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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 1,225 records · Page 68
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Isomorphism in Fluid Phase Diagrams: Kulinskii Transformations Related to the Acentric Factor

For a wide class of molecular fluids, the temperature-density phase diagrams exhibit two prominent generic properties: a nearly linear locus, termed the Zeno line, along which the compressibility factor, Z = P/rho RT = 1 (same as an ideal gas), and the widely arching border of the vapor-liquid coexistence region, termed the binodal curve, with gas and liquid branches meeting at the critical point. The Zeno and binodal loci have been known for more than a century, yet only during the past two decades were striking empirical correlations between them recognized. Recently, Kulinskii introduced a remarkably simple projective transformation, wherein the linearity of the Zeno line and its relation to the binodal curve are geometrical consequences of an approximate isomorphism of the fluid with a venerable theoretical model, the lattice gas (equivalent to the Ising spin model). Here we show the Kulinskii transformation is significantly improved in accuracy and scope by using as input, in place of the lattice gas, the original van der Waals equation or simulation results for the Lennard-Jones potential. Moreover, the key parameters in these transformations can be expressed in terms of the acentric factor, introduced by Pitzer to extend corresponding states.

Wei, Q↗
DOE OSTI2018

Model‐Based Analysis of the Effects of Dam‐Induced River Water and Groundwater Interactions on Hydro‐Biogeochemical Transformation of Redox Sensitive Contaminants in a Hyporheic Zone

Abstract Biogeochemical processes in the hyporheic zone (HZ) may retard the contaminants migration from groundwater to the river and vice versa. Anthropogenic activities may further complicate such processes. This study investigated the effects of dam‐induced hydrodynamics on biogeochemical transformation of contaminants using Cr as an example in the HZ of the Columbia River at the U.S. Department of Energy's Hanford Site. The flow velocities in the HZ were first simulated using the measured or averaged groundwater level and river stage at hourly, daily, weekly, and monthly time scales. The flow velocities were then incorporated into a reactive transport model with independently characterized biogeochemical reactions and kinetics. Simulation results indicated that hydrodynamics can significantly influence the rate and extent of Cr (VI) biogeochemical transformation, which was mainly controlled by the kinetic reduction of Cr (VI) to sparely soluble Cr (III) by sediment‐associated Fe (II) that can be regenerated by microorganisms with organic carbon as electron donor. The frequent flow direction reversals in the HZ induced by dam operations enhanced the rate of microbial consumption of bioavailable OC, which, if there was no organic carbon supply, can eventually terminate the Fe (II) regeneration mechanism and exhaust the HZ's redox capacity in reducing Cr (VI) to Cr (III). This study demonstrated the importance of hydrodynamics on biogeochemical transformation of contaminants in the HZ and of the time scales used in assessing the reactive transport of chemicals and contaminants in the HZ as the net supply of redox sensitive chemicals such as dissolved oxygen into the HZ is a function of the frequency of flow direction reversal.

Yang, Chen↗
DOE OSTI2025

Severe Strain‐Induced Olivine‐Ringwoodite Transformation at Room Temperature: Key to Enigmas of Deep‐Focus Earthquake

Deep‐focus earthquakes at 350–660 km are presumably caused by olivine‐spinel phase transformation (PT). This cannot, however, explain the observed high seismic strain rate, which requires PT to complete within seconds, while metastable olivine does not transform for over a million years. Recent theory quantitatively describes how severe plastic deformations (SPD) can solve this dilemma but lacking experimental proof. Here, we introduce dynamic rotational diamond anvil cell with rough diamond anvils to impose SPD on San Carlos olivine. While olivine never transformed to spinel at room temperature, we obtained reversible olivine‐ringwoodite PT under SPD at 15–28 GPa within tens of seconds. The PT pressure reduces with increasing dislocation density, microstrain, plastic strain, and decreasing crystallite size. Results demonstrate a new strain‐induced PT mechanism compared to a pressure/temperature‐induced one. Combined with SPD during olivine subduction, this mechanism can accelerate olivine‐ringwoodite PT from millions of years to timescales relevant to earthquakes.

