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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Improvements to the 115g/115m Cd Nuclear Data

Repeated measurements of the isotope 115m Cd by Los Alamos National Laboratory (LANL), Pacific Northwest National Laboratory (PNNL), and Atomic Weapons Establishment (AWE) have revealed a consistent discrepancy between beta and gamma counting. This suggests that a significant disparity exists between the true value of the isotope’s gamma-ray branching ratios and the values reported by the National Nuclear Data Center (NNDC). Enriched 114 Cd was irradiated using thermal neutrons to produce a high-purity 115m/g Cd source for counting and analysis using traditional singles gamma-ray spectroscopy, liquid scintillation counting, gas-proportional counting, and analysis using the new Gamma-Alpha-Beta-Gamma (GABγ) and Gamma-Alpha-Beta Radio-Isotope EvaLuator (GABRIEL) coincidence detection systems. Using the D-T fusion generated neutrons, reduces the wait time required to let the short-lived 115Cd ground state decay away by leveraging the 1:1 production ratio of the ground and metastable state of 115 Cd from the 115 In (n,p) reaction relative to the 10:1 production ratio of the ground and metastable isotopes of 115 Cd by thermal neutron capture on 114 Cd. However, the much higher flux in from the Washington State University TRIGA reactor is a more rapid method of production of 115m/gCd but requires access to enriched 114 Cd. High purity 115m/g Cd samples were analyzed on regular intervals over a period of 140-days. The activity of 115m Cd measured by beta and gamma show a clear discrepancy using the current best known gamma-ray decay branching ratios. Based on these observations and measurements, a set of new branching ratio recommendations have been produced using conventional counting techniques and the advanced GAB? and GABRIEL instruments.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2022

OPALCO - Decatur Island Solar and Energy Storage Project: An Assessment of Battery Technical Performance

Orcas Power & Light Cooperative (OPALCO) is a member-owned, nonprofit cooperative utility that provides energy services to approximately 11,200 customers across 20 islands in San Juan County, Washington. OPALCO’s mostly hydroelectric power is generated by Bonneville Power Administration and delivered to the islands by submarine cables. In 2016, as part of the second round of funding from the Washington state Clean Energy Fund, OPALCO received a $1 million matching grant to support a project that deployed a 504-kW LG community photovoltaic (PV) system in combination with a 1 MW/2 MWh lithium-iron-phosphate battery energy storage system (BESS) on Decatur Island, Washington. The Decatur Island Substation is essential to ensuring reliable energy for the residents of the San Juan Islands as it is the point of interconnection with the mainland transmission system. The BESS, in combination with the community solar array, will deliver an innovative method to both defer the costly upgrade of the transmission system and allow for other high-value applications intended to benefit the utility and its customers. In 2018, Pacific Northwest National Laboratory (PNNL) completed a preliminary economic assessment for several identified use cases in collaboration with OPALCO. Between August 2021 and May 2022, extensive testing was conducted, and the results were used to assess the technical performance of the BESS subjected to actual field operations. Both reference performance and use case tests were performed: (a) Reference performance tests assess the general technical capabilities of the BESS, such as energy capacity, round-trip efficiency (RTE), ramp rate, and signal tracking capability. These are the first tests performed (baseline) and are repeated after use case tests (post cycle). A standardized U.S. Department of Energy (DOE) energy storage performance protocol was used to characterize the BESS, including representative duty cycle profiles, test procedure guidance, and calculation guidance for determining key characteristics. (b) Use case tests examine the performance of the BESS for specific use cases using duty cycles developed by PNNL in collaboration with OPALCO. Four use cases were selected for testing: 1) demand charge reduction, 2) load shaping, 3) outage mitigation, and 4) transmission deferral. The use case duty cycles were developed based on utility and site-specific characteristics in addition to the technical characteristics and physical capabilities of the BESS. Use case tests were performed between the baseline and post cycle tests. This report describes the BESS and its components, presents testing and performance analysis results, and shares key insights and lessons learned from this project. Outcomes of the tests and analyses will help OPALCO understand the performance of the Decatur Island BESS in its current state and design appropriate operational strategies for this and other BESSs over the long term.

