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DOE OSTI2024

Soil application of high-lignin fermentation byproduct to increase the sustainability of liquid biofuel production from crop residues

When digestates from anaerobic digestion of crop residues are added to soil, a considerable body of information indicates that soil organic carbon (SOC) levels are comparable to those when crop residues are left in the field. This occurs although the amount of digestate added to soil is diminished by digestion and implies that digestion increases the proportion of carbon inputs stabilized as SOC. Here we examine the likelihood and implications of these features being manifested for soil application of high lignin-fermentation byproduct (HLFB) from liquid biofuel production. We show that steady-state SOC levels are much less sensitive to crop residue removal with HLFB return than without it, and provide an example supporting the feasibility of foregoing process energy and coproduct revenue when HLFB is returned to the soil. Informed by this review and analysis, we expect with moderate confidence that long-term SOC levels for soils amended with HLFB from some liquid cellulosic biofuel processes will not be substantially lower than those occurring when crop residues are left in the field. We have high confidence that the economically optimum rate of fertilizer nitrogen (N) application and N 2 O emissions will be lower at most sites for HLFB return to the soil than if crop residues were left in the field. We estimate that the per hectare N demand for processing crop residues to liquid biofuels is about a third of the per hectare demand for crop production, giving rise to an opportunity to use N twice and thereby realize cost savings and environmental benefits. These observations support but do not prove the hypothesis that a ‘win-win’ is possible wherein large amounts of liquid biofuel feedstock can be obtained from crop residues while improving the economics and sustainability of food and feed production. A research agenda aimed at exploring and testing this hypothesis is offered.

09 BIOMASS FUELS↗

DOE OSTI2025

32 examples of LLM applications in materials science and chemistry: towards automation, assistants, agents, and accelerated scientific discovery

Abstract Large language models (LLMs) are reshaping many aspects of materials science and chemistry research, enabling advances in molecular property prediction, materials design, scientific automation, knowledge extraction, and more. Recent developments demonstrate that the latest class of models are able to integrate structured and unstructured data, assist in hypothesis generation, and streamline research workflows. To explore the frontier of LLM capabilities across the research lifecycle, we review applications of LLMs through 32 total projects developed during the second annual LLM hackathon for applications in materials science and chemistry, a global hybrid event. These projects spanned seven key research areas: (1) molecular and material property prediction, (2) molecular and material design, (3) automation and novel interfaces, (4) scientific communication and education, (5) research data management and automation, (6) hypothesis generation and evaluation, and (7) knowledge extraction and reasoning from the scientific literature. Collectively, these applications illustrate how LLMs serve as versatile predictive models, platforms for rapid prototyping of domain-specific tools, and much more. In particular, improvements in both open source and proprietary LLM performance through the addition of reasoning, additional training data, and new techniques have expanded effectiveness, particularly in low-data environments and interdisciplinary research. As LLMs continue to improve, their integration into scientific workflows presents both new opportunities and new challenges, requiring ongoing exploration, continued refinement, and further research to address reliability, interpretability, and reproducibility.

Computer Science↗

DOE OSTI2024

Stability of fractional Chern insulators with a non-Landau level continuum limit

The stability of fractional Chern insulators is widely believed to be predicted by the resemblance of their single-particle spectra to Landau levels. Here we investigate the scope of this geometric stability hypothesis by analyzing the stability of a set of fractional Chern insulators that explicitly do not have a Landau level continuum limit. By computing the many-body spectra of Laughlin states in a generalized Hofstadter model, we analyze the relationship between single-particle metrics, such as trace inequality saturation, and many-body metrics, such as the magnitude of the many-body and entanglement gaps. We show numerically that the geometric stability hypothesis holds for Chern bands that are not continuously connected to Landau levels, as well as conventional Chern bands, albeit often requiring larger system sizes to converge for these configurations.

