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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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Correlative image learning of chemo-mechanics in phase-transforming solids
We report constitutive laws underlie most physical processes in nature. However, learning such equations in heterogeneous solids (for example, due to phase separation) is challenging. One such relationship is between composition and eigenstrain, which governs the chemo-mechanical expansion in solids. Here we developed a generalizable, physically constrained image-learning framework to algorithmically learn the chemo-mechanical constitutive law at the nanoscale from correlative four-dimensional scanning transmission electron microscopy and X-ray spectro-ptychography images. We demonstrated this approach on Li X FePO 4 , a technologically relevant battery positive electrode material. We uncovered the functional form of the composition–eigenstrain relation in this two-phase binary solid across the entire composition range (0 ≤ X ≤ 1), including inside the thermodynamically unstable miscibility gap. The learned relation directly validates Vegard’s law of linear response at the nanoscale. Our physics-constrained data-driven approach directly visualizes the residual strain field (by removing the compositional and coherency strain), which is otherwise impossible to quantify. Heterogeneities in the residual strain arise from misfit dislocations and were independently verified by X-ray diffraction line profile analysis. Our work provides the means to simultaneously quantify chemical expansion, coherency strain and dislocations in battery electrodes, which has implications on rate capabilities and lifetime. Broadly, this work also highlights the potential of integrating correlative microscopy and image learning for extracting material properties and physics.
Capturing the generation and structural transformations of molecular ions
Molecular ions are ubiquitous and play pivotal roles in many reactions, particularly in the context of atmospheric and interstellar chemistry. However, their structures and conformational transitions, particularly in the gas phase, are less explored than those of neutral molecules owing to experimental difficulties. A case in point is the halonium ions, whose highly reactive nature and ring strain make them short-lived intermediates that are readily attacked even by weak nucleophiles and thus challenging to isolate or capture before they undergo further reaction. Here we show that mega-electronvolt ultrafast electron diffraction (MeV-UED), used in conjunction with resonance-enhanced multiphoton ionization, can monitor the formation of 1,3-dibromopropane (DBP) cations and their subsequent structural dynamics forming a halonium ion. We find that the DBP + cation remains for a substantial duration of 3.6 ps in aptly named ‘dark states’ that are structurally indistinguishable from the DBP electronic ground state. The structural data, supported by surface-hopping simulations and ab initio calculations, reveal that the cation subsequently decays to iso-DBP + , an unusual intermediate with a four-membered ring containing a loosely bound bromine atom, and eventually loses the bromine atom and forms a bromonium ion with a three-membered-ring structure. We anticipate that the approach used here can also be applied to examine the structural dynamics of other molecular ions and thereby deepen our understanding of ion chemistry.
Transforming US agriculture for carbon removal with enhanced weathering
Abstract Enhanced weathering (EW) with agriculture uses crushed silicate rocks to drive carbon dioxide removal (CDR) 1,2 . If widely adopted on farmlands, it could help achieve net-zero emissions by 2050 2–4 . Here we show, with a detailed US state-specific carbon cycle analysis constrained by resource provision, that EW deployed on agricultural land could sequester 0.16–0.30 GtCO 2 yr −1 by 2050, rising to 0.25–0.49 GtCO 2 yr −1 by 2070. Geochemical assessment of rivers and oceans suggests effective transport of dissolved products from EW from soils, offering CDR on intergenerational timescales. Our analysis further indicates that EW may temporarily help lower ground-level ozone and concentrations of secondary aerosols in agricultural regions. Geospatially mapped CDR costs show heterogeneity across the USA, reflecting a combination of cropland distance from basalt source regions, timing of EW deployment and evolving CDR rates. CDR costs are highest in the first two decades before declining to about US$100–150 tCO 2 −1 by 2050, including for states that contribute most to total national CDR. Although EW cannot be a substitute for emission reductions, our assessment strengthens the case for EW as an overlooked practical innovation for helping the USA meet net-zero 2050 goals 5,6 . Public awareness of EW and equity impacts of EW deployment across the USA require further exploration 7,8 and we note that mobilizing an EW industry at the necessary scale could take decades.
