch fatigue testing in a hydrogen environment was conducted where the number of cycles to failure was found to be less in the control than that of the carbide addition. However, the spread in experimental data and the number of samples tested limits a conclusive outcome based on defects noticed in the gauge section of all the powder processed samples. The collective outcomes of this report provide further insight into the mechanisms by which carbides act as hydrogen traps; a means to process such carbides through powder metallurgy; and their associated mechanical performance in either a non-hydrogen or hydrogen-charged condition.

08 HYDROGEN↗
DOE OSTI2022

First-order and gradual phase transitions of ethane confined in MCM-41

The first-order phase transition of ethane confined in MCM-41, i.e., capillary condensation, has been measured using an isochoric cooling procedure by differential scanning calorimetry (DSC) under conditions ranging from 206 K and 1.1 bar up to the pore critical point (PCP). The PCP has also been determined using the three-line method developed earlier based on the vanishing heat of phase transition. As in the bulk phase, no first-order phase transition can occur above the critical point, which also implies that vapor can transform into liquid gradually by following a path around the critical point through the supercritical region. For the first time, the gradual phase transition is demonstrated with ethane in MCM-41, which is achieved through a multistep process with paths proceeding around the PCP without crossing the capillary-condensation curve. Finally, the occurrence of the gradual phase transition in nanopores, thus the confined supercriticality, is confirmed while our consistent DSC measurements are also well demonstrated.

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

Delineating the Impact of Transition‐Metal Crossover on Solid‐Electrolyte Interphase Formation with Ion Mass Spectrometry

Abstract Lithium‐metal batteries (LMB) employing cobalt‐free layered‐oxide cathodes are a sustainable path forward to achieving high energy densities, but these cathodes exhibit substantial transition‐metal dissolution during high‐voltage cycling. While transition‐metal crossover is recognized to disrupt solid‐electrolyte interphase (SEI) formation on graphite anodes, experimental evidence is necessary to demonstrate this for lithium‐metal anodes. In this work, advanced high‐resolution 3D chemical analysis is conducted with time‐of‐flight secondary‐ion mass spectrometry (TOF‐SIMS) to establish spatial correlations between the transition metals and electrolyte decomposition products found on cycled lithium‐metal anodes. Insights into the localization of various chemistries linked to crucial processes that define LMB performance, such as lithium deposition, SEI growth, and transition‐metal deposition are deduced from a precise elemental and spatial analysis of the SEI. Heterogenous transition‐metal deposition is found to perpetuate both heterogeneous SEI growth and lithium deposition on lithium‐metal anodes. These correlations are confirmed across various lithium‐metal anodes that are cycled with different cobalt‐free cathodes and electrolytes. An advanced electrolyte that is stable to higher voltages is shown to minimize transition‐metal crossover and its effects on lithium‐metal anodes. Overall, these results highlight the importance of maintaining uniform SEI coverage on lithium‐metal anodes, which is disrupted by transition‐metal crossover during operation at high voltages.

Chemistry↗
DOE OSTI2025

Melting curves of atomic hydrogen and deuterium calculated using path-integral Monte Carlo

We calculate the melting line of atomic hydrogen and deuterium up to 900 GPa with path-integral Monte Carlo using a machine-learned interatomic potential. We improve upon previous simulations of melting by treating the electrons with reptation quantum Monte Carlo, and by performing solid and liquid simulations using isothermal-isobaric path-integral Monte Carlo. Here, the resulting melting line for atomic hydrogen is higher than previous estimates. There is a small but resolvable decrease in the melting temperature as pressure is increased, which can be attributed to quantum effects.

08 HYDROGEN↗
DOE OSTI2026

Laboratory Observation of Transition from Collisional Slow to Collisionless Fast Reconnection

Temporal transition of an externally driven antiparallel asymmetric magnetic reconnection from collisional slow to collisionless fast regime is observed in a laboratory plasma for the first time. Here, this transition is initiated when the two-fluid Hall effect begins to dominate over collisional effects at the X point, characterized by the ratio of electron-ion collision mean free path to current sheet thickness exceeding unity. Prior to the transition, an enhanced reconnection electric field develops on the low-density side where electrons are heated both ohmically and by large-amplitude lower-hybrid drift waves (LHDW) before collisionality at the X-point drop significantly. These LHDWs generate anomalous resistivity accounting for 30% of the reconnection electric field. The observed time evolution is consistent with the hybrid collisionless-collisional reconnection scenario relevant to onset of asymmetric reconnection in natural plasmas.