2-dimensional systems↗

DOE OSTI2024

Compound-Nucleus and Doorway-State Decays of β -Delayed Neutron Emitters K 51 , 52 , 53

We investigated decays of K 51 , 52 , 53 at the ISOLDE Decay Station at CERN in order to understand the mechanism of the β -delayed neutron-emission ( β n ) process. The experiment quantified neutron and γ -ray emission paths for each precursor. We used this information to test the hypothesis, first formulated by Bohr in 1939, that neutrons in the β n process originate from the structureless “compound nucleus.” The data are consistent with this postulate for most of the observed decay paths. The agreement, however, is surprising because the compound-nucleus stage should not be achieved in the studied β decay due to insufficient excitation energy and level densities in the neutron emitter. In the K 53 β n decay, we found a preferential population of the first excited state in Ca 52 that contradicted Bohr’s hypothesis. The latter was interpreted as evidence for direct neutron emission sensitive to the structure of the neutron-unbound state. We propose that the observed nonstatistical neutron emission proceeds through the coupling with nearby doorway states that have large neutron-emission probabilities. The appearance of “compound-nucleus” decay is caused by the aggregated small contributions of multiple doorway states at higher excitation energy. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

SENSEI at SNOLAB: Single-Electron Event Rate and Implications for Dark Matter

We present results from data acquired by the SENSEI experiment at SNOLAB after a major upgrade in May 2023, which includes deploying 16 new sensors and replacing the copper trays that house the CCDs with a new light-tight design. We observe a single-electron event rate of (1.39±0.11)×10^{-5} e^{-}/pix/day, corresponding to (39.8±3.1) e^{-}/gram/day. This is an order-of-magnitude improvement compared to the previous lowest single-electron rate in a silicon detector and the lowest for any photon detector in the wavelength range between near-infrared and ultraviolet. We use these data to obtain a 90% confidence level upper bound of 1.53×10^{-5} e^{-}/pix/day and to set constraints on sub-GeV dark matter candidates that produce single-electron events. We hypothesize that the data taken at SNOLAB in the previous run, with an older tray design for the sensors, contained a larger rate of single-electron events due to light leaks. We test this hypothesis using data from the SENSEI detector located in the MINOS cavern at Fermilab.

dark matter↗

DOE OSTI2025

Simulating evaporative wet and dry cycles in Gale crater, Mars using thermochemical modeling techniques

The aim of this work is to provide a model‐backed hypothesis for the formation of evaporites—sulfates, borates—in Gale crater using thermochemical modeling to determine constraints on their formation. We test the hypothesis that primary evaporites required multiple wet–dry cycles to form, akin to how evaporite assemblages form on Earth. Starting with a basalt‐equilibrated Mars fluid, Mars‐relevant concentrations of B and Li were added, and then equilibrated with Gale lacustrine bedrock. We simulated the cycles of evaporation followed by groundwater recharge/dilution to establish an approximate minimum number of wet–dry cycles required to form primary evaporites. We determine that a minimum of 250 wet–dry cycles may be required to start forming primary evaporites that consist of borates and Ca‐sulfates. We estimate that ~14,250 annual cycles (~25.6 k Earth years) of wet and dry periods may form primary borates and Ca‐sulfates in Gale crater. These primary evaporites could have been remobilized during secondary diagenesis to form the veins that the Curiosity rover observes in Gale crater. No Li salts form after 14,250 cycles modeled for the Gale‐relevant scenario (approximately 10 6 cycles would be needed) which implies Li may be leftover in a groundwater brine after the time of the lake. No major deposits of borates are observed to date in Gale crater which also implies that B may be leftover in the subsequent groundwater brine that formed after evaporites were remobilized into Ca‐sulfate veins.

