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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,423 records · Page 79
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Real Time - Optimal Power Flow Based Distributed Energy Resources Management System (DERMS) (CRADA Number CRD-20-16909 Final Report)

The integration of behind-the-meter distributed energy resources (DERs) into distribution systems brings transformative changes to power systems. This requires operators and planners to find solutions to modernize electric grids and to effectively manage DERs for grid services. NREL developed novel DER management algorithms (referred to as Real-Time Optimal Power Flow, RT-OPF) through U.S. Department of Energy (DOE)-funded efforts, including Advanced Research Projects Agency–Energy (ARPA-E) Network Optimized Distributed Energy Systems (NODES) funding. This cutting-edge control technology aims to modernize distribution systems with large amounts of DER integration, which will help utilities solve issues brought by renewable integration and build resilient and renewable-based electric grids nationwide. Utilidata worked with NREL to investigate the commercialization opportunity of this RT-OPF-based distributed energy resource management system (DERMS). In this project, NREL performs the technology transfer of the RT-OPF to Utilidata to help them fully understand the RT-OPF solution, to identify potential engineering hurdles, and to assess the expected commercial value of various RT-OPF use cases and deployment. The technology transfer work includes two major tasks. First, NREL performs an in-depth knowledge transfer of the entire RT-OPF solution to Utilidata to help them gain an extensive and detailed understanding of the complete RT-OPF solution. In this task, NREL provides exhaustive information (e.g., documentation, code packages, laboratory and field trial data, performance results) while conducting in-depth training sessions to provide a thorough explanation of the entire solution. NREL hosts meetings to present different topics related to the RT-OPF solution, and question-and-answer sessions are included in each meeting to better explain the RT-OPF-related work. Second, the RT-OPF simulations are performed in a laboratory environment. The main objectives of this task are to walk through with Utilidata engineers how to set up a simulation of RT-OPF, identifying each RT-OPF code block/component in operation, learning how these components interact with each other, and eventually running RT-OPF simulations under various system conditions. This task helps Utilidata engineers understand performance limitations and constraints while also quantifying the commercial value of the RT-OPF for different use cases. Based on these two tasks, Utilidata engineers should be able to define and prioritize the next steps of RT-OPF implementation with an eye toward commercial success and scalability of the solution. The next steps are expected to be part of a new project following the conclusion of this project.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2023

Impact of Oxygen Storage Components in Prototype Pd-Based Three-Way Catalysts under Exhaust Conditions Relevant to Propane Engines

With increasing concerns about global warming, the push for sustainable and eco-friendly fuels is accelerating. Propane, recognized as liquefied petroleum gas or LPG, has garnered research interest as an alternative fuel due to its notable advantages, including a high-octane rating, reduced greenhouse gas emissions, and potential cost-effectiveness. However, to realize its full potential as an alternative fuel it is essential to develop catalysts that efficiently handle emissions at low temperatures. In our research, we investigated three distinct palladium (Pd)-based three-way catalyst (TWC) formulations (PdRh, Pd-only, and Pd-OSC) to investigate the influence of typical TWC components rhodium (Rh) and oxygen storage components (OSC) in exhaust scenarios relevant to propane-fueled engines. Among these, the formulation containing oxygen storage components (Pd-OSC) showed the highest reactivity for both NO and C 3 H 8 while minimizing performance degradation from hydrothermal aging (HTA). Notably, the temperature of 50% conversion (T50) for propane in the Pd-OSC fresh and HTA sample was lower by 30 °C and 13 °C, respectively, compared to the Pd-only sample, highlighting the role of oxygen storage materials in enhancing catalyst performance, even without dithering. Additionally, N 2 physisorption showed that the PdOSC sample has a higher surface area and increased pore volume. This underscores the idea that OSC materials not only augment the catalyst’s porosity but also optimize reactant accessibility to active sites, thus elevating catalytic efficiency. In addition to evaluating performance, we further explored the performance and characteristics of the catalysts using catalytic probe reactions, such as water–gas shift and steam reforming reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

A New Residual Strain Mapping Program Using Energy Dispersive X-Ray Diffraction at the Advanced Photon Source