Shi, Peiyun [Princeton Plasma Physics Laboratory (↗
DOE OSTI2022

Inferring topological transitions in pattern-forming processes with self-supervised learning

Abstract The identification of transitions in pattern-forming processes are critical to understand and fabricate microstructurally precise materials in many application domains. While supervised methods can be useful to identify transition regimes, they need labels, which require prior knowledge of order parameters or relevant microstructures describing these transitions. Instead, we develop a self-supervised, neural-network-based approach that does not require predefined labels about microstructure classes to predict process parameters from observed microstructures. We show that assessing the difficulty of solving this inverse problem can be used to uncover microstructural transitions. We demonstrate our approach by automatically discovering microstructural transitions in two distinct pattern-forming processes: the spinodal decomposition of a two-phase mixture and the formation of binary-alloy microstructures during physical vapor deposition of thin films. This approach opens a path forward for discovering unseen or hard-to-discern transitions and ultimately controlling complex pattern-forming processes.

Abram, Marcin↗
DOE OSTI2026

Nonequilibrium universality of the nonreciprocally coupled 𝑂⁡(𝑛 1 ) × 𝑂⁡(𝑛 2 ) model

Nonequilibrium dynamics play an important role in all contexts of physics, both classical and quantum as well as living and nonliving, so it is crucial to develop a foundational understanding of nonequilibrium phase transitions. In this work we investigate an important class of nonequilibrium dynamics in the form of nonreciprocal interactions. In particular we study how nonreciprocal coupling between two 𝑂⁡(𝑛𝑖) order parameters (with 𝑖 = 1,2) affects the universality at a multicritical point, extending the analysis of J. T. Young et al. [Phys. Rev. X 10, 011039 (2020)], which considered the case 𝑛 1 = 𝑛 2 = 1, i.e., a ℤ 2 × ℤ 2 model. We show that nonequilibrium fixed points (NEFPs) emerge for a broad range of 𝑛 1 ,𝑛 2 and exhibit intrinsically nonequilibrium critical phenomena, namely a violation of fluctuation-dissipation relations at all scales and underdamped oscillations near criticality in contrast to the overdamped relaxational dynamics of the corresponding equilibrium models. Furthermore, the NEFPs exhibit an emergent discrete scale invariance in certain physically relevant regimes of 𝑛 1 ,𝑛 2 , but not others, depending on whether the critical exponent 𝜈 is real or complex. The boundary between these two regions is described by an exceptional point in the renormalization group (RG) flow, leading to distinctive features in correlation functions and the phase diagram. Another contrast with the previous work is the number and stability of the NEFPs as well as the underlying topology of the RG flow. Lastly, we investigate an extreme form of nonreciprocity where one order parameter is independent of the other order parameter but not vice versa. Unlike the ℤ 2 × ℤ 2 model, which becomes nonperturbative in this case, we identify a distinct nonequilibrium universality class whose dependent field similarly violates fluctuation-dissipation relations but does not exhibit discrete scale invariance or underdamped oscillations near criticality.

Critical phenomena↗
DOE OSTI2022

Phase transitions in high-purity zirconium under dynamic compression

In this work, we present results from ramp compression experiments on high-purity Zr that show the α → ω, ω → β, as well as reverse β → ω phase transitions. Simulations with a multi-phase equation of state and phenomenological kinetic model match the experimental wave profiles well. While the dynamic α ! ! transition occurs ~ 9 GPa above the equilibrium phase boundary, the ω → β transition occurs within 0.9 GPa of equilibrium. We estimate that the dynamic compression path intersects the equilibrium ω – β line at P = 29:2 GPa, and T = 490 K. The thermodynamic path in the interior of the sample lies ~ 100 K above the isentrope at the point of the ω → β transition. Approximately half of this dissipative temperature rise is due to plastic work, and half is due to the non-equilibrium α → ω transition. The inferred rate of the α → ω transition is several orders of magnitude higher than that measured in dynamic diamond anvil cell (DDAC) experiments in an overlapping pressure range. We discuss a model for the influence of shear stress on the nucleation rate. We find that the shear stress s ji has the same effect on the nucleation rate as a pressure increase δP = cϵ ij s ji /(ΔV/V); where c is a geometric constant ~ 1 and, ϵ ij are the transformation shear strains. The small fractional volume change ΔV/V ≈ 0:1 at the α → ω transition amplifies the effect of shear stress, and we estimate that for this case δP is in the range of several GPa. Correcting our transition rate to a hydrostatic rate brings it approximately into line with the DDAC results, suggesting that shear stress plays a significant role in the transformation rate.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Geometry-Dependent Solidification Regimes in Metal Additive Manufacturing