High-throughput investigation of crystal-to-glass transformation of Ti–Ni–Cu ternary alloy
A high-throughput investigation of metallic glass formation via solid-state reaction was reported in this paper. Combinatorial multilayered thin-film chips covering the entire Ti-Ni-Cu ternary system were prepared using ion beam sputtering technique. Microbeam synchrotron X-ray diffraction (XRD) and X-ray fluorescence (XRF) measurements were conducted, with 1,325 data points collected from each chip, to map out the composition and the phase constitution before and after annealing at 373 K for 110 hours. The composition dependence of the crystal-to-glass transition by solid-state reaction was surveyed using this approach. The resulting composition-phase map is consistent with previously reported results. Time-of-flight secondary ion mass spectroscopy (ToF-SIMS) was performed on the representative compositions to determine the inter-diffusion between layers, the result shows that the diffusion of Ti is the key factor for the crystal-to-glass transition. In addition, both layer thickness and layer sequence play important roles as well. This work demonstrates that combinatorial chip technique is an efficient way for systematic and rapid study of crystal-to-glass transition for multi-component alloy systems.
Effect of Thomas Rotation on the Lorentz Transformation of Electromagnetic fields
A relativistic particle undergoing successive boosts which are non collinear will experience a rotation of its coordinate axes with respect to the boosted frame. This rotation of coordinate axes is caused by a relativistic phenomenon called Thomas Rotation. We assess the importance of Thomas rotation in the calculation of physical quantities like electromagnetic fields in the relativistic regime. We calculate the electromagnetic field tensor for general three dimensional successive boosts in the particle’s rest frame as well as the laboratory frame. We then compare the electromagnetic field tensors obtained by a direct boost β δβ → + → and successive boosts β → and Δβ → and check their consistency with Thomas rotation. This framework might be important to situations such as the calculation of frequency shifts for relativistic spin1/2 particles undergoing Larmor precession in electromagnetic fields with small field non-uniformities.
A multi-modal pre-training transformer for universal transfer learning in metal–organic frameworks
Not provided.
Governance and resilience as entry points for transforming food systems in the countdown to 2030
Due to complex interactions, changes in any one area of food systems are likely to impact—and possibly depend on—changes in other areas. Here we present the first annual monitoring update of the indicator framework proposed by the Food Systems Countdown Initiative, with new qualitative analysis elucidating interactions across indicators. Since 2000, we find that 20 of 42 indicators with time series have been trending in a desirable direction, indicating modest positive change. Qualitative expert elicitation assessed governance and resilience indicators to be most connected to other indicators across themes, highlighting entry points for action—particularly governance action. Literature review and country case studies add context to the assessed interactions across diets, environment, livelihoods, governance and resilience indicators, helping different actors understand and navigate food systems towards desirable change.
Equilibrium and non-equilibrium effects in high pressure phase transformations of carbon
The behavior of carbon in the range 1–100 GPa and 1–10 kK is central to problems in planetary interiors, inertial confinement fusion targets, and high-pressure synthesis of carbon-based materials, but experiments in this regime are difficult and often provide only indirect constraints on phase behavior. As a result, phase boundary loci, structure, and limits of metastability at high pressure remain uncertain. In this work, machine-learning enhanced atomistic simulations are used to address this knowledge gap. We determine the melt line up to 100 GPa, the graphite-diamond phase boundary up to the melt line, and analyze structure of the coexisting phases. We show that the coexisting liquid evolves smoothly with pressure without evidence for a first-order liquid–liquid transition. Orientation-resolved graphite melting simulations indicate that basal-plane interfaces develop a dewetting layer and undergo layer-by-layer melting, producing kinetic hysteresis and an apparent orientation dependence of the melt line. Non-equilibrium quenches from the melt are used to construct a kinetically limiting graphite–diamond phase boundary for rapid quenches from above the melt line, and show that graphite is metastable at pressures of up to ≈ 25 GPa. These results provide bounds on equilibrium and metastable behavior in carbon relevant for interpreting high-pressure experiments and for designing synthesis pathways to specific carbon microstructures.