Here, the ability to non-destructively map the residual strain field inside an engineering component is important for predicting its fatigue life or developing processing methods to prevent failure or enhance performance. In this paper, we describe a new residual strain mapping program at the Advanced Photon Source, Argonne National Laboratory. The new program is based on energy dispersive x-ray diffraction (EDXRD). It is capable of non-destructively penetrating a several- cm thick polycrystalline sample fabricated from engineering alloys using high-energy x-rays and measuring the residual strain field with mm or better spatial resolution and approximately ±1 x 10 -4 strain resolution. A multi-element detector array is employed to measure multiple strain components simultaneously. The residual strain mapping setup is augmented with a high-energy tomography capability, allowing precise alignment of the material volume of interest for residual strain mapping and providing a complementary view of the structure to understand the measured strain field. These measurement capabilities are demonstrated using several strain mapping examples ranging from polycrystalline structural alloys to biological materials. We also provide some guidance for the future users of the program for a successful residual strain mapping experiment. We are expanding the capabilities of the new setup with various in situ capabilities including thermo-mechanical loading.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Selective catalytic reduction of NOx with NH 3 over Ce-Mn oxide and Cu-SSZ-13 composite catalysts – Low temperature enhancement

A composite catalyst comprised of ceria-manganese oxide and Cu-SSZ-13 components represents a potential solution for improving selective catalytic reduction (SCR) of NOx by ammonia. Here, clarity is provided to the pathway of promotion on these catalysts at low temperatures (< 200 °C), and it is shown that improved performance comes solely from interaction of the oxide phase with Brønsted acid bound NH 3 . We demonstrate that at low temperatures, the catalytic components interact via oxide-derived nitrites/nitrite-precursors (e.g., HONO, N 2 O 3 ) reacting with Brønsted acid bound NH3 from the zeolite. Then, only at elevated temperatures is the influence of the oxide phase on Cu redox in the Cu-SSZ-13 observed. Furthermore, we show how the oxide component has the great potential to circumvent NH 4 NO 3 inhibition on Cu-SSZ-13 in the composite catalysts at low temperatures by bypassing the formation of nitrates from NO 2 disproportionation, thus providing a practical solution to improving low temperature SCR reactivity.

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

Informative and non-informative decomposition of turbulent flow fields

Not all the information in a turbulent field is relevant for understanding particular regions or variables in the flow. Here, we present a method for decomposing a source field into its informative Φ I (x, t) and residual Φ R (x, t) components relative to another target field. The method is referred to as informative and non-informative decomposition (IND). All the necessary information for physical understanding, reduced-order modelling and control of the target variable is contained in Φ I (x, t), whereas Φ R (x, t) offers no substantial utility in these contexts. The decomposition is formulated as an optimisation problem that seeks to maximise the time-lagged mutual information of the informative component with the target variable while minimising the mutual information with the residual component. The method is applied to extract the informative and residual components of the velocity field in a turbulent channel flow, using the wall shear stress as the target variable. We demonstrate the utility of IND in three scenarios: (i) physical insight into the effect of the velocity fluctuations on the wall shear stress; (ii) prediction of the wall shear stress using velocities far from the wall; and (iii) development of control strategies for drag reduction in a turbulent channel flow using opposition control. In case (i), IND reveals that the informative velocity related to wall shear stress consists of wall-attached high- and low-velocity streaks, collocated with regions of vertical motions and weak spanwise velocity. This informative structure is embedded within a larger-scale streak–roll structure of residual velocity, which bears no information about the wall shear stress. In case (ii), the best-performing model for predicting wall shear stress is a convolutional neural network that uses the informative component of the velocity as input, while the residual velocity component provides no predictive capabilities. Finally, in case (iii), we demonstrate that the informative component of the wall-normal velocity is closely linked to the observability of the target variable and holds the essential information needed to develop successful control strategies.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Advanced Modular Sub-Atmospheric Hybrid Heat Engine (Phase 1 Final Report)

The Phase 1 Final Report describes the results of the work completed during the “Advanced Modular Sub-Atmospheric Hybrid Heat Engine” project. The objectives of Phase 1 work were to develop a conceptual design of the turbine-based modular hybrid heat engine (MHHE), including thermodynamic cycle analysis, define the nominal engine component boundary conditions, identify technology gaps, and develop a detailed test plan to address these gaps through bench scale testing in a potential subsequent Phase 2 project. To achieve the project objective, the following activities were performed in Phase 1 work: (1) Market analysis and primary fuel selection, (2) Conceptual design and integrated layout development, (3) Design support and key components characterization, (4) Planning to move technology to pre-commercial demonstration.

