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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Life-Cycle Assessment Integration into Scalable Open-Source Numerical Models (LiAISON) for Prospective Impact Analysis of Novel Technologies

Decarbonizing the industrial sector is a significant challenge in achieving a net-zero greenhouse gas (GHG) emissions economy by 2050 and the Paris Agreement, i.e., a global climate change mitigation target of achieving a maximum average temperature change potential of 1.5 Degrees Celsius or less by 2100 with respect to pre-industrial levels. In the United States (US), the industrial sector accounts for 23% of total GHG emissions and is home to a number of hard-to-electrify activities. The chemicals subsector has the single largest subsector emissions profile after direct emissions from fossil fuel combustion and leakage from fossil fuel distribution systems. Within the chemicals subsector, many processes depend on hydrogen or ammonia precursors. Decarbonizing these two commodities would contribute significantly to decarbonizing the industrial sector as hydrogen could also be used for low carbon steel production (e.g., hydrogen-based direct reduction of iron) and other industrial applications. Emerging technologies require the application of prospective life cycle assessment (LCA), which can account for technology (foreground) scaling and process improvements via learning-by-doing, among others. In many cases, the future system context (background) in which the technologies are assumed to operate in is equally relevant. Background scenarios generated by integrated assessment models (IAM) can coherently incorporate potential future dynamics of the energy-climate-human-land system. Further, IAM scenarios are harmonized across socioeconomic and climate change mitigation pathways, which facilitates the comparability of prospective LCAs using different IAMs. We introduce an open source prospective LCA framework, the Life-cycle Assessment Integration into Scalable Open-source Numerical models (LiAISON), to analyze the non-linear relationships between technology foreground and the future energy system background across a series of midpoint and resource use metrics. The integration of LCA and IAM data is achieved using prospective environmental Impact assessment (PREMISE). We showcase it by assessing two Power-to-Hydrogen (PtH2) processes, namely Solid Oxide Electrolysis (SOE) and Polymer Electrolyte Membrane Electrolysis (PEME). We compare the technologies to a baseline of hydrogen production via natural gas-based Steam Methane Reforming (SMR) in a US context of multiple energy system and climate change mitigation futures. Besides providing an analysis that specifies the LCA results ranges with temporal and geospatial explicitness across the two technologies, metrics, and impact assessment methods, this research also aims to establish a base framework that can be expanded to use other IAM generated scenarios and US open-source life cycle inventory (LCI) databases. We find that the temporal environmental performance of either technology or their difference to SMR is directly influenced by the underlying background dynamics. Additionally we compare our results by linking two other prospective models with LiAISON - GCAM (Global Change Assessment Model) and ReEDS (Regional Energy Deployment System) to analyze the effect of changing background scenarios using varying predictions in life cycle analysis.

decarbonizing↗
DOE OSTI2024

Towards Prospective LCA Using Life-Cycle Assessment Integration into Scalable Open-Source Numerical Models (LiAISON) Framework for Analyzing Emerging Low-Carbon Technologies

Decarbonizing the industrial sector is a significant challenge in achieving a net-zero greenhouse gas (GHG) emissions economy by 2050 and the Paris Agreement, i.e., a global climate change mitigation target of achieving a maximum average temperature change potential of 1.5 Degrees Celsius or less by 2100 with respect to pre-industrial levels. In the United States (US), the industrial sector accounts for 23% of total GHG emissions and is home to a number of hard-to-electrify activities. The chemicals subsector has the single largest subsector emissions profile after direct emissions from fossil fuel combustion and leakage from fossil fuel distribution systems. Within the chemicals subsector, many processes depend on hydrogen or ammonia precursors. Decarbonizing these two commodities would contribute significantly to decarbonizing the industrial sector as hydrogen could also be used for low carbon steel production (e.g., hydrogen-based direct reduction of iron) and other industrial applications. Emerging technologies require the application of prospective life cycle assessment (LCA), which can account for technology (foreground) scaling and process improvements via learning-by-doing, among others. In many cases, the future system context (background) in which the technologies are assumed to operate in is equally relevant. Background scenarios generated by integrated assessment models (IAM) can coherently incorporate potential future dynamics of the energy-climate-human-land system. Further, IAM scenarios are harmonized across socioeconomic and climate change mitigation pathways, which facilitates the comparability of prospective LCAs using different IAMs. We introduce an open source prospective LCA framework, the Life-cycle Assessment Integration into Scalable Open-source Numerical models (LiAISON), to analyze the non-linear relationships between technology foreground and the future energy system background across a series of midpoint and resource use metrics The integration of LCA and IAM data is achieved using prospective environmental Impact assessment (PREMISE). We showcase it by assessing two Power-to-Hydrogen (PtH2) processes, namely Solid Oxide Electrolysis (SOE) and Polymer Electrolyte Membrane Electrolysis (PEME). We compare the technologies to a baseline of hydrogen production via natural gas-based Steam Methane Reforming (SMR) in a US context of multiple energy system and climate change mitigation futures. Besides providing an analysis that specifies the LCA results ranges with temporal and geospatial explicitness across the two technologies, metrics, and impact assessment methods, this research also aims to establish a base framework that can be expanded to use other IAM generated scenarios and US open-source life cycle inventory (LCI) databases. We find that the temporal environmental performance of either technology or their difference to SMR is directly influenced by the underlying background dynamics. Additionally we compare our results by linking two other prospective models with LiAISON - GCAM(Global Change Assessment Model) and ReEDS (Regional Energy Deployment System) to analyze the effect of changing background scenarios using varying predictions in life cycle analysis.