Recent modeling and experimental work in additive manufacturing has suggested that cross-sectional geometry may play a significant role in the local development of the solidification structure through its influence on the heat source path. This effect has been rationalized as the transition from a quasi-static point heat source regime, to a regime dominated by the quasi-static motion of an equivalent line source. This work provides a simple analytical framework for determining the conditions under which a system transitions between these regimes. Here, a transient semi-analytical heat transfer model is used to examine a wide range of process conditions and material properties. A simple analytical expression is derived and shown to accurately predict the transition between solidification regimes over these conditions. The functional form of this expression is then used to help understand the importance of various material properties, process parameters, and geometric factors on the characteristics of the solidification conditions. This approach may be used as a simple guideline for optimizing process conditions in response to variations in cross-sectional geometry to produce more consistent microstructural distributions in additively manufactured components.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Alfalfa Virtual Building Service: Software Engineering Best Practices Applied to Runtime Interaction with Building Energy Models

Buildings are active participants in increasingly complex energy systems. Building Energy Modeling (BEM) has a key role to play in planning and de-risking an equitable energy transition, with BEM-backed "virtual buildings" critical path for diverse applications that include workforce training tools, Hardware-in-the-Loop (HIL) experimentation to study equipment performance under a range of conditions, Control-Hardware-in-the-Loop (CHIL) experimentation to de-risk commercial control implementations at equipment through grid orchestration levels, and integration of dynamic load profiles into grid modeling tools for energy system experimentation at the urban scale. Modeling requirements vary across these applications, but many software engineering tasks do not. The Alfalfa Virtual Building Service (AVBS, see https://github.com/NREL/alfalfa/wiki) is an open-source web service that solves these common tasks robustly in one place, providing a foundational platform for power users to bootstrap their own applications. AVBS abstracts the specifics of runtime interaction with OpenStudio, Modelica, and Spawn of EnergyPlus models behind a unified REST API. Additionally, AVBS provides resources for cloud deployment and scaling to 100s of parallel simulations, a growing library of modular Operational Technology (OT) integrations for emulation of real-world interfaces, and scripts to automate the population of communities of virtual buildings from URBANopt, ResStock and ComStock.

building automation↗
DOE OSTI2023

Mechanical theory of nonequilibrium coexistence and motility-induced phase separation

Nonequilibrium phase transitions are routinely observed in both natural and synthetic systems. The ubiquity of these transitions highlights the conspicuous absence of a general theory of phase coexistence that is broadly applicable to both nonequilibrium and equilibrium systems. Here, in this study, we present a general mechanical theory for phase separation rooted in ideas explored nearly a half-century ago in the study of inhomogeneous fluids. The core idea is that the mechanical forces within the interface separating two coexisting phases uniquely determine coexistence criteria, regardless of whether a system is in equilibrium or not. We demonstrate the power and utility of this theory by applying it to active Brownian particles, predicting a quantitative phase diagram for motility-induced phase separation in both two and three dimensions. This formulation additionally allows for the prediction of novel interfacial phenomena, such as an increasing interface width while moving deeper into the two-phase region, a uniquely nonequilibrium effect confirmed by computer simulations. The self-consistent determination of bulk phase behavior and interfacial phenomena offered by this mechanical perspective provide a concrete path forward toward a general theory for nonequilibrium phase transitions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Temperature- and Rate-Dependent Pathways in Formation of Metastable Silicon Phases under Rapid Decompression

High-pressure metallic beta-Sn silicon (Si-II), depending on temperature, decompression rate, stress, etc., may transform to diverse metastable forms with promising semiconducting properties under decompression. However, the underlying mechanisms governing the different transformation paths are not well understood. Here, two distinctive pathways, viz., a thermally activated crystal-crystal transition and a mechanically driven amorphization, were characterized under rapid decompression of Si-II at various temperatures using in situ time-resolved x-ray diffraction. Under slow decompression, Si-II transforms to a crystalline bc8/r8 phase in the pressure range of 4.3-9.2 GPa through a thermally activated process where the overdepressurization and the onset transition strain are strongly dependent on decompression rate and temperature. In comparison, Si-II collapses structurally to an amorphous form at around 4.3 GPa when the volume expansion approaches a critical strain via rapid decompression beyond a threshold rate. The occurrence of the critical strain indicates a limit of the structural metastability of Si-II, which separates the thermally activated and mechanically driven transition processes. The results show the coupled effect of decompression rate, activation barrier, and thermal energy on the adopted transformation paths, providing atomistic insight into the competition between equilibrium and nonequilibrium pathways and the resulting metastable phases.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Beneficial CHP – Is that a Thing? Considering CHP in the Context of Beneficial Electrification