58 GEOSCIENCES↗

DOE OSTI2025

Cryptic cycling by electroactive bacterioplankton in Trout Bog Lake

The potential for extracellular electron transfer (EET) is a prevailing genomic feature of humic lake bacterioplankton. However, there has been little evidence for the substantial ecological contribution predicted by genetics. We hypothesized that anoxygenic phototrophic electrotrophs and accompanying heterotrophic electrogens cycle dissolved organic matter (DOM) between oxidized and reduced states. We predicted that such bacterioplankton would exhibit diel-scale oscillations due to the light dependency of photosynthesis. Using Trout Bog Lake in Wisconsin, USA, as our model ecosystem, we profiled the water column with depth-discrete metagenomic, physiochemical, and electrochemical analyses. We observed variation in oxidation reduction potential (ORP) in response to sunlight, initiating at depths populated by anoxygenic phototrophs with EET genes. We developed an automated buoy to measure electric current flow between many pairs of electrodes simultaneously, observing correlation in electron consumption to sunlight. Our results, combined with published metatranscriptomic analysis, indicate the occurrence of electron cycling between phototrophic oxidation (electrotrophic metabolism) by Chlorobium and anaerobic respiration (electrogenic metabolism) by Geothrix, involving DOM. We also repeatedly observed gradual seasonal increases in hypolimnion ORP throughout summer. These diel and seasonal patterns imply that electroactive DOM mediates the ecology of electroactive bacteria in lakes, controlling humic lake methane emissions.IMPORTANCEWe investigated the physical, chemical, and redox characteristics of a bog lake and electrodes hung therein to test the hypothesis that dissolved organic matter is being cycled between oxidized and reduced states by electroactive bacterioplankton powered by phototrophy. To do so, we performed field-based analyses on multiple timescales using both established and novel instrumentation. We paired these analyses with recently developed bioinformatics pipelines for metagenomics data to investigate genes that enable electroactive metabolism and accompanying metabolisms. Our results are consistent with our hypothesis and yet upend some of our other expectations. Our findings have implications for understanding greenhouse gas emissions from lakes, including electroactivity as an integral part of lake metabolism throughout more of the anoxic parts of lakes and for a longer portion of the summer than expected. Our results also give a sense of what electroactivity occurs at given depths and provide a strong basis for future studies.

carbon emissions↗

DOE OSTI2024

Search for baryon junctions in e+A collisions at the electron ion collider

Constituent quarks in a nucleon are the essential elements in the standard “quark model” associated with the electric charge, spin, mass, and baryon number of a nucleon. Quantum chromodynamics (QCD) describes nucleon as a composite object containing current quarks (valence quarks and sea (anti-)quarks) and gluons. These subatomic elements and their interactions are known to contribute in complex ways to the overall nucleon spin and mass. In the early development of QCD theory in the 1970s, an alternative hypothesis postulated that the baryon number might manifest itself through a non-perturbative configuration of gluon fields forming a Y-shaped topology known as the gluon junction. In this work, we propose to test such hypothesis by measuring (i) the Regge intercept of the net-baryon distributions for e+(p)Au collisions, (ii) baryon and charge transport in the isobaric ratio between e+Ru and e+Zr collisions, and (iii) target flavor dependence of proton and antiproton yields at large rapidity, transported from the hydrogen and deuterium targets in e+p(d) collisions. Our study indicates that these measurements at the EIC can help determine what carries the baryon number.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2026