emissions↗
DOE OSTI2024

The Surface Chemistry of Methanol on Pd(111) and H–Pd(111) Surfaces: C–O Bond Cleavage and the Effects of Metal Hydride Formation

Palladium catalysts are frequently employed in processes where methanol is an energy vector or carrier, being useful for the synthesis of methanol from mixtures of carbon dioxide and hydrogen (CO 2 /H 2 ) or its steam reforming on demand. Results of synchrotron-based ambient pressure X-ray photoelectron spectroscopy for the adsorption of methanol on a Pd(111) model catalyst show a rich surface chemistry and complex phenomena that strongly depend on pressure and temperature. At low pressures (< 10 -6 Torr) and temperatures (< 300 K), CO is the dominant decomposition product. Further, as the pressure increases, cleavage of C-H, O-H and C-O bonds is observed, and at elevated temperatures (400-600 K) the formation of CO and CH x /C fragments compete on the surface. Thus, existing reaction networks for methanol decomposition must be modified. Furthermore, surface and subsurface hydrogen (coming from PdH x ) play a significant role in the stability and removal of CH x and C species.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Field Validation of a Pilot-scale Black Liquor Membrane for Water Removal at Ahlstrom-Munksjö Paper Mill in Mosinee, WI

Project Background: The Industrial Technology Validation (ITV) program aims to identify and demonstrate the performance of new, emerging, and underutilized technologies in the industrial sector to help inform decisions towards accelerating commercialization and deployment. Pulp and paper is considered one of the most energy-intensive industries in the manufacturing sector. There are several methodologies for converting wood into pulp in the paper-making industry. The kraft process is a chemical method for producing wood pulp. The kraft process generates black liquor as a byproduct of pulp production. Traditionally, water is evaporated from the liquor by a set of multi-effect evaporators (MEEs), which concentrate weak black liquor (WBL) into strong black liquor (SBL) to support efficient combustion in a recovery boiler. Concentrating black liquor is an energy-intensive step in recovering pulping chemicals and generating high-pressure steam from dissolved wood solids. About 7% of pulp and paper energy usage, or nearly 164 trillion Btu, is used to remove water from black liquor in U.S. kraft pulp mills per year. The U.S. DOE’s IEDO is interested in the black liquor membrane technology evaluated in this report because it offers the potential for a more energy-efficient and less carbon-intensive kraft pulping process across 99 kraft pulp mills in 24 states (Agenda 2020 Technology Alliance 2016). This ITV project validates an innovative black liquor membrane technology for kraft pulp mills to understand its impact and benefits. Via Separations is a technology vendor that developed a graphene oxide membrane system to remove water from WBL before entering the evaporator set. High-pressure positive displacement (HPR) pumps move the black liquor through membranes that separate water and create a more concentrated black liquor. The vendor claims their pre-commercial technology reduces evaporator steam consumption by dewatering WBL before entering the evaporators. They also claim their technology has non-energy benefits such as enhanced soap collection and improved pulp throughput. This evaluation focuses on validating the energy and carbon dioxide (CO 2 e) emissions benefits associated with the membrane system.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Design Assessment of Brayton Cycles for Combined Heat and Power from Nuclear Power Plants