Lin, F. [Iowa State Univ., Ames, IA (United States↗
DOE OSTI2025

Dual‐Transformer Deep Learning Framework for Seasonal Forecasting of Great Lakes Water Levels

Abstract The Great Lakes of North America form one of the largest freshwater systems on Earth, and their lake‐wide average water levels (lake levels) can fluctuate by more than 0.5 m on a seasonal scale. These fluctuations pose substantial challenges for coastal resilience, flood risk management, and navigation planning. Accurate seasonal forecasting of lake levels using traditional mechanistic models is challenging due to the complex physical mechanisms and coupled hydroclimatic processes involved. Recently, deep learning has gained prominence in geoscience applications for its ability to recognize intricate patterns within multiphysical data sets. Here, we introduce a novel Dual‐Transformer deep learning framework, tested on the Great Lakes. This architecture integrates two modified Transformer models: the Prophet, which predicts underlying trends, and the Critic, which refines the Prophet's predictions. The final lake level prediction is derived by weighting the outputs of both models through a multi‐layer perceptron, jointly trained with the Prophet and Critic to enhance overall accuracy. Our results demonstrate that the innovative learning framework achieves the highest prediction accuracy compared to established deep learning models when using identical input features. It attains a root mean square error of 4–7 cm in predicting lake levels up to 6 months in advance across the lakes. Additionally, the Dual‐Transformer model runs six orders of magnitude faster than conventional mechanistic models, producing results in less than one second on a typical personal computer. These findings suggest that our deep learning framework has strong potential to advance lake level prediction and carries important implications for water management and disaster mitigation, thereby enhancing the quality of life in coastal regions.

Chen, Yi [Great Lakes Research Center Michigan Tec↗
DOE OSTI2026

Subpolar North Atlantic Water Mass Transformation and Overturning in Eddying and Non‐Eddying Simulations

Buoyancy forcing in the subpolar North Atlantic Ocean (SPNA) is an important driver of the Atlantic Meridional Overturning Circulation (AMOC). To advance understanding of the mechanisms connecting the two processes and their relative importance in sub-basins within the SPNA, we apply the Water Mass Transformation Framework to a matched-pair of forced, ocean-sea ice simulations configured at eddying and non-eddying resolution. Within the first decade of simulation, the non-eddying simulation produces a weak AMOC, ~11 Sv at 26.5 ° N, while the AMOC in the eddying simulation is more realistic and is thus analyzed for comparison. Surface water mass transformation and boundary transport are calculated in both density and temperature–salinity coordinates in three separate deep water formation regions, the Iceland Basin, the Irminger Sea and Labrador Sea, during the first decade of both simulations. We identify strong surface freshening in the Irminger and Labrador seas in the non-eddying simulation during the AMOC decline. This freshening significantly reduces the density of the surface outcrops where surface water mass formation occurs, essentially removing this contribution to deep water formation. Concurrently, boundary transports in these two regions are warmer and saltier in the non-eddying simulation compared to the eddying simulation where the density of surface water mass formation is stable. The warming and salinification of boundary transports in the non-eddying simulation is interpreted as an obstacle to deep water formation. Labrador Sea surface water mass transformation is important, despite its small contribution to buoyancy overturning.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

Avalanching strain dynamics during the hydriding phase transformation in individual palladium nanoparticles

Phase transitions in reactive environments are crucially important in energy and information storage, catalysis and sensors. Nanostructuring active particles can yield faster charging/ discharging kinetics, increased lifespan and record catalytic activities. However, establishing the causal link between structure and function is challenging for nanoparticles, as ensemble measurements convolve intrinsic single-particle properties with sample diversity. Here we study the hydriding phase transformation in individual palladium nanocubes in situ using coherent X-ray diffractive imaging. The phase transformation dynamics, which involve the nucleation and propagation of a hydrogen-rich region, are dependent on absolute time (aging) and involve intermittent dynamics (avalanching). A hydrogen-rich surface layer dominates the crystal strain in the hydrogen-poor phase, while strain inversion occurs at the cube corners in the hydrogen-rich phase. A three-dimensional phase-field model is used to interpret the experimental results. In conclusion, our experimental and theoretical approach provides a general framework for designing and optimizing phase transformations for single nanocrystals in reactive environments.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Manipulating topological transformations of polar structures through real-time observation of the dynamic polarization evolution

Topological structures based on controllable ferroelectric or ferromagnetic domain configurations offer the opportunity to develop microelectronic devices such as high-density memories. Despite the increasing experimental and theoretical insights into various domain structures (such as polar spirals, polar wave, polar vortex) over the past decade, manipulating the topological transformations of polar structures and comprehensively understanding its underlying mechanism remains lacking. By conducting an in-situ non-contact bias technique, here we systematically investigate the real-time topological transformations of polar structures in PbTiO 3 /SrTiO 3 multilayers at an atomic level. The procedure of vortex pair splitting and the transformation from polar vortex to polar wave and out-of-plane polarization are observed step by step. Furthermore, the redistribution of charge in various topological structures has been demonstrated under an external bias. This provides new insights for the symbiosis of polar and charge and offers an opportunity for a new generation of microelectronic devices.