matsim-agents v1.0

matsim-agents is a multi-agent AI framework for atomistic materials simulation and discovery. It orchestrates large language models (LLMs), machine-learned interatomic potentials (MLIPs), and DFT codes into a single agentic loop running on laptops and DOE leadership-class supercomputers. MULTI-AGENT ORCHESTRATION A LangGraph state machine with three nodes: a Planner that converts a natural-language research objective into structured tasks; an Executor that dispatches atomistic tools and loops until the queue is empty; and an Analyst that summarizes results into a human-readable report. State is checkpointed after every step and human-in-the-loop gates can be inserted at any edge. HYPOTHESIS-DRIVEN DISCOVERY CHAT An interactive REPL (matsim-agents chat) that couples LLM dialogue with atomistic simulation. Chemical formulas are automatically detected in conversation turns and trigger a full crystal-phase exploration: structure generation → relaxation → stability scoring → result injection back into the conversation, creating a closed hypothesis-refinement loop. CRYSTAL PHASE ENUMERATION Given a composition, the phase explorer enumerates prototypes by stoichiometry: elemental (fcc/bcc/hcp/sc/diamond), binary 1:1 (rocksalt/CsCl/zincblende/ wurtzite/fluorite/rutile), ternary 1:1:3 (cubic perovskite), ternary 1:2:4 (perovskite + spinel), quaternary 1:1:2:6 (Fm-3m double perovskite). 2-D prototypes (graphene, h-BN, MoS2 2H/1T) and multilayer stacking are also supported via --include-2d and --num-layers. SUPERCELL GENERATION AND SITE DECORATION Auto-tiling to a minimum atom count (--min-atoms), explicit NxNxN tiling (--supercell), symmetry-distinct site decorations (--n-orderings), and isotropic lattice-scale sweeps (--lattice-scales) for volume bracketing. MLFF RELAXATION AND STABILITY SCORING HydraGNN (multi-headed GNN) drives structure relaxation via ASE with FIRE, BFGS, or BFGSLineSearch. Stability output: delta-E/atom ranking across phases and a max-residual-force dynamical-stability proxy. Other MLIPs (MACE, NequIP, Orb) can be plugged in through the same interface. DFT BACKENDS Quantum ESPRESSO pw.x and VASP 6.6 are first-class labellers. Both have validated GPU builds and SLURM/PBS launchers for three DOE platforms: Frontier (AMD MI250X, ROCm), Aurora (Intel PVC, oneAPI), Perlmutter (NVIDIA A100, CUDA). QE produces ~100 binaries (pw.x, ph.x, epw.x, ...). VASP supports scf, relax, vc-relax, and vc-relax-shape run types. ACTIVE-LEARNING LOOP matsim-agents al run CONFIG.yaml drives an iterative HydraGNN-DFT loop: MD generates candidates → ensemble/MC-dropout uncertainty selects the most informative → DFT labels them in parallel inside one allocation → dataset grows → HydraGNN retrains → repeat. DFT backend is a single YAML toggle (dft.backend: vasp | qe). LLM-generated seed structures are supported (no curated POSCAR library needed). Config uses ${VAR}, ${VAR:-default}, ${VAR:?msg} shell-style substitution for cross-user/cross-site portability. LLM BACKENDS Ollama (local, default), vLLM (HPC multi-GPU serving), OpenAI, Anthropic, HuggingFace Transformers+Accelerate. Selected at runtime via flag or env var with no code changes. HPC PORTABILITY Same Python entry points run on Frontier (ROCm 7.2), Aurora (oneAPI), and Perlmutter (CUDA 12). DFT and ML stacks are never co-loaded in the same shell; they couple through the scheduler and filesystem. Advanced multi-node launchers (serve, discovery-chat, single-relaxation, active-learning, QE warm-start) are provided for all three platforms. CODABENCH COMPETITION BUNDLE A self-contained benchmark: 159 atomistic test structures across 11 material classes, 5 tasks (formation energy, forces, ML relaxation, AI-DFT relaxation, phase stability ranking), public/private leaderboard split (30/70), and four ready-to-run baselines: MACE-MP-0, HydraGNN, UMA, AllScAIP.

Lupo Pasini, Massimiliano [Oak Ridge National Labo↗

DOE OSTI2024

Monsoonal MCS Initiation, Rainfall, and Diurnal Gravity Waves over the Bay of Bengal: Observation and a Linear Model