Brayton cycles (BCs) are gaining renewed interest for use in high-temperature nuclear reactors for power production. This study explores the potential of nuclear Brayton systems in industrial combined heat and power (CHP) production. After a review of the historical deployment and technical development of BC systems for nuclear and cogeneration applications several BCs in CHP configurations are assessed when applied to representative high-temperature reactor types. The analysis emphasizes process heat delivery options, electrical efficiency, and component performance for the case of a direct cycle—Helium BC in a high temperature gas reactor, and an open-air Brayton cycle with a high temperature gas reactor. The results highlight thermodynamic trade-offs in cogeneration operation, particularly in recuperated configurations, and compare BC-based CHP with conventional Rankine cycle (RC) performance. Key findings suggest Helium BCs offer viable CHP performance primarily at lower process heat temperatures, with open air cycles being less efficient. The work also demonstrates trade-off between CHP performance and power production performance with a detailed comparison to where steam RC has better performance. The work is designed to be used as a reference work when cogeneration is proposed from high temperature reactors alongside the use of BCs.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Cost analysis of alternative large-scale high-temperature solid oxide electrolysis hydrogen production facilities

We extend our past cost analysis of gigawatt-scale solid oxide electrolysis (SOE) facilities that produce high purity hydrogen gas from water by estimating construction and operating costs for three new alternative design cases: (1) offsite feed steam generation; (2) near-atmospheric pressure (NAP) stack; and (3) onsite electric boiler feed steam generation. Pressure effects on hydrogen electrode-(cathode-)supported SOE cell (SOEC) stack performance are estimated for the same assumed cell and stack construction and used to determine facility-wide stack capital costs for achieving a fixed H2 production at different pressures. Modular balance of plant (BOP) process equipment capital costs are estimated for each new alternative design case using our past equipment sizing, design, and cost data and scaling relationships. Furthermore, we update BOP equipment sizing and design for the NAP case using Aspen®. Vendor quotes for electric boilers are used to estimate costs for the electric boiler design case. Factory and onsite assembly and installation costs for SOEC stacks and BOP equipment are calculated using our past simplified first-principles approach. First-of-a-kind (FOAK) and N th -of-a-kind (NOAK) production maturity cost estimates are included for all results. The case with NAP stacks offers the lowest facility total capital cost (TCC, ~23% lower than base) while use of small electric boilers requires the highest TCC (~3% higher than base). H 2 production prices decrease from the base of ~$\$2.17$ /kgH 2 to ~$\$1.92$/kgH 2 for 1 GW e DC SIP facilities utilizing NAP stacks supplied by offsites steam situated in large modules and blocks for $\$0.030$/kWh e and $0.009/kWh t prices for electricity and thermal energy, respectively. We report all costs in 2021 US dollars.

Balance of plant (BOP) process equipment↗
DOE OSTI2025

Equipment List Comparing Balance of Plant Containing a Heat Pump against a Reference Electricity Generating Plant

Approximately two-thirds of U.S. energy consumption in the industrial and transportation sectors relies on fossil fuels. These sectors require high-quality heat, i.e., thermal energy at very high temperatures, for molecular transformation processes. The Integrated Energy Systems (IES) program aims to assess the economic potential of utilizing nuclear-grade heat from Advanced Reactors (ARs) to meet the high-quality heat demands. By having industrial processes (IPs) supplied with nuclear-generated heat, manufacturers could benefit from more stable and potentially lower energy costs, reducing reliance on volatile fossil fuel markets. The main outcome of the FY24 research was the thermodynamic assessment and gap analysis of steam generation for IP applications. The study completed in June 2024 demonstrated that the required steam temperatures could be achieved by integrating a heat pump into an AR power plant. After identifying the thermal demands of target IPs, multiple balance of plant configurations for the Xe-100 reactor by X-energy, incorporating a heat pump, were analyzed. Their technical feasibilities were assessed, including the design of suitable axial compressors for these applications. Comparative performance analysis showed that thermal efficiency alone is insufficient to evaluate system suitability. To address this, a new indicator (heat factor) was introduced in the report released in September 2024 to quantify the low-quality thermal power needed to produce one unit of high-quality heat for the IP. Results showed that integrating heat pumps into Rankine cycles enables higher steam temperatures, though at the expense of increased thermal energy input. This report builds upon and completes the foundational work previously undertaken. It focuses on the design of two Balance of Plant (BOP) configurations, both based on Rankine energy conversion cycles: “Case 1”, which involves electricity generation only, and “Case 2”, which combines electricity and high-temperature heat generation for industrial use. For each configuration, a comprehensive equipment list was developed, detailing all major components such as turbines, compressors, heat exchangers, pumps, and control systems. These lists will serve as the basis for future comparative cost analyses, with the goal of assessing the number and type of components required to integrate a heat pump into the Rankine cycle and to establish a heat transport system capable of delivering thermal energy from the nuclear plant to an industrial facility. Using the constitutive equations presented in the June 2024 milestone, the operating conditions of all BOP components for both “Case 1” and “Case 2” were evaluated. These parameters—such as temperature, pressure, mass flow rate, and steam quality—served as the basis for calculating the associated thermal and mechanical power flows. The net power required from the heat pump to raise the steam temperature to the target level was also determined. The thermodynamic performance of the configuration was then assessed using the heat factor metric. The key outcome of this analysis is a comparative table that presents the equipment that was used in the “Case 1” and “Case 2” configurations. This study offers a preliminary comparison of the two designs, providing insight into the impact of integrating a heat pump in terms of component requirements and thermal efficiency. This equipment list, together with the evaluated operating conditions, also serves as a foundation for the economic analyses scheduled for the current fiscal year.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