42 ENGINEERING↗
DOE OSTI2020

PV Field Reliability Status--Analysis of 100,000 Solar Systems

In this paper, we analyzed annual production data from 100 000 photovoltaic systems as well as comments relating to their performance and maintenance. Our analysis revealed that 80% to 90% of all systems performed within 10% of the predicted production or better. Also, 56% of the systems were still performing above P50 or the median at 5 years. However, a small but significant tail of about 7000 systems perform below P90 expectations. In general, residential systems have a lower rate of failure than utility or commercial systems. Despite higher rates of component failures, utility systems lose less power than residential or commercial systems. This outcome is likely due to closer monitoring and better operations and maintenance practices. Inverters are still the components that reportedly fail most often (4%-6%), but other failures such as unspecified repair and meters cause more production loss. Reported module failures are relatively rare (0.2%) and are within the range of historical values. Installation quality affects performance and safety as indicated by data showing connector, wiring, breaker, and fuse failures due to undersizing, electrical design, and improper connection. Lastly, early detection of degradation and proactive response resulted in less impact on production than reactive, unplanned repairs.

14 SOLAR ENERGY↗
DOE OSTI2022

Application of Margin-Based Methods to Assess System Health

Health management of complex systems such as nuclear power plants is an essential task to guarantee system reliability. This task can be greatly enhanced by constantly monitoring asset status and performances and process such data (through anomaly detection, diagnostic, and prognostic computational algorithms) to identify asset degradation trends and faulty states. While such information and data are typically available for many of the assets, they are not propagated from the asset to the system level in order to identify the most critical assets and prioritize maintenance and surveillance activities. The main reason is driven by the fact that current reliability modeling techniques are inadequate to process such information/data. This is due to the nature of these techniques which are based on the concept of failure rate/probability that do not serve an operational context where quantitative asset health information is available. Simply stated, current reliability techniques serve a run-to-failure operational setting and not a predictive maintenance one where the goal is to perform maintenance and surveillance activities only when they are needed based on asset health. The risk informed asset management (RIAM) project is focusing on the development of a different kind of reliability modeling techniques designed to adequately serve a predictive operational setting. Such reliability techniques move aways from a failure rate/probability to a margin-based mindset where margin is here used as a metric to quantify asset health based only on current and past operational experience of the asset under consideration. In addition, margin-based reliability techniques are able to propagate asset health information from the component to system level and provide importance measure to each asset. This report summarizes a recent activity performed in collaboration with plant modernization pathway designed to integrate monitoring data into margin-based reliability models. Such activity focuses on a specific system of an existing nuclear power plant where large amount of historic monitoring data is used to monitor asset and system health.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Effect of geometry and operational parameters on the dehumidification performance of a desiccant coated heat exchanger

Solid desiccant dehumidification systems are an alternative to vapor-compression-based air dehumidification systems. They use solid desiccant materials to adsorb air moisture in space cooling. DCHE can integrate the cooling component in the heat exchanger to achieve higher dehumidification capacity. Comprehensive numeric modeling would be necessary to assist in the design and operation of the DCHE under development to achieve maximum performance. Here, we provide the details of a heat and mass transfer model developed for this purpose. The model aims to cover a gap in existing models by independently modeling heat transfer on the solid desiccant, fin, and tube. The model results were compared with an experimental reference for validation. The air outlet humidity and temperature results for dehumidification and regeneration showed a deviation lower than 15% from the experiment. The validated model was used to perform a parametric study for a series of design and operating conditions. The parametric analysis showed that an increase of 25% in desiccant layer thickness and thermal contact resistance between solid elements reduces moisture removal by 9.1% and 1%, respectively. These results indicate the need to independently model the desiccant layer.