14 SOLAR ENERGY↗
DOE OSTI2021

Characterizing the movements and habitat use of two fish species of concern in a regulated ecosystem

In freshwater ecosystems in the northwest United States, the distribution and movements of fish between their essential habitats are particularly impacted by the presence of hydroelectric dams. Bull Trout Salvelinus confluentus and Westslope Cutthroat Trout Oncorhynchus clarkii var. lewisi are two fish species of concern inhabiting the Pend Oreille River between Idaho and Washington states. The purpose of this study was to identify the behavior and habitat use of Bull Trout and Westslope Cutthroat Trout in the restricted area of the Pend Oreille River, downstream of Albeni Falls Dam (AFD), using a long-term radiotelemetry dataset. Between 2015 and 2018, 24 Bull Trout and 24 Westslope Cutthroat Trout were captured, tagged, and released downstream AFD. Among the fish tagged, 79% (n = 19 of 24) of Bull Trout and 67% (n = 16 of 24) of Westslope Cutthroat Trout were detected during the study period. Our results revealed movements of fish towards tributary confluences mostly in May, June, and July for both species with Bull Trout traveling longer distances than Westslope Cutthroat Trout. Although the sample size was limited, Bull Trout individual movements towards the dam suggested attempts to re-ascend the river, indicating the importance of restoring upstream connectivity.

Garavelli, Lysel↗
DOE OSTI2026

Harnessing citizen science to contextualize adaptation mechanism discovery

Species occupying broad geographic regions have evolved multiple mechanisms to regulate phenological characteristics, enabling adaptations to diverse native habitats. By developing computer vision AI to process citizen science observations across native habitats over North America, we uncovered a consistent latitudinal trend of earlier flowering at higher latitudes in warm-season perennial grasses. To explore the underlying mechanisms of adaptation, we conducted common garden experiments with one species (switchgrass) and discovered the opposite latitudinal flowering-time trend. Integration of differential plasticity of GI-Hd1-FTL1 haplotypes of flowering time regulatory genes, haplotype range, and local environmental profiles found that observations from native habitats capture only part of the genotype-environment-phenotype spectrum established in common garden experiments, therefore reconciling the discrepancy. Two mechanisms emerged as key forces shaping current haplotype ranges and influencing future shifts. Our study highlights the power of combining citizen science observations with designed experiments to uncover mechanisms of adaptation across spatiotemporal scales.

FTL1↗
DOE OSTI2024

Review of Literature and Utility Commission Proceedings Relevant to Integrated System Planning: Annotated Bibliography Prepared to Support the Washington Utilities and Transportation Commission

In 2024 the Washington State Legislature passed the Decarbonization Act for Large Combination Utilities (Engrossed Substitute House Bill 1589 – the Act). The Act requires a large combination electric and gas utility to conduct integrated system planning supporting electrification and gas system decarbonization, including a reduction in the gas rate base. The utility is required to submit the first integrated system plan (ISP) by January 1, 2027. The requirements are to be developed and adopted by the Washington Utilities and Transportation Commission (UTC) by July 1, 2025. In October 2024 Pacific Northwest National Laboratory (PNNL) and Lawrence Berkeley National Laboratory (LBNL) began providing technical assistance to the UTC to support the ISP rulemaking. PNNL and LBNL have prepared this annotated bibliography of research and reports, and state examples of coordinated gas and electric planning, future of gas, and future of heat proceedings in other U.S. States and one Canadian Province. The items described here have been selected by the authors for their potential relevance to the UTC’s integrated system planning rule discussions.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2024

Fast Charging Infrastructure for Electrifying Road Trips to and from National Parks in the Western United States

This study investigated the fast-charging infrastructure needed by 2030 to enable seamless electrified road trips to and from national parks and monuments in seven western states: Washington, Oregon, Idaho, Wyoming, Utah, Nevada, and Arizona. It also estimated impacts to the electric grid. The research team investigated how on-route charging infrastructure projections change with different parameters or assumptions, as do related charging loads and grid impacts. NREL conducted the study in partnership with utility service provider PacifiCorp and Utah State University as part of the Western Smart Regional EV Adoption and Infrastructure at Scale project.