High Temperature Test Facility At Scale Testing, Validation, and Demonstration

Theses slides will be used to brief the Tribal DOE and Council Chairman for the project listed below. The High Temperature Test Facility (HTTF) is a demonstration-scale high temperature electrolysis (HTE) system that provides the ability to produce, process, store, and dispense electrolytically produced hydrogen. The system will be designed to accommodate electrolysis systems from various industry partners. The HTTF will be supplied up to 10 MW of power for electrolysis at 5 separate test article locations, each up to 2MW. The system will include post-processing and compression, storage, and capabilities to provide hydrogen for consumption by future end users. The HTTF will also provide the ability to test and demonstrate an HTE system in a configuration that would simulate the use of a nuclear generated steam supply for the high temperature heat source. The HTTF will be located at the Central Facilities Area (CFA) adjacent to CFA-686 on the INL site, 45 miles west of Idaho Falls.

08 HYDROGEN↗
DOE OSTI2024

Technical and Economic Assessment and Gap Analysis of Advanced Nuclear Reactor Integration with a Reference Oil Refinery

Efforts to identify the most-economic methods to decarbonize several sectors of the U.S. economy are underway. Industrial processes such as crude-oil refining rely heavily on energy-dense and easily stored and transported fossil fuels for powering their operations. Refineries use large amounts of energy, primarily derived from fossil sources to separate crude-oil components, break down heavier hydrocarbons into lighter compounds, remove impurities, reform hydrocarbon molecules, and generate steam and electricity for pumps and compressors and other various auxiliary systems. Crude-oil refining operations such as distillation, cracking, desulfurization, reforming, utilities systems and some offsite facilities collectively account for most of the energy consumption. Other operations such as hydrocracking or hydrotreating also require hydrogen for developing hydrogenation reactions which involve substantial heating to keep the reactors at high-temperature and pressure levels. All heat and energy demands are typically provided by natural gas (NG), oil, or other fuels, which makes refinery industry one of the most-difficult sectors to decarbonize. Nuclear power is a viable and energy-dense source of clean electricity, heat, and hydrogen to provide the large, sustainable energy supply that the refining industry demands. The U.S. Department of Energy’s (DOE’s) Integrated Energy Systems (IES) program is working to perform research and development, design, economic siting, and risk analysis. This state-of-the-art work will enable the first on-site demonstrations and commercial deployments of advanced small modular nuclear reactors (SMNRs) integrated with industries such as chemical production, refining, iron and steel making, and more. IES seeks to demonstrate the ability of advanced nuclear reactors to meet the heat and power demands of these industries while reducing carbon emissions in a sustainable and cost-competitive way. The primary objective of this research effort is to analyze industrial-scale SMNR integration intended to decarbonize refining facilities. The foreseen outcome is the provision of reliable, cost-competitive, and sustainable clean energy, alongside a reduction of carbon emissions. Specifically, the focus of this work lies on meeting the reference facilities’ heat and electricity demands with nuclear power while also supplying clean hydrogen via integrated high-temperature steam electrolysis (HTSE). This report presents a comprehensive technical and economic assessment of the integration of advanced nuclear reactors into a reference refinery, leveraging financial incentives from the Inflation Reduction Act (IRA). The evaluation aims to explore the potential economic benefits and challenges associated with incorporating advanced nuclear reactors into refinery operations, particularly in terms of energy efficiency, economic implications and environmental impact. By examining both the technical feasibility and economic viability, this analysis seeks to identify existing gaps and propose solutions for successful nuclear integration implementation. The findings are intended to provide valuable insights for stakeholders considering the adoption of advanced nuclear reactors in the refining sector. A refinery reference-plant was developed, using an open-source refinery model, Petroleum Refinery Lifecycle Inventory Model (PRELIM) and expert assessment, as a base case for comparison with various nuclear integration options. The capacity of 100 kbd/day (KBD) of heavy crude-oil feed was selected to represent a general coking-type refinery with deep conversion capabilities (incorporating heavy-oil upgrading with FCC, coking, and associated hydrotreating process units), using a heavy crude-oil feed, which represents about 70% of U.S. refineries configurations. A summary of all cases considered in this study is shown in Table 1.