42 ENGINEERING↗
DOE OSTI2023

SCOMAP-XD : atomistic deuterium contrast matching for small-angle neutron scattering in biology

The contrast-variation method in small-angle neutron scattering (SANS) is a uniquely powerful technique for determining the structure of individual components in biomolecular systems containing regions of different neutron scattering length density ρ . By altering the ρ of the target solute and the solvent through judicious incorporation of deuterium, the scattering of desired solute features can be highlighted. Most contrast-variation methods focus on highlighting specific bulk solute elements, but not on how the scattering at specific scattering vectors q , which are associated with specific structural distances, changes with contrast. Indeed, many systems exhibit q -dependent contrast effects. Here, a method is presented for calculating both bulk contrast-match points and q -dependent contrast using 3D models with explicit solute and solvent atoms and SASSENA , an explicit-atom SANS calculator. The method calculates the bulk contrast-match points within 2.4% solvent D 2 O accuracy for test protein–nucleic acid and lipid nanodisc systems. The method incorporates a general model for the incorporation of deuterium at non-exchangeable sites that was derived by performing mass spectrometry on green fluorescent protein. The method also decomposes the scattering profile into its component parts and identifies structural features that change with contrast. The method is readily applicable to a variety of systems, will expand the understanding of q -dependent contrast matching and will aid in the optimization of next-generation neutron scattering experiments.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Energy Consumption and Cost Reduction of Future Light-Duty Vehicles through Advanced Vehicle Technologies: A Modeling Simulation Study Through 2050

The U.S. Department of Energy’s (DOE’s) Vehicle Technologies Office (VTO) and Hydrogen and Fuel Cell Technologies Office (HFTO) aim to develop sustainable, affordable and efficient technologies for transportation of goods and people. Translating investments in advanced transportation component technologies and powertrains to estimate vehicle-level fuel savings potential is critical for understanding DOE’s impact. In this work, we simulated technologies funded by VTO and HFTO for light duty vehicles. The simulations were performed across: Multiple powertrain configurations (i.e., conventional, power-split, extended-range electric vehicle, battery electric drive, and fuel-cell vehicles), Vehicle classes (i.e., compact car, midsize car, small sport utility vehicle [SUV], midsize SUV, and pickup trucks); and Fuels (i.e., gasoline, diesel, hydrogen, and battery electricity). These various technologies are assessed for six different timeframes: laboratory years 2015, 2020, 2025, 2030, and 2045. A delay of 5 years is assumed between laboratory year and model year (year technology is introduced into production). Finally, uncertainties are included for both technology performance and cost aspects by considering two cases: Low case, aligned with DOE technology manager estimates of expected original equipment manufacturer (OEM) improvements based on regulations, business as usual; and High case, aligned with aggressive technology advancements based on R&D targets developed through support by VTO & HFTO. These scenarios are not intended as predictions of future performances. The energy and cost impact of different technologies were estimated using Autonomie (www.autonomie.net), Argonne vehicle system simulation tool. Autonomie is a state-of-the-art vehicle system simulation tool used to assess the energy consumption, performance and cost of multiple advanced vehicle technologies across classes (from light to heavy duty), powertrains (from conventional to HEVs, FCEVs, PHEVs and BEVs), components and control strategies. Autonomie is packaged with a complete set of vehicle models for a wide range of vehicle classes, powertrain configurations and component technologies, including vehicle level and component level controls. These controls were developed and calibrated using dynamometer test data. Autonomie has been used to support a wide range of studies including analyzing various component technologies, sizing powertrains components for different vehicle requirements, comparing the benefits of powertrain configurations, optimizing both heuristic and route based vehicle energy control and predicting transportation energy use when paired with a traffic modeling tool such as POLARIS. This report documents the assumptions and estimates the vehicle-level energy consumption benefits and associated technology costs for the various types of light duty vehicles. All details of vehicle assumptions and simulation results are available in the spreadsheets accompanying this report.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2021

Microstructure and Mechanical Performance of the Friction Stir Welds Made on Neutron-Irradiated Steel with Helium

This report describes new experimental results on the microstructure and mechanical performance of the friction stir welds made on neutron-irradiated steel with helium. The report focuses on helium-related issues, specifically, helium-induced degradation in the welded joint, aiming to repair irradiated components of nuclear power plants (NPPs). The friction stir welds analyzed here were produced at Oak Ridge National Laboratory previously, and limited characterization work was performed, mostly addressing the presence or absence of macroscopic cracks. The present work attempts to perform a more comprehensive study to assess microstructure conditions, grain size, plastic strain gradients, the morphology of the helium-induced damage, and deformation behavior.