Detection of thin film phase transformations at high-pressure and high-temperature in a diamond anvil cell
Abstract Quantifying how grain size and/or deviatoric stress impact (Mg,Fe) 2 SiO 4 phase stability is critical for advancing our understanding of subduction processes and deep-focus earthquakes. Here, we demonstrate that well-resolved X-ray diffraction patterns can be obtained on nano-grained thin films within laser-heated diamond anvil cells (DACs) at hydrostatic pressures up to 24 GPa and temperatures up to 2300 K. Combined with well-established literature processes for tuning thin film grain size, biaxial stress, and substrate identity, these results suggest that DAC-loaded thin films can be useful for determining how grain size, deviatoric stress, and/or the coexistence of other phases influence high-pressure phase stability. As such, this novel DAC-loaded thin film approach may find use in a variety of earth science, planetary science, solid-state physics, and materials science applications.
Iron transformation mediates phosphate retention across a permafrost thaw gradient
Phosphorus limits primary productivity in many (Sub-)Arctic ecosystems and may constrain biological carbon sequestration. Iron (III) oxides strongly bind phosphate in soils but can dissolve under flooded, reducing conditions induced by permafrost thaw and ground collapse. The ability for iron to regulate phosphate storage and solubility in thawing permafrost landscapes remains unclear. Here, iron-rich sediments containing iron oxides and organic-bound iron were incubated with or without added phosphate in soils along a permafrost thaw gradient to evaluate how iron-phosphate associations respond to thaw-induced redox shifts. Iron oxides partially dissolved and released sorbed phosphate when incubated in soils underlain by degraded permafrost. Iron complexed by organic matter remained stable but provided no phosphate binding capacity. Phosphate addition enhanced iron oxide dissolution and phosphorus concentrations in associated microbial biomass. Our study demonstrates that the capacity for iron oxides to immobilize and retain phosphate in permafrost peatlands decreases with permafrost thaw.
Transforming the carbon economy: challenges and opportunities in the convergence of low-cost electricity and reductive CO 2 utilization
The increasing availability of renewable electricity at costs competitive with, and even lower than, electricity from fossil sources along with growing interest and recent technological advancements in reducing carbon emissions through CO 2 capture is challenging the status quo in the way that we produce and consume energy and products. Renewable electricity can be leveraged to produce fuels and chemicals from CO 2 , offering sustainable routes to reduce the carbon intensity of our energy and products-driven economy. A number of approaches have been developed for the electron-driven reduction of CO 2 to products, including both direct and indirect (via an energy carrier such as H 2 ) pathways and spanning from electrochemical to biological to thermocatalytic conversion. While these approaches are at various stages of development, there are technical barriers related to each core conversion technology that need to be addressed in order to accelerate commercialization and drive the transition towards a circular carbon economy. In this perspective, we assess and characterize the top technical barriers for utilizing renewable electricity for CO 2 reduction across five different conversion approaches (direct electrochemical, direct bioelectrochemical, direct non-thermal plasma, indirect bioelectrochemical, and indirect thermochemical) under state-of-technology conditions, outline the R&D needs to overcome each barrier, and identify the most promising C 1 –C 3 hydrocarbons and oxygenates based on their relative ease of formation, economic viability, CO 2 utilization potential, and energy storage capacity. Our analysis suggests, based on current reported states of technology, that indirect pathways paired with the formation of C 1 products offer the most technically feasible approach for electron driven CO 2 reduction in the near term. However, as we strive for longer carbon chain molecules, and as technologies continue to advance, there are a multitude of advantages and limitations to be considered for all five approaches.
Structural transformation of sulfidized zerovalent iron and its impact on long-term reactivity
Abstract not provided
Transforming lanthanide and actinide chemistry with nanoparticles
This minireview summarizes and discusses recent progress on the use of nanoparticles in lanthanide and actinide chemistry. We examine different types of nanoparticles and critically analyze their performance in a comparative mode.
Selective signalling of alcohols by a molecular lattice and mechanism of single-crystal-to-single-crystal transformations
A molecular material undergoes spin-switching as it exchanges MeOH, EtOH or n PrOH with acetone from the lattice. The subsequent thermal single-crystal-to-single-crystal desorption of n PrOH is followed by single crystal X-ray diffraction snapshots.