13 HYDRO ENERGY↗
DOE OSTI2025

Supply Chain Energy and Greenhouse Gas Analysis Using the Materials Flows Through Industry (MFI) Tool: Examination of Alternative Technology Scenarios for the U.S. Chemical Sector

Chemical manufacturing is a large and diverse sector of the U.S. economy, with products, fuels, and a wide assortment of materials used daily by both the public and businesses. Currently, several of the largest volume chemicals produced in the United States rely on fossil fuels as a feedstock, energy source, or both. The list of chemicals includes steam cracking products such as ethylene, propylene, benzene, and xylenes as well as products such as ammonia and methanol. The focus for this work is on platform chemicals that are both produced in the largest volume and have a high potential for subsequent processing into more specialized products. In this study, we explore several new pathways that reduce the overall energy consumption and greenhouse gas (GHG) emissions for each product. These pathways include energy efficiency measures applied to existing production methods, the use of bio‐based fuels and/or feedstocks as new production methods, and electrification of high‐energy‐input stages within current production methods. Scenarios for energy demand and GHG reduction were conducted with the National Renewable Energy Laboratory's Materials Flows through Industry tool. Projections of the energy demand and GHG emissions in 2030 and 2050 are included, using grid composition projections from the NREL ReEDS model. The alternative scenarios selected showcase the effect of realistic changes the industry could make, focusing on technologies with a high level of technical readiness.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2025

Thermochemical conversion of waste plastics with coal and biomass to generate value-added products

Co-gasification of waste plastic and waste coal/biomass in steam was investigated to evaluate the effects of operating conditions and low-cost catalyst compositions of coal ash on syngas production and tar mitigation. The results demonstrate the benefits of waste plastic conversion with coal or biomass. A better understanding of these processes will facilitate the development of more accurate kinetic models for industrial-scale chemical recycling.

co-gasification↗
DOE OSTI2025

CO2 Streams Captured From Industrial Processes and Corrosion of Steel Pipelines

Based on the knowledge accumulated in the last decade related to Carbon Capture and Storage (CCS) processes and the identified gaps in knowledge, our study identifies and quantifies the key issues that impact the corrosion of materials, specifically relating to the integrity of structures for the CO2 transport pipelines and provides a better understanding of the materials’ compatibility with CO2 steams with impurities. This will help to understand the corrosion risks associated with CO2 transport and injection and leverage existing infrastructure or rebuild new pipeline networks to transport CO2 with impurities for EOR or geological storage.

CO2 corrosion↗
DOE OSTI2025

Hydrogen-rich syngas production from the steam co-gasification of low-density polyethylene and coal refuse