42 ENGINEERING↗
DOE OSTI2024

Conceptual Design of the Moderator Test Station at the Spallation Neutron Source

We describe the Moderator Test Station (MTS), under construction at the Spallation Neutron Source. We will leverage the Beam Test Facility (BTF) at the Spallation Neutron Source to provide a moderator neutronics test stand with which we will verify the anticipated performance gains expected and required from the innovative moderator concepts central to the SNS Second Target Station (STS) and the future of the First Target Station (FTS). These concepts include large-volume para-hydrogen moderators and high-brightness tube moderators. The MTS will add to the existing BTF a proton beam chopper similar to that already used in the SNS at the RFQ exit (the so-called MEBT chopper), various proton beam transport components, a neutron-producing target, a cryogenic moderator test stand, a reflector-shielding assembly, and a performance assessment neutron beamline. The MTS will provide the ability to test a wide variety of moderators in a prototypic configuration, simultaneously measuring the neutronic performance of the moderator concept central to the anticipated STS gains and developing the instrumentation necessary to provide that performance in a production environment. The presentation will describe the MTS, its progress, and the way we optimize the prototypic nature of the moderators we will test.

Iverson, Erik B↗
DOE OSTI2025

Utilization of Hemp Processing Waste for 3D Printing of Biocomposites

Unlike stem biomass, the residues after the extraction of cannabidiol (CBD) oil from hemp flower are challenging to utilize because of their high extractive content (~ 40%, mainly lipids) and are typically considered waste and landfilled. This study presented a novel approach to effectively valorize this underutilized hemp processing waste via chemical processing for three-dimensional (3D) printing applications. Hemp processing waste was processed with sodium hydroxide (NaOH) to control extractives for solving nozzle clogging and then applied as a biofiller in polylactic acid (PLA) composites to improve the mechanical strength. The novelty of this work lies in demonstrating that controlled extractive removal via NaOH treatment not only improves processability but also enhances mechanical performance in 3D-printed biocomposites. We systematically investigated the effect of the processed biofiller content (2.5–10 wt%) on the mechanical and thermal properties of the biocomposites. The decrease in the content of extractives reduced the non-structural components and improved the surface compatibility of the hemp waste with the PLA matrix, thereby enhancing the polymer-biofiller interactions. The best performance was achieved at 2.5 wt% loading, where Young’s modulus increased from 2.3 GPa to 2.6 GPa and tensile strength from 42.7 MPa to 48.8 MPa. Interestingly, the complete removal of extractives also reduced the mechanical strength of their biocomposites, indicating the interfacial adhesion effects of extractives. Furthermore, this study provides new insights into balancing extractive content for optimal mechanical properties, offering a sustainable solution for waste valorization in additive manufacturing.

Additive manufacturing↗
DOE OSTI2025

Enhancement of Carbon Capture Reactor Performance (Final Technical Report)

Significant challenges are still present in post-combustion CO 2 capture and new technologies and advanced components are needed to significantly advance the deployment of CO 2 capture for natural gas combined cycle (NGCC) plants. Critical elements of CO 2 capture that still need to be addressed include how to increase CO 2 mass transfer in the absorber column with liquid to gas ratios of <1.2, while reducing the size of the absorber column to reduce capital costs. Research involving chemical mechanism with design, synthesis, and assembly of materials with targeted functionally were combined with advanced additive manufacturing techniques towards development of enhanced CO 2 capture reactors that can lead to safe, reliable, and low-cost carbon capture technologies. The objective of the project was to develop and test novel carbon capture materials and reactor components that contribute to increased CO 2 mass transfer through increased turbulent gas-liquid interface and improved solvent wetting within the absorber. A technoeconomic analysis (TEA) was completed showing how the proposed technology decreases capital costs by reducing the size of the absorber column and the amount of packing required for high CO 2 capture rates. A technology maturation plan (TMP) was also developed to describe the current technology readiness levels (TRL) and outline additional research and development (R&D) needed to further develop these advanced components for NGCC CO 2 capture plants. The successful completion of this project has shown a pathway to reduce the absorber size and associated construction costs of post-combustion NGCC CO 2 capture systems at 97% capture and promote the utilization of abundant natural gas for production of reliable electricity.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2023