ADVANCED PROPULSION SYSTEMS,ENERGY PLANNING, POLIC↗
DOE OSTI2024

A dataset of recorded electricity outages by United States county 2014–2022

In this Data Descriptor, we present county-level electricity outage estimates at 15-minute intervals from 2014 to 2022. By 2022 92% of customers in the 50 US States, Washington DC, and Puerto Rico are represented. These data have been produced by the Environment for Analysis of Geo-Located Energy Information (EAGLE-I TM ), a geographic information system and data visualization platform created at Oak Ridge National Laboratory to map the population experiencing electricity outages every 15 minutes at the county level. Although these data do not cover every US customer, they represent the most comprehensive outage information ever compiled for the United States. The rate of coverage increases through time between 2014 and 2022. We present a quantitative Data Quality Index for these data for the years 2018–2022 to demonstrate temporal changes in customer coverage rates by FEMA region and indicators of data collection gaps or other errors.

24 POWER TRANSMISSION AND DISTRIBUTION↗
NASA NTRS1992

Diploptene: an indicator of terrigenous organic carbon in Washington coastal sediments

The pentacyclic triterpene 17 beta(H),21 beta(H)-hop-22(29)-ene (diploptene) occurs in sediments throughout the Columbia River drainage basin and off the southern coast of Washington state in concentrations comparable to long-chain plantwax n-alkanes. The same relationship is evident for diploptene and long-chain n-alkanes in soils from the Willamette Valley. Microorganisms indigenous to soils and soil erosion are indicated as the biological source and physical process, respectively, for diploptene in coastal sediments. Similarity between the stable carbon isotopic composition (delta 13CPDB) of diploptene isolated from soil in the Willamette Valley (-31.2 +/- 0.3%) and from sediments deposited throughout the Washington coastal environment (-31.2 +/- 0.5%) supports this argument. Values of delta for diploptene in river sediments are variable and 8-17% lighter, indicating that an additional biological source such as methane-oxidizing bacteria makes a significant contribution to the diploptene record in river sediments. Selective biodegradation resulting from a difference in the physicochemical association within eroded particles can explain the absence of the more-13C-depleted form of diploptene in Washington coastal sediments, but this mechanism remains unproven.

Non-NASA Center↗
DOE OSTI2025

Further Development of the Tamped Richtmyer-Meshkov Instability Method and Application to Molybdenum Dynamic Strength Calibration and Tabulation

The high pressure and high strain rate dynamic strength of Mo is experimentally and computationally investigated in the 3–20 GPa stress, 50–600 C temperature, and 10 5 –10 6 /s strain rate regimes using a modified tamped Richtmyer-Meshkov instability (RMI) method. Modifications to the tamped RMI method include a method to determine loading states during strain, a new strength calibration function based on interface shape, and a robust uncertainty quantification method. These modifications improve fidelity of the tamped RMI method, allowing evaluation of the compensating effects of pressure hardening, strain rate hardening, strain hardening, and thermal softening. The new calibration function based on interface shape is not limited to sinusoidal corrugations and could be applied to additional interface shapes. Plate impact experiments are performed at Argonne National Laboratory’s Advanced Photon Source’s Dynamic Compression Sector operated by Washington State University (DCS), driving a planar shock front through a corrugated Mo-D 2 O or Mo-C 8 F 18 interface, forcing the corrugation to significantly deform. The extent of interfacial deformation, RMI growth, is experimentally observed using X-ray phase contrast imaging at the DCS. RMI jet lengths and jet shapes are extracted from the experimental radiographs, then used to calibrate numerical simulations performed with the Sandia National Laboratories (SNL) hydrocode CTH. Mo yield strength, Y, as a function of shock pressure, P, strain rate, $\dot{\varepsilon }$, accumulated strain, ϵ, relative volumetric compression, RD , and temperature, T , is determined for each impact experiment and presented. The calibrated Mo yield strength values range 1.2–1.8 GPa, with strength generally decreasing as the impact stress increases. This trend is likely caused by thermal softening or strain localization. The tabular yield strength versus loading condition data presented in this paper can be used to fit complex strength models.