Gasification provides a promising pathway for transforming waste materials into valuable products, such as fuels and chemicals. Here, this study investigates the steam co-gasification of low-density polyethylene (LDPE) and compressed thickener underflow, representative of coal refuse (CR), in a drop tube reactor. The effects of feed blend ratio (0–100 wt% LDPE) and temperature (800–1000 °C) on syngas composition, tar formation, and process efficiency are examined. The high volatility of LDPE makes it more reactive than CR but also promotes the formation of 2–7 ring aromatic tars. Increasing temperature improves carbon conversion efficiency (CCE), cold gas efficiency (CGE), and syngas yield, although the lower heating value (LHV) of syngas decreases. Hydrogen is the dominant gas product, reaching 59 vol% with the H 2 /CO molar ratio ranging from 2.27 to 4.74. Synergistic effects from alkali and alkali earth metals (AAEMs), particularly K and Ca, in CR ash enhance syngas yield by catalyzing char gasification and tar cracking. Hematite (Fe 2 O 3 ) and ash from sub-bituminous/bituminous coals are explored as tar reforming catalysts. Fe 2 O 3 achieves 100 % tar reforming efficiency, while coal ash, with a lower Fe 2 O 3 content (15 wt%), is less effective at cracking polycyclic aromatic hydrocarbons, particularly naphthalene. These findings demonstrate the flexibility of co-gasification, allowing precise tuning of syngas characteristics for specific downstream applications. Further optimization of waste-derived catalysts could enhance the economic viability of gasification in waste-to-energy processes.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2025

Numerical Investigation of Susceptor-Catalyst Design for Ethylene Generation in Radio Frequency Based Reactors

Ethylene is the most widely produced petrochemical component in the world. Whether reactors are heated directly or indirectly via steam, manufacturers use economies of scale to overcome inherent thermodynamic inefficiencies when burning fossil fuels. While allowing large-scale operations to use alternative sources of energy and raw materials, new methods of supplying energy to chemical reactor systems can reduce the energy waste produced by conventional processes. One viable method for effectively supplying energy to reactor systems is electromagnetic (EM) induction heating. Using the properties of radio frequency (RF) waves, heterogeneous catalysts can be precisely targeted for heating inside reactors. Site-selective heating can greatly lower the energy requirements of the process by supplying heat to reaction sites while reducing needless heat transfer elsewhere. In this study, a microscale model was used to help create guidelines for susceptors and catalysts to improve ethylene production. The oxidative dehydrogenation of ethane is investigated by utilizing several catalysts and potential catalyst/susceptor combinations, with heat provided by an EM susceptor. Having the susceptors and catalyst function separately results in higher gradients in both heat and mass transfer, which drives transport through the catalyst region, while still providing adequate heating for endothermic reactions. However, using a susceptive core with a catalyst covering produces the maximum ethylene concentration.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Numerical simulation for the design of induction heating based radio frequency reactor for ethylene production

Ethylene is a vital petrochemical compound produced in vast amounts yearly by manufacturers that have enough scale to overcome the inherent thermodynamic inefficiencies of the process. In order to address the inefficiencies that prevent smaller scale or intermittent production ethylene, investigation of new production methods are required. In this work, we investigate the use of a radio frequency (RF) based reactor system that generates heat internally as opposed to applying heat externally via steam or direct combustion of fossil fuels. In order to guide the design of an electromagnetic based reactor system, we have created a macroscale model capable of capturing heat generation at the susceptors from a produced electromagnetic field and subsequent chemical reactions. Several susceptor and induction coil designs were investigated to better understand the performance of the system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Bottom-up design of actinide materials from molecular clusters: Demonstration of a general-purpose simulation capability leveraging machine-learned atomic potentials

Actinide thin-film coatings such as uranium dioxide (UO 2 ) play an important role in nuclear reactors and other mission-relevant applications, but realization of their potential requires a deep fundamental understanding of the chemical vapor deposition (CVD) processes used for their growth. The slow experimental progress can be attributed, in part, to the standard safety guidelines associated with handling uranium byproducts, which are often corrosive, toxic, and radioactive. Accurate simulation techniques, when used in concert with experiment, can improve laboratory safety, material durability, and deliverable timeframes. However, state-of-the-art computational methods are either insufficiently accurate or intractably expensive. To remedy this situation, in this project we suggested a machine-learning (ML) accelerated workflow for simulating molecular clustering toward deposition. As a benchmark test case, we considered molecular clustering in steam and assessed independent components of our workflow by comparing with measured thermodynamic properties of water. After analyzing each component individually and finding no fundamental barrier to realization of the workflow, we attempted to integrate the ML component, a Sandia-developed tool called FitSNAP. As this was the first application of FitSNAP to atoms and molecules in the gas phase at Sandia, the method required more fitting data than was originally anticipated. Systematic improvements were made by including in the fit data diatomic potentials, molecular single-bond-breaking curves, and symmetry-constrained intermolecular potentials. We concluded that our strategy provides a feasible pathway toward modeling CVD and related processes, but that extensive training data must be generated before it can be of practical use.

36 MATERIALS SCIENCE↗