Abstract Previous observational studies have indicated that mesoscale convective systems (MCSs) contribute the majority of precipitation over the Bay of Bengal (BoB) during the summer monsoon season, yet their initiation and propagation remain incompletely understood. To fill this knowledge gap, we conducted a comprehensive study using a combination of 20-yr satellite observations, MCS tracking, reanalysis data, and a theoretical linear model. Satellite observations reveal clear diurnal propagation signals of MCS initiation frequency and rainfall from the west coast of the BoB toward the central BoB, with the MCS rainfall propagating slightly slower than the MCS initiation frequency. Global reanalysis data indicate a strong association between the offshore-propagating MCS initiation frequency/rainfall and diurnal low-level wind perturbations, implying the potential role of gravity waves. To verify the hypothesis, we developed a 2D linear model that can be driven by realistic meteorological fields from reanalysis. The linear model realistically reproduces the characteristics of offshore-propagating diurnal wind perturbations. The wind perturbations, as well as the offshore propagation signals of MCS initiation frequency and rainfall, are associated with diurnal gravity waves emitted from the coastal regions, which in turn are caused by the diurnal land–sea thermal contrast. The ambient wind speed and vertical wind shear play crucial roles in modulating the timing, propagation, and amplitude of diurnal gravity waves. Using the linear model and satellite observations, we further show that the stronger monsoonal flows lead to faster offshore propagation of diurnal gravity waves, which subsequently control the offshore propagation signals of MCS initiation and rainfall. Significance Statement Rainfall over the Bay of Bengal (BoB) is primarily contributed by large and organized rainfall systems in the summer monsoon season. During this season, these systems are commonly observed over the east coast of India around midnight, the western BoB in the morning, and the central BoB in the afternoon. This eastward rainfall propagation is confirmed by observations, reanalysis data, and a theoretical model to have a strong association with atmospheric diurnal gravity waves. These waves are caused by land–sea thermal contrast and can trigger rainfall systems over the offshore regions. We also found that the diurnal gravity waves, as well as their triggered rainfall systems, can be greatly modulated by the large-scale monsoonal flows. All the above findings improve our understanding of diurnal rainfall cycle over the BoB and may contribute to the future improvement of rainfall forecast over the region.

Meteorology & Atmospheric Sciences↗

DOE OSTI2025

Decomposing Cloud Radiative Feedbacks by Cloud-Top Phase

Changes in cloud scattering properties and emissivity that arise from atmospheric warming cause substantial radiative feedbacks in model projections of anthropogenic climate change, and the relative importance of the underlying mechanisms is poorly understood. One leading hypothesis is that ice-to-liquid conversions cause clouds to optically thicken, producing a major negative feedback. We test this hypothesis by developing a method to decompose cloud radiative feedbacks by cloud-top phase. The method is applied to an ensemble of six state-of-the-art global climate models run with prescribed sea surface temperature. In these simulations, the global mean of the net cloud scattering and emissivity feedback from cloud-phase conversions ranges from −0.17 to −0.01 W m −2 K −1 , while the overall net cloud feedback ranges from 0.02 to 0.91 W m −2 K −1 . The multimodel mean of the cloud scattering and emissivity feedback from cloud-phase conversions is approximately 19% of the magnitude of the multimodel mean of the overall cloud feedback (−0.10 vs 0.52 W m −2 K −1 ). These results indicate that cloud-phase conversions cause a robust negative feedback by changing cloud scattering and emissivity, but this mechanism makes a modest contribution to the overall cloud feedback at the global scale.

Climate change↗

DOE OSTI2025

Extreme heat vulnerability of manufactured housing in arid urban environments

This article explores the role of land cover in relation to housing type and tenure in shaping exposure to extreme urban heat, focusing on residents of mobile and manufactured housing (MH). We hypothesize that MH residents will experience greater exposure to extreme heat than those living in other housing types due to lower levels of proximate vegetation. This hypothesis is based on the unique property relations and tenure regimes that characterize MH, which may disincentivize investments in planting and maintaining trees and vegetation in arid environments. To test this hypothesis, we compare the amount of vegetation on properties across housing types, within-type tenure arrangements and between three urbanized areas in Arizona with different levels of exposure to extreme heat. To conduct this comparison, we combine multispectral land cover data for 1.7 million parcels with tax assessor data and building footprints to measure land cover at a high resolution. We find that MH units have significantly less vegetation than single-family residential properties, and that MH units in MH parks have less vegetation than those on individual lots. We conclude that municipalities should promote (e.g. through incentives or other policy interventions) the planting of more vegetation around MH units where there is a risk of extreme heat exposure. Future research can expand this analysis with a closer examination of how municipal ordinances and policies affect land cover by housing type and tenure.