Voorhees, T. J. [Sandia National Lab. (SNL-CA), Li↗
DOE OSTI2024

Cropland abandonment between 1986 and 2018 across the United States: spatiotemporal patterns and current land uses

Knowing where and when croplands have been abandoned or otherwise removed from cultivation is fundamental to evaluating future uses of these areas, e.g. as sites for ecological restoration, recultivation, bioenergy production, or other uses. However, large uncertainties remain about the location and time of cropland abandonment and how this process and the availability of associated lands vary spatially and temporally across the United States. Here, we present a nationwide, 30 m resolution map of croplands abandoned throughout the period of 1986–2018 for the conterminous United States (CONUS). We mapped the location and time of abandonment from annual cropland layers we created in Google Earth Engine from 30 m resolution Landsat imagery using an automated classification method and training data from the U.S. Department of Agriculture Cropland Data Layer. Our abandonment map has overall accuracies of 0.91 and 0.65 for the location and time of abandonment, respectively. From 1986 to 2018, 12.3 (±2.87) million hectares (Mha) of croplands were abandoned across CONUS, with areas of greatest change over the Ogallala Aquifer, the southern Mississippi Alluvial Plain, the Atlantic Coast, North Dakota, northern Montana, and eastern Washington state. The average annual nationwide abandoned area across our study period was 0.51 Mha per year. Annual abandonment peaked between 1997 and 1999 at a rate of 0.63 Mha year –1 , followed by a continuous decrease to 0.41 Mha year –1 in 2009–2011. Among the abandoned croplands, 53% (6.5 Mha) changed to grassland and pasture, 18.6% (2.28 Mha) to shrubland and forest, 8.4% (1.03 Mha) to wetlands, and 4.6% (0.56 Mha) to non-vegetated lands. Of the areas that we mapped as abandoned, 19.6% (2.41 Mha) were enrolled in the Conservation Reserve Program as of 2020. Our new map highlights the long-term dynamic nature of agricultural land use and its relation to various competitive pressures and land use policies in the United States.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2018

Bloom Modeling and Prediction of the Harmful Algae Alexandrium in Bellingham Bay, WA

Bellingham, Washington is located near the American-Canadian border in the northwestern part of Washington state, and is bordered on its west side by the Lummi reservation. Between Lummi and Bellingham lies Bellingham bay, which has a history of harmful algae related closures dating back to 1978. The subject of this work is a genus of dinoflagellates: Alexandrium, within which many species have the capacity to produce a suite of toxins known as saxitoxin. These toxins bioaccumulate in bivalves, which in turn cause paralytic shellfish poisoning in marine consumers (mammals, birds, and fish), including humans. Symptoms in humans can range from tingling and numbness to difficulty or inability to breathe, resulting in death. Because of the longstanding history of shellfish gathering among Salish tribes and the fact that Washington is the leading U.S. producer of farmed bivalves, harmful algae blooms impact both native and non-native peoples living in the Salish Sea area negatively. The objective of this work is to identify factors which influence Alexandrium blooms in Bellingham Bay, as well as predict Alexandrium blooms in the future. The method of doing so involves two processes: an initial statistical modeling phase to find in situ and remote sensing observations correlated to bloom density (including, but not limited to: water temperature, chlorophyll-a, salinity, color dissolved organic matter, and discharge rate of local rivers), followed by use of that data as a training set for a recursive neural network. This predictive capacity may inform future closures, help ensure the safety of shellfish consumers, and act as a baseline for future modeling efforts in the region.

Harmful↗
DOE OSTI2026

Transformation of CeO 2 Nanoparticles into Atomically Dispersed Ce Cations Leads to Enhanced Reactivity for Automotive Emissions Control

Nanosized cerium oxide (CeO 2 ) has been extensively used as the oxygen storage component in automotive emission control systems. However, the possible influence of atomically dispersed Ce in these catalysts has not been recognized. Here, in this study, we demonstrate the controllable transformation of ceria nanoparticles into isolated cerium cations on γ-Al 2 O 3 via reductive atom trapping in 10% H 2 at 800 °C, achieving over half-monolayer coverage. Dispersed Ce 1 ions anchored by surface penta- and octa-coordinated Al sites exhibit outstanding thermal stability in air up to 500 °C, enabling further loading of active metals with well-defined catalyst structures. With this strategy, supported single-atom Rh 1 surrounded by dispersed Ce 1 is confirmed to exhibit much superior performance to Rh 1 on bare Al 2 O 3 or nanocrystalline CeO 2 in catalyzing NO reduction by CO, exhibiting a striking one-order-of-magnitude increase in activity. Dispersed Ce 1 exhibits greatly enhanced oxygen transfer capability compared to ceria nanoparticles and introduces a modified reaction mechanism that involves an adjacent Rh 1 –Ce 1 motif, resulting in a greatly decreased activation barrier (from 192 to 96 kJ/mol). The reactivity enhancements are also seen with Ce 1 -promoted Pt nanoparticles for oxidation of CO and hydrocarbons.