Science & Technology - Other Topics↗
DOE OSTI2021

Ultrafast olivine-ringwoodite transformation during shock compression

Meteorites from interplanetary space often include high-pressure polymorphs of their constituent minerals, which provide records of past hypervelocity collisions. These collisions were expected to occur between kilometre-sized asteroids, generating transient high-pressure states lasting for several seconds to facilitate mineral transformations across the relevant phase boundaries. However, their mechanisms in such a short timescale were never experimentally evaluated and remained speculative. Here, we show a nanosecond transformation mechanism yielding ringwoodite, which is the most typical high-pressure mineral in meteorites. An olivine crystal was shock-compressed by a focused high-power laser pulse, and the transformation was time-resolved by femtosecond diffractometry using an X-ray free electron laser. Our results show the formation of ringwoodite through a faster, diffusionless process, suggesting that ringwoodite can form from collisions between much smaller bodies, such as metre to submetre-sized asteroids, at common relative velocities. Even nominally unshocked meteorites could therefore contain signatures of high-pressure states from past collisions.

42 ENGINEERING↗
DOE OSTI2022

Nontrivial nanostructure, stress relaxation mechanisms, and crystallography for pressure-induced Si-I → Si-II phase transformation

Crystallographic theory based on energy minimization suggests austenite-twinned martensite interfaces with specific orientation, which are confirmed experimentally for various materials. Pressure-induced phase transformation (PT) from semiconducting Si-I to metallic Si-II, due to very large and anisotropic transformation strain, may challenge this theory. Here, unexpected nanostructure evolution during Si-I → Si-II PT is revealed by combining molecular dynamics (MD), crystallographic theory, generalized for strained crystals, and in situ real-time Laue X-ray diffraction (XRD). Twinned Si-II, consisting of two martensitic variants, and unexpected nanobands, consisting of alternating strongly deformed and rotated residual Si-I and third variant of Si-II, form {111} interface with Si-I and produce almost self-accommodated nanostructure despite the large transformation volumetric strain of -0.237. The interfacial bands arrest the {111} interfaces, leading to repeating nucleation-growth-arrest process and to growth by propagating {110} interface, which (as well as {111} interface) do not appear in traditional crystallographic theory.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

High-surface-area corundum nanoparticles by resistive hotspot-induced phase transformation

Abstract High-surface-area α-Al 2 O 3 nanoparticles are used in high-strength ceramics and stable catalyst supports. The production of α-Al 2 O 3 by phase transformation from γ-Al 2 O 3 is hampered by a high activation energy barrier, which usually requires extended high-temperature annealing (~1500 K, > 10 h) and suffers from aggregation. Here, we report the synthesis of dehydrated α-Al 2 O 3 nanoparticles (phase purity ~100%, particle size ~23 nm, surface area ~65 m 2 g −1 ) by a pulsed direct current Joule heating of γ-Al 2 O 3 . The phase transformation is completed at a reduced bulk temperature and duration (~573 K, < 1 s) via an intermediate δʹ-Al 2 O 3 phase. Numerical simulations reveal the resistive hotspot-induced local heating in the pulsed current process enables the rapid transformation. Theoretical calculations show the topotactic transition (from γ- to δʹ- to α-Al 2 O 3 ) is driven by their surface energy differences. The α-Al 2 O 3 nanoparticles are sintered to nanograined ceramics with hardness superior to commercial alumina and approaching that of sapphire.