heat↗

DOE OSTI2026

Data for Impacts of Legacy and Contemporary Nitrogen Inputs on N2O and CO2 Emissions in Miscanthus and Maize Cultivated Soils

Nutrient inputs influence the sustainability of bioenergy crop production through contemporary (shortly after addition) and legacy effects (persisting over years) on microbial nitrogen (N) and carbon cycling, which contribute to greenhouse gas emissions. However, the relative importance of contemporary and legacy effects and how that could vary by crop functional types is poorly understood. Considering its rhizomatous roots and perennial growth, we hypothesized that Miscanthus × giganteu s ( M × g ) would be more sensitive to legacy N fertilization and the historical context of its environment than an annual crop like maize. To test this hypothesis, we examined the effects of legacy and contemporary N inputs on nitrous oxide (N2O) and carbon dioxide (CO2) emissions, as well as key N cycling genes in soils where M × g and maize were grown. A 150-day soil incubation experiment was conducted using soils from a long-term M × g and maize fertility experiment with three historic N fertilization rates (0, 112, and 336 kg N ha−1 year−1) and a contemporary amendment (60 mg N kg−1) with negative control (0 mg N kg−1). We observed significant increases in cumulative N2O emissions in M × g soils relative to maize soils, particularly at higher legacy fertilization rates, while contemporary N had no significant effect. Bacterial amoA gene abundance, which plays a significant role in nitrification in nutrient-rich soils, also increased with higher legacy fertilization rates in M × g soils but was unaffected by the contemporary N. In maize soils, legacy and contemporary N did not significantly affect N2O emissions, but cumulative CO2 emissions and amoA gene abundance significantly increased. The abundances of norB genes were not significantly influenced by either legacy fertilization or contemporary N amendments in either soil. Our findings demonstrate the greater importance of fertilization history over contemporary N in mediating soil N2O emissions, particularly for perennial bioenergy crops.

Carbon↗

DOE OSTI2025

A novel framework for increasing research transparency: Exploring the connection between diversity and innovation

A split sample/dual method research protocol is demonstrated to increase transparency while reducing the probability of false discovery. We apply the protocol to examine whether diversity in ownership teams increases or decreases the likelihood of a firm reporting a novel innovation using data from the 2018 United States Census Bureau’s Annual Business Survey. Transparency is increased in three ways: 1) all specification testing and identifying potentially productive models is done in an exploratory subsample that 2) preserves the validity of hypothesis test statistics fromde novoestimation in the holdout confirmatory sample with 3) all findings publicly documented in an earlier registered report and in this journal publication. Bayesian estimation procedures that leverage information from the exploratory stage included in the confirmatory stage estimation replace traditional frequentist null hypothesis significance testing. In addition to increasing statistical power by using information from the full sample, Bayesian methods directly estimate a probability distribution for the magnitude of an effect, allowing much richer inference. Estimated magnitudes of diversity along academic discipline, race, ethnicity, and foreign-born status dimensions are positively associated with innovation. A maximally diverse ownership team on these dimensions would be roughly six times more likely to report new-to-market innovation than a homophilic team.