Jiang, Dong [Washington State Univ., Pullman, WA (↗
DOE OSTI2026

When and Why Hiring and Training Occur: A Survey of Building Efficiency Contractors

As state and local governments, along with homeowners, work to enhance building energy performance, a sufficiently skilled energy-efficiency workforce is essential for implementing solutions at scale. In recent years, employers in the energy efficiency sector, including building performance contractors, have frequently reported challenges finding qualified workers. Additionally, as building performance technologies evolve and become more sophisticated, current workers need to acquire new skills and practices to maintain high-quality work. This study surveyed 209 contractors involved in building energy performance projects across 37 U.S. states, Washington, D.C., Guam, and the Marshall Islands. The survey aimed to understand their experiences in the labor market, their business practices, and their decision-making processes when hiring new workers and training existing employees. The findings highlight contractors' motivations and considerations in hiring and training, as well as the most significant challenges they face in the labor market. These insights can help workforce development practitioners design training programs that are aligned with workforce needs and responsive to employer concerns.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
NASA NTRS2022

Carbon Monitoring and Above Ground Biomass Trends: Anchor Forest Opportunities for Tribal, Private and Federal Relationships

There are more than 300 million hectares of forested land whithin the conterminious United States essential to sustaining the myriad social/cultural, economic, and ecologic benefits society enjoys from these lands. Nationwide, millions of forested hectares, both private and public, are disappearing functionally and physically throguh serve wildfire fire and land coversion. On many of these lands, management, centered on fire supression, has led to reductions in forest resilience to wildfire. Lands, overstocked with accumulated fuel and faced with a changing climate, are expected to continue this legacy of fire and deteriorating health. A paradigm shift is needed to face the challenges confronting forests and enhance collaborative efforts across multiple foret ownerships. Our ability to leverage emerging technologies and pair them with the knowledge of indigenous peoples presents new opportunities for success. The objectives of this study were to 1) assess the Anchor Forest concept as a framework to leverage collaborative motivations and leadership by indigenous peoples (Tribes) in eastern Washington State to improve forest ecosystem health across legal and political boundaries, 'cross-boundary' management, and 2) demonstrate how the NASA carbon monitoring system (CMS) mapping of products of regional forestland above ground biomass (AGB) density and temporal trends can provide information that supports decisionmakers in their efforts to collaboratively approach improving forest health conditions through management activities.

Tribes; Anchor Forests; Forest Resilience; Collabo↗
DOE OSTI2021

HVAC System Performance for Energy Codes (Technical Brief)

The prescriptive path is likely the most widely used approach for commercial code compliance in the United States. Though easy to implement, the prescriptive approach does not discriminate between high-performing and poorly performing heating, ventilation, air conditioning (HVAC) system configurations that are both minimally compliant. To meet aggressive energy and carbon reduction goals, energy codes will need to transition from prescriptive to performance-based approaches, a transition that is riddled with several challenges. HVAC System Performance is a discipline performance path and provides a simpler solution to HVAC system evaluation compared to whole building performance, while keeping tradeoffs limited to specific building systems. The Total System Performance Ratio (TSPR) is a metric for evaluation of overall system efficiency instead of individual component efficiency, a solution that could also eventually facilitate the transition to a 100% performance-based code structure. TSPR is a ratio that compares the annual heating and cooling load of a building to the annual energy consumed by the building’s HVAC system. A web-based calculation tool has been developed for determining a building’s TSPR. Already incorporated into the 2018 Washington State Energy Code, this approach has also been evaluated by the ASHRAE Standard 90.1 Project Committee and has the potential to provide a comprehensive performance-based approach for HVAC system evaluation and analysis

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

Total System Performance Ratio—A Systems Based Approach for Evaluating HVAC System Efficiency