Deng, Bing (ORCID:0000000305308410)↗
DOE OSTI2022

Structure-function studies reveal ComEA contains an oligomerization domain essential for transformation in gram-positive bacteria

An essential step in bacterial transformation is the uptake of DNA into the periplasm, across the thick peptidoglycan cell wall of Gram-positive bacteria, or the outer membrane and thin peptidoglycan layer of Gram-negative bacteria. ComEA, a DNA-binding protein widely conserved in transformable bacteria, is required for this uptake step. Here we determine X-ray crystal structures of ComEA from two Gram-positive species, Bacillus subtilis and Geobacillus stearothermophilus, identifying a domain that is absent in Gram-negative bacteria. X-ray crystallographic, genetic, and analytical ultracentrifugation (AUC) analyses reveal that this domain drives ComEA oligomerization, which we show is required for transformation. We use multi-wavelength AUC (MW-AUC) to characterize the interaction between DNA and the ComEA DNA-binding domain. Finally, we present a model for the interaction of the ComEA DNA-binding domain with DNA, suggesting that ComEA oligomerization may provide a pulling force that drives DNA uptake across the thick cell walls of Gram-positive bacteria.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Deep learning analysis of defect and phase evolution during electron beam-induced transformations in WS2

Abstract Recent advances in scanning transmission electron microscopy (STEM) allow the real-time visualization of solid-state transformations in materials, including those induced by an electron beam and temperature, with atomic resolution. However, despite the ever-expanding capabilities for high-resolution data acquisition, the inferred information about kinetics and thermodynamics of the process, and single defect dynamics and interactions is minimal. This is due to the inherent limitations of manual ex situ analysis of the collected volumes of data. To circumvent this problem, we developed a deep-learning framework for dynamic STEM imaging that is trained to find the lattice defects and apply it for mapping solid state reactions and transformations in layered WS 2 . The trained deep-learning model allows extracting thousands of lattice defects from raw STEM data in a matter of seconds, which are then classified into different categories using unsupervised clustering methods. We further expanded our framework to extract parameters of diffusion for sulfur vacancies and analyzed transition probabilities associated with switching between different configurations of defect complexes consisting of Mo dopant and sulfur vacancy, providing insight into point-defect dynamics and reactions. This approach is universal and its application to beam-induced reactions allows mapping chemical transformation pathways in solids at the atomic level.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Vulnerable window of yield strength for swelling-driven fracture of phase-transforming battery materials

Abstract Despite numerous experimental and theoretical investigations of the mechanical behavior of high-capacity Si and Ge Li-ion battery anodes, our basic understanding of swelling-driven fracture in these materials remains limited. Existing theoretical studies have provided insights into elasto-plastic deformations caused by large volume change phase transformations, but have not modeled fracture explicitly beyond Griffith’s criterion. Here, we use a multi-physics phase-field approach to model self-consistently anisotropic phase transformation, elasto-plastic deformation, and crack initiation and propagation during lithiation of Si nanopillars. Our computational results reveal that fracture occurs within a “vulnerable window” inside the two-dimensional parameter space of yield strength and fracture energy and highlight the importance of taking into account the surface localization of plastic deformation to accurately predict the magnitude of tensile stresses at the onset of fracture. They further demonstrate how the increased robustness of hollow nanopillars can be understood as a direct effect of anode geometry on the size of this vulnerable window. Those insights provide an improved theoretical basis for designing next-generation mechanically stable phase-transforming battery materials undergoing large volume changes.

25 ENERGY STORAGE↗
DOE OSTI2021

Tuning electrochemically driven surface transformation in atomically flat LaNiO 3 thin films for enhanced water electrolysis

Structure–activity relationships built on descriptors of bulk and bulk-terminated surfaces are the basis for the rational design of electrocatalysts. However, electrochemically driven surface transformations complicate the identification of such descriptors. In this work, we demonstrate how the as-prepared surface composition of (001)-terminated LaNiO 3 epitaxial thin films dictates the surface transformation and the electrocatalytic activity for the oxygen evolution reaction. Specifically, the Ni termination (in the as-prepared state) is considerably more active than the La termination, with overpotential differences of up to 150 mV. A combined electrochemical, spectroscopic and density-functional theory investigation suggests that this activity trend originates from a thermodynamically stable, disordered NiO 2 surface layer that forms during the operation of Ni-terminated surfaces, which is kinetically inaccessible when starting with a La termination. Our work thus demonstrates the tunability of surface transformation pathways by modifying a single atomic layer at the surface and that active surface phases only develop for select as-synthesized surface terminations.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Liquid-induced topological transformations of cellular microstructures