Science & Technology - Other Topics↗

DOE OSTI2026

2004-2006 Puget Sound Traffic Choices Study

The 2004-2006 Puget Sound Traffic Choices Study tested the hypothesis that time-of-day variable road tolling in Seattle, Washington, could reduce traffic congestion and generate revenue. In 2002, the Puget Sound Regional Council received a grant from the Federal Highway Administration for a pilot project on congestion-based tolling. To test the hypothesis, the study placed global positioning system data loggers into the vehicles of about 275 households in the Seattle metropolitan area. The project recorded roughly 18 months of trip data (from November 2004 to April 2006) and included more than 400 vehicles. For most vehicles, the tolling influence experiment phase of the study began in July 2005 and lasted for 32 weeks. The three months immediately preceding the experiment period for each vehicle served as the control period.

1Hz data↗

DOE OSTI2024

Multiphysics Simulations of Nanofibrous High Power Targets for the Inference of Failure Modes

Fermilab s High Power Targetry Research and Development (HPT R&D) group have been developing and studying an electrospun nanofiber target concept to support the need for robust targets in future fixed target facilities. These nanofiber mats have demonstrated resistance to radiation damage, and the free motion of the individual fibers is expected to mitigate the cyclic stresses induced by a pulsed, high-power beam. To evaluate the efficacy of this concept, nanofiber mat samples have been sent by the HPT R&D group to the HiRadMat facility at CERN for prototypic thermal shock testing; the outcomes of these experiments show that the survivability of a nanofiber target depends on its construction parameters, in particular the packing density of the fibers. Samples with higher packing densities have consistently been destroyed by exposure to the HiRadMat beam, with a hole at the beam center visible, and layers of nanofibers peeled away from the center hole, whereas samples with lower densities have survived with limited damage. The exact reason for the failure of the higher density targets was unclear at the time of the original experiments, but the results of our recent multiphysics simulations which recreate the experiments support the hypothesis that the expansion and pressurization of the air inside the target after being heated by the pulsed beam is the cause; in a high density nanofiber mat, the motion of air through the pores of the mat is much more restricted, and induces a larger pressure on the fibers, blowing the mat apart. In this talk, we ll share the results of these simulations and discuss how they support this hypothesis.

Asztalos, Will↗

DOE OSTI2024

Electrodeposition of Tungsten using Hydrotropic Agents

The current work sought to electrodeposit tungsten from water-based solutions. The work’s initial hypothesis was that methoxide reducing agents could be used to generate urea anions that could enable tungsten electrodeposition. Unfortunately, this hypothesis was found to be incorrect. However, the work led to the understanding that chemical reducing agents not only enable the electrodeposition of refractory metals like rhenium from water-based solutions, but that the key to plating tungsten in the future involves chemical reduction followed by stabilization with proper ligands. The work resulted in a manuscript under review at Inorganic Chemistry Communications on the discovered of L-histidine as a suitable reducing agent from rhenium electrodeposition. Rhenium-tungsten alloys with 4% tungsten were deposited. A technical advance was filed for the rhenium chemistry and parts were delivered to an internal Sandia customer that used the chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Pore architecture controls on mineral reactivity

Mineral dissolution rates measured in natural environments are much slower than those measured in laboratory settings. This project tested the hypothesis that the way fluid flows through rocks in natural systems creates areas where mineral dissolution is fast and areas where mineral dissolution is slow. This hypothesis was tested with a combination of laboratory experiments and numerical simulation. We demonstrated a separation of fluid flow pathways and rates of mineral dissolution in laboratory experiments for the first time using an experimental approach where we created synthetic rocks that have different ratios of connected and dead-end pathways for fluid flow. In laboratory experiments with higher proportions of dead-end pathways, the mineral dissolution rates were slower. We found that where fluid flows through connected pathways the continuous refreshing of fluid at the mineral surface creates conditions where dissolution is fast. In contrast, where fluid either flows slowly through poorly connected pathways or is stagnant in dead-end pathways, mineral dissolution is slow. The results from this project suggest that the overall slowing of rates of mineral dissolution is important when the proportion of dead-end pathways is greater than ~40%. This project informs our understanding of the way that fluids react with rocks in carbon dioxide sequestration and enhanced geothermal projects where fluids are purposefully injected into rocks for energy applications.

58 GEOSCIENCES↗