The prescriptive path is the most widely used approach for commercial code compliance in the United States. Though easy to implement, prescriptive approaches do not typically discriminate between minimally compliant, high-performing and poorly performing HVAC system configurations. Hence, to meet aggressive energy and carbon reduction goals, it is clear that energy codes will need to transition from prescriptive to performance-based approaches, a transition that is riddled with several challenges. This paper discusses a new HVAC system-based performance approach (HVAC System Performance) which provides a simpler solution to HVAV system evaluation compared to whole building performance, while keeping tradeoffs limited to specific building systems. The Total System Performance Ratio (TSPR) is a metric for evaluation of overall system efficiency instead of individual component efficiency, a solution which could also eventually facilitate the transition to a 100% performance-based code structure. TSPR is a ratio that compares the annual heating and cooling load of a building to the annual energy consumed by the building’s HVAC system. A calculation software tool has been developed for determining a building’s TSPR. Already incorporated into the 2018 Washington State Energy Code, this approach is also being evaluated by ASHRAE Standard 90.l Project Committee and has the potential to provide a comprehensive performance-based approach for HVAC system evaluation and analysis.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

Experimental Study of the Fundamental Properties of Warm Dense Mixtures

The aim of the proposed research was to provide a multi-scale study of the properties of warm dense hydrocarbons, by studying the thermodynamic properties through the equation of state and the microscopic properties by x-ray scattering. Understanding the fundamental properties of warm dense mixtures is an intellectual challenge due to the complexity of the system. Unlike liquids or gases, where constituent particle interactions occur through collisions or bonding between valence electrons, in these strongly coupled systems the atoms will be partially ionized and compressed so tightly together that interactions between the inner core electrons can play a role in the systems chemistry. Advances in computational capabilities and development of new theoretical models have been used to predict the properties of mixtures but there is currently no experimental data of the fundamental interaction between the particles in mixtures to test these predictions against. The proposed research was to experimentally investigate the interaction of the different species in hydrocarbons by measuring the compressibility of substances with different carbon and hydrogen ratios and the complexity of the microscopic interactions through elastic and inelastic x-ray scattering. To study the bulk properties of warm dense hydrocarbons we established the Warm Dense Matter Research Laboratory (WDMRL) in the Institute for Shock Physics at Washington State University. The goal was for experiments in the WDMRL to determine shock loading conditions of interest in the hydrocarbon mixtures. We planned on using Hugoniot EOS measurements and a range of carbon and hydrogen concentrations to determine conditions when the EOS of the mixture varied significantly from that of the classical mixing model. Even though shock transit measurements through aluminum foils suggested pressures upto 400GPa, the experiments in the WDMRL were unsuccessful in getting usable shockwave compression data above 100GPa in polystyrene which was below the pressure of interest for hydrocarbon mixtures (>200GPa). To complete the project, we tested a technique using x-ray phase contrast imaging to map the location of tracer layers in a test sample of polycarbonate to record the material motion in dynamically compressed samples. A technique that will be useful for future warm dense matter experiments. These experiments used <200nm gold layers in polycarbonate samples to measure the material velocity and shock speed using x-ray phase contrast imaging. These results were compared to continuum surface measurements performed at ISP and show that the tracer layer technique can measure hydrodynamic properties accurately in dynamically compressed materials.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

A hybrid calorimetry-simulation model of mixing enthalpy for molten salt

Calorimetric determination of enthalpies of mixing (ΔH mix ) in multicomponent molten salts is often interpreted using empirical models that lack physically meaningful parameters. However, for improving pyrochemical separation of spent nuclear fuel, where lanthanides are major fission products and critical elements, a deeper thermodynamic understanding of the link between excess thermodynamic properties and solvation structure is critically needed. In this work, we implement a hybrid and physics-informed framework, MIVM+Calorimetry+AIMD, which integrates experimentally measured ΔH mix (via high temperature drop calorimetry) with solvation structures from ab initio molecular dynamics (AIMD). This approach is demonstrated using LaCl 3 mixed with eutectic LiCl-KCl (58 mol% – 42 mol%) at 873 K and 1133 K. MIVM-derived parameters enable extrapolation of excess Gibbs energy and La 3+ activity across compositions. In contrast, direct ΔH mix predictions from AIMD and polarizable ion model simulations deviate significantly. By incorporating experimentally benchmarked solvation structures into an interpretable thermodynamic model, the MIVM+Calorimetry+AIMD formalism achieves higher accuracy and generalizable method for studying molten salts, offering a robust path for understanding and optimizing molten salt chemistry relevant to nuclear fuel cycles and separation science.

Goncharov, Vitaliy G. [Washington State Univ., Pul↗