Verification and Validation of the STAT7 Code

This document presents the verification and validation of the STAT7 Version 1.1 code, which has been developed to perform the steady-state thermal hydraulics (TH) safety calculations required to support conversion of the Massachusetts Institute of Technology Research Reactor from highly enriched uranium fuel to low- enriched uranium fuel. The key capabilities of the code, including statistical processing, water property generation, and TH solution, are verified independently. While the first two capabilities are checked using statistical tests and NIST data tables, each component of the TH solution is verified using simple geometry test problems. The comparison between results obtained by the code and by hand calculations on these problems shows that each of these components works correctly. Additionally, a comprehensive comparison between STAT7 Version 1.1 and PLTEMP/ANL Version 4.3 Revision 162 calculations is performed for the validation. Good agreement is achieved between the results obtained with the two codes for all TH parameters belonging to the fuel core region.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2026

Delving into the depths of NGC 3783 with XRISM V. Broad-band modelling of ionized outflows

The Seyfert 1 galaxy NGC 3783 hosts a multi-phase warm absorber (WA) that has been extensively studied in the X-ray band. High-resolution spectra from 2000−2001 revealed a complex outflow with multiple ionization and velocity components. Two decades later, new XMM-Newton and XRISM observations allow us to investigate the long-term evolution of these outflows. We performed joint spectral modelling of the XMM-Newton /RGS and XRISM/Resolve time-averaged spectra using the pion photoionization code within SPEX. We derived the ionization parameter, column density, turbulent velocity, and outflow velocity for each absorption component, and investigated their thermal stability and absorption measure distribution (AMD) to characterize the physical and dynamical properties of the WA in NGC 3783 in 2024. We compared these results with the 2000−2001 epoch to assess long-term variability, stability, and possible changes in the absorber population. We identify eight WA components spanning log ξ = 1.08 − 3.38 and outflow velocities of 480−1230 km s −1 . The ranges of column densities and turbulent velocities remain broadly consistent with the WAs from 2000−2001, but the earlier data contained more low-ionization, high-velocity components. The total column density of all the outflows in 2024 is 1.5 times larger than in 2000−2001, which means that it has been replenished by fresh material. The dominant unresolved transition array (UTA) absorber (component B3) has increased its column density by a factor of three while maintaining a similar ionization parameter. The WAs in NGC 3783 have undergone significant structural and dynamical evolution over the past 24 years.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Machine Learning and IAST-Aided High-Throughput Screening of Cationic and Silica Zeolites for Alkane Capture, Storage, and Separations

We present an approach for quantitatively predicting the temperature-dependent single-component adsorption behavior of linear alkanes in silica and Na-exchanged cationic zeolites using machine learning (ML) models trained from extensive molecular simulations based on force fields with coupled cluster accuracy. A high-performing classification model was developed to distinguish between instances with negligible and non-negligible adsorption. Subsequently, two ML models were trained to predict the single-component adsorption loading and the heat of adsorption at any pressure at 300 K for any zeolite topology and silicon-to-aluminum ratio. The ML models were trained on International Zeolite Association (IZA) zeolites, and their transferability to hypothetical zeolites was successfully validated. We then expand the power of these predictions to adsorbed mixtures at arbitrary temperatures by integrating them with the Clausius–Clapeyron equation and ideal adsorbed solution theory (IAST). This approach was validated and then applied to a temperature swing adsorption separation process to demonstrate its practical utility. We demonstrate how predictions from this ML-enabled approach can allow the selection of high-performing materials that are then validated using detailed molecular simulations based on quantitatively accurate force fields.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