For decades, combined heat and power (CHP) has been promoted and embraced as a cost-effective technology for meeting on-site thermal and electric needs more efficiently and with fewer emissions than separate procurement of those resources. But climate change concerns are leading to a reevaluation of CHP’s benefits. Significantly, natural gas, the most common fuel for CHP and until recently regarded as an environmentally preferable “bridge fuel” in the energy transition to renewables, is increasingly being reexamined amid calls for deep decarbonization and emerging clean energy policies that limit the use of natural gas. Given this trend, electrification has gained traction as a net zero carbon energy strategy. With natural gas being a preferred fuel for CHP, policymakers and others are beginning to question CHP’s role in a cleaner, more electrified future. However, CHP fueled by low carbon fuels such as renewable natural gas and hydrogen may be a more viable path to decarbonizing industrial processes that are difficult to electrify due to technology limitations or cost, and for applications where energy resilience is a critical requirement. This paper seeks to add clarity to a complex issue. It offers a framework for assessing industrial applications where natural gas CHP will provide significant GHG reductions in the near term and provide a more economic and practical path to deep decarbonization in the long term through a transition to low carbon fuels.

Hedman, Bruce↗
DOE OSTI2022

Near-zero-index ultra-fast pulse characterization

Transparent conducting oxides exhibit giant optical nonlinearities in the near-infrared window where their linear index approaches zero. Despite the magnitude and speed of these nonlinearities, a “killer” optical application for these compounds has yet to be found. Because of the absorptive nature of the typically used intraband transitions, out-of-plane configurations with short optical paths should be considered. In this direction, we propose an alternative frequency-resolved optical gating scheme for the characterization of ultra-fast optical pulses that exploits near-zero-index aluminium zinc oxide thin films. Besides the technological advantages in terms of manufacturability and cost, our system outperforms commercial modules in key metrics, such as operational bandwidth, sensitivity, and robustness. The performance enhancement comes with the additional benefit of simultaneous self-phase-matched second and third harmonic generation. Because of the fundamental importance of novel methodologies to characterise ultra-fast events, our solution could be of fundamental use for numerous research labs and industries.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

Improving qubit readout with hidden Markov models

We demonstrate the application of pattern recognition algorithms via hidden Markov models (HMM) for qubit readout. This scheme provides a state-path trajectory approach capable of detecting qubit-state transitions and makes for a robust classification scheme with higher starting-state assignment fidelity than when compared to a multivariate Gaussian or a support vector machine scheme. Therefore, the method also eliminates the qubit-dependent readout time optimization requirement in current schemes. Using a HMM state discriminator we estimate fidelities reaching the ideal limit. Unsupervised learning gives access to transition matrix, priors, and IQ distributions, providing a toolbox for studying qubit-state dynamics during strong projective readout.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Visualization of Chiral Electronic Structure and Anomalous Optical Response in a Material with Chiral Charge Density Waves

Chiral materials have attracted significant research interests as they exhibit intriguing physical properties, such as chiral optical response, spin-momentum locking, and chiral induced spin selectivity. Recently, layered transition metal dichalcogenide 1T–TaS 2 has been found to host a chiral charge density wave (CDW) order. Nevertheless, the physical consequences of the chiral order, for example, in electronic structures and the optical properties, are yet to be explored. Here, we report the spectroscopic visualization of an emergent chiral electronic band structure in the CDW phase, characterized by windmill-shaped Fermi surfaces. Further, we uncover a remarkable chirality-dependent circularly polarized Raman response due to the salient in-plane chiral symmetry of CDW, although the ordinary circular dichroism vanishes. Chiral Fermi surfaces and anomalous Raman responses coincide with the CDW transition, proving their lattice origin. Our Letter paves a path to manipulate the chiral electronic and optical properties in two-dimensional materials and explore applications in polarization optics and spintronics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

The Fate of Nucleated Black Holes in de Sitter Quantum Gravity

The Euclidean Nariai geometry has long been proposed as the instanton describing the nucleation of maximal-mass black holes in de Sitter space. We place this interpretation on firmer footing by showing that, once an observer is included, the gravitational path integral produces the imaginary phase required for a transition rate. As a warmup, we revisit the Hawking-Moss instanton and, as a byproduct, find that scalar fields can enhance black-hole nucleation, suggesting a quantum-gravity bound on scalar potentials with de Sitter solutions. We then study the subsequent semiclassical evolution of the nucleated black hole. We show that the previously claimed "anti-evaporation" channel is unphysical, arising from a quantum state with singular horizons. In a smooth state, the black hole instead undergoes standard thermal Hawking evaporation. We verify explicit agreement with the no-boundary state and argue that this evaporation is not subject to large quantum-gravity corrections. The nucleated black hole thus evaporates completely back to the maximally-entropic empty de Sitter vacuum, making the full process a Boltzmann fluctuation.

FOS: Physical sciences↗