The fundamental topology of cellular structures—the location, number and connectivity of nodes and compartments—can profoundly affect their acoustic, electrical5, chemical, mechanical and optical properties, as well as heat, fluid and particle transport. Approaches that harness swelling, electromagnetic actuation and mechanical instabilities in cellular materials have enabled a variety of interesting wall deformations and compartment shape alterations, but the resulting structures generally preserve the defining connectivity features of the initial topology. Achieving topological transformation presents a distinct challenge for existing strategies: it requires complex reorganization, repacking, and coordinated bending, stretching and folding, particularly around each node, where elastic resistance is highest owing to connectivity. Here we introduce a two-tiered dynamic strategy that achieves systematic reversible transformations of the fundamental topology of cellular microstructures, which can be applied to a wide range of materials and geometries. Our approach requires only exposing the structure to a selected liquid that is able to first infiltrate and plasticize the material at the molecular scale, and then, upon evaporation, form a network of localized capillary forces at the architectural scale that ‘zip’ the edges of the softened lattice into a new topological structure, which subsequently restiffens and remains kinetically trapped. Reversibility is induced by applying a mixture of liquids that act separately at the molecular and architectural scales (thus offering modular temporal control over the softening–evaporation–stiffening sequence) to restore the original topology or provide access to intermediate modes. Guided by a generalized theoretical model that connects cellular geometries, material stiffness and capillary forces, we demonstrate programmed reversible topological transformations of various lattice geometries and responsive materials that undergo fast global or localized deformations. In conclusion, we then harness dynamic topologies to develop active surfaces with information encryption, selective particle trapping and bubble release, as well as tunable mechanical, chemical and acoustic properties.

42 ENGINEERING↗
DOE OSTI2024

Binary vector copy number engineering improves Agrobacterium -mediated transformation

The copy number of a plasmid is linked to its functionality, yet there have been few attempts to optimize higher-copy-number mutants for use across diverse origins of replication in different hosts. We use a high-throughput growth-coupled selection assay and a directed evolution approach to rapidly identify origin of replication mutations that influence copy number and screen for mutants that improve Agrobacterium-mediated transformation (AMT) efficiency. By introducing these mutations into binary vectors within the plasmid backbone used for AMT, we observe improved transient transformation of Nicotiana benthamiana in four diverse tested origins (pVS1, RK2, pSa and BBR1). For the best-performing origin, pVS1, we isolate higher-copy-number variants that increase stable transformation efficiencies by 60–100% in Arabidopsis thaliana and 390% in the oleaginous yeast Rhodosporidium toruloides. Our work provides an easily deployable framework to generate plasmid copy number variants that will enable greater precision in prokaryotic genetic engineering, in addition to improving AMT efficiency.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

Linear dynamics of classical spin as Mobius transformation

Though the overwhelming majority of natural processes occur far from the equilibrium, general theoretical approaches to non-equilibrium phase transitions remain scarce. Recent breakthroughs introduced a description of open dissipative systems in terms of non-Hermitian quantum mechanics enabling the identification of a class of non-equilibrium phase transitions associated with the loss of combined parity (reflection) and time-reversal symmetries. Here we report that the time evolution of a single classical spin (e.g. monodomain ferromagnet) governed by the Landau-Lifshitz-Gilbert-Slonczewski equation in the absence of magnetic anisotropy terms is described by a Mobius transformation in complex stereographic coordinates. We identify the parity-time symmetry-breaking phase transition occurring in spin-transfer torque-driven linear spin systems as a transition between hyperbolic and loxodromic classes of Mobius transformations, with the critical point of the transition corresponding to the parabolic transformation. However, this establishes the understanding of non-equilibrium phase transitions as topological transitions in configuration space.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Ion irradiation induced phase transformation in gold nanocrystalline films

Gold is a noble metal typically stable as a solid in a face-centered cubic (FCC) structure under ambient conditions; however, under particular circumstances aberrant allotropes have been synthesized. In this work, we document the phase transformation of 25 nm thick nanocrystalline (NC) free-standing gold thin-film via in situ ion irradiation studied using atomic-resolution transmission electron microscopy (TEM). Utilizing precession electron diffraction (PED) techniques, crystallographic orientation and the radiation-induced relative strains were measured and furthermore used to determine that a combination of surface and radiation-induced strains lead to an FCC to hexagonal close packed (HCP) crystallographic phase transformation upon a 10 dpa radiation dose of Au 4+ ions. Contrary to previous studies, HCP phase in nanostructures of gold was stabilized and did not transform back to FCC due to a combination of size effects and defects imparted by damage cascades.

36 MATERIALS SCIENCE↗