Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “prototype energy model”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Aerogel with Unparalleled Performance and Cost-Effectiveness for All Insulation Needs (CRADA Final Report)

Westwood Aerogel investigated the reproducible production of an ambiently or electromagnetic spectrum assisted drying of extremely porous aerogel materials. Traditional aerogel processing is limited by low throughput and scalability due to supercritical drying. Westwood Aerogel’s advanced manufacturing process enables commercialization and deployment at scale, making aerogel materials more accessible to a range of industries and applications. We focused on shifting from the lab scale environment to manufacturing prototypes. The initial manufacturing model is based on the float glass process, which is the industry standard for glass window production, and the paper drying process. By incorporating an ambient drying process a continuous line model can be used from start to finish. The project team worked to develop a continuous manufacturing system to scale-up and reduce costs while maintaining the lightweight and insulative properties of aerospace-grade aerogel. While aerogels are extremely insulative, lightweight, and thin materials (making them ideal insulators across application spaces), high costs and stagnant innovation have hampered their wider adoption. Traditional manufacturing of aerogel requires supercritical extraction of pore fluid to obtain highly insulating materials, which is an energy intensive batch process and limits aerogel production output. Westwood Aerogel’s proprietary ambient drying process enables the continuous production of highly insulative aerogel materials without the use of supercritical extraction.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Low-Cost Sulfur Thermal Storage for Solar Industrial Process Heat Applications

Industrial process heat (IPH) is one of the largest energy demands in U.S., representing about 10% of all domestic energy consumption. Fuel costs to generate this industrial process heat are generally a top three cost for industry, a major component in American manufacturing competitiveness. Roughly 60% of US IPH demand (about 6,500 TBtu annually) falls in the medium-temperature range of 100–250 °C. While concentrated solar thermal (CST) technologies can provide a cost-effective source of heat in this temperature range, solar intermittency limits their adoption in industries that operate 24/7. Element 16 Technologies, Inc. developed a low-cost sulfur thermal energy storage (TES) technology to bridge this gap by capturing excess solar heat during the day and dispatching it reliably during non-solar hours. The core innovation is the use of sulfur, an abundant, industrial waste byproduct that costs ten times less than molten salt used in commercial TES systems. The overall goal of the project was to advance the design and development of molten sulfur TES to a manufacturing-relevant prototype stage for solar industrial process heat applications, while establishing and validating a realistic pathway to commercial success. Key tasks included corrosion and mechanical durability testing to identify cost-effective materials, design investigations using physics-based simulation tools, techno-economic evaluations of system lifetime costs, and pilot-scale testing for performance verification. Corrosion testing of steel alloys under cyclic molten sulfur conditions showed that austenitic stainless steels in the 300 series performed particularly well, with no structural degradation of welds or joints. Thermal cyclic testing of pilot sulfur TES units up to 1.5 MWh quantified charge/discharge rates, heat losses, round-trip efficiency and validated the system's capability to operate effectively under intermittent charging conditions. A techno-economic model, informed by sulfur TES performance model validated using pilot test data, showed that hybrid solar+sulfur TES+NG boiler systems are economically competitive with incumbent natural gas boilers for multiple locations in the southwest US. In summary, this project established molten sulfur TES as a technically viable pathway to improve economic competitiveness of American manufacturing by lowering the cost of solar industrial process heat.

14 SOLAR ENERGY↗
DOE OSTI2024

New Two-Cylinder Prototype Demonstration and Concept Design of a Next Generation Class 3-6 Opposed Piston Engine (Final Report)

The objective of the project is to research, develop, and test an Opposed Piston (OP) engine prototype capable of ≥10% fuel economy improvement over a 2015 baseline diesel engine while meeting prevailing emissions standards and include a cost analysis of the proposed technologies that validates an operating cost payback of less than 2 years. Results: In direct comparison with the baseline Isuzu model, the OP engine exhibited a noteworthy average fuel economy improvement exceeding 12% across five distinct driving cycles, including the Interstate cycle, Congested interstate cycle, GM-city cycle, HWFET cycle, and FTP cycle, with Interstate cycle benefited the most.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

Real-time signal detection for Cyclotron Radiation Emission Spectroscopy measurements using antenna arrays

Cyclotron Radiation Emission Spectroscopy (CRES) is a technique for precision measurement of the energies of charged particles, which is being developed by the Project 8 Collaboration to measure the neutrino mass using tritium beta-decay spectroscopy. Project 8 seeks to use the CRES technique to measure the neutrino mass with a sensitivity of 40 meV, requiring a large supply of tritium atoms stored in a multi-cubic meter detector volume. Antenna arrays are one potential technology compatible with an experiment of this scale, but the capability of an antenna-based CRES experiment to measure the neutrino mass depends on the efficiency of the signal detection algorithms. Here, in this paper, we develop efficiency models for three signal detection algorithms and compare them using simulations from a prototype antenna-based CRES experiment as a case-study. The algorithms include a power threshold, a matched filter template bank, and a neural network based machine learning approach, which are analyzed in terms of their average detection efficiency and relative computational cost. It is found that significant improvements in detection efficiency and, therefore, neutrino mass sensitivity are achievable, with only a moderate increase in computation cost, by utilizing either the matched filter or machine learning approach in place of a power threshold, which is the baseline signal detection algorithm used in previous CRES experiments by Project 8.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

Imaging electron angular distributions to assess a full-power petawatt-class laser focus

Here we present a technique to assess the focal volume of petawatt-class lasers at full power. Our approach exploits quantitative measurement of the angular distribution of electrons born in the focus via ionization of rarefied gas, which are accelerated forward and ejected ponderomotively by the field. We show that a bivariate (θ,Φ) angular distribution, which was obtained with image plates, not only enables the peak intensity to be extracted, but also reflects nonideality of the focal-spot intensity distribution. In our prototype demonstration at intensities of a few ×10 19 to a few ×10 20 W/cm 2 , an f/10 optic produced a focal spot in the paraxial regime. This allows a plane-wave parametrization of the peak intensity given by tanθ c =2/a 0 (a 0 being the normalized vector potential and θ c the minimum ejection angle) to be compared with our measurements. Qualitative agreement was found using an a 0 inferred from the pulse energy, pulse duration, and focal spot distribution with a modified parametrization, tanθ c =2η/a 0 ($η=2.02^{+0.26}_{–0.22}$). This highlights the need for (i) better understanding of intensity degradation due to focal-spot distortions and (ii) more robust modeling of the ejection dynamics. Using single-shot detection of electrons, we showed that while there is significant shot-to-shot variation in the number of electrons ejected at a given angular position, the average distribution scales with the pulse energy in a way that is consistent with that seen with the image plates. Finally, we note that the asymptotic behavior as θ→0° limits the usability of angular measurement. For 800 nm, this limit is at an intensity ~10 21 W/cm 2 .

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Reconfigurable spin current transmission and magnon–magnon coupling in hybrid ferrimagnetic insulators

Coherent spin waves possess immense potential in wave-based information computation, storage, and transmission with high fidelity and ultra-low energy consumption. However, despite their seminal importance for magnonic devices, there is a paucity of both structural prototypes and theoretical frameworks that regulate the spin current transmission and magnon hybridization mediated by coherent spin waves. Here, we demonstrate reconfigurable coherent spin current transmission, as well as magnon–magnon coupling, in a hybrid ferrimagnetic heterostructure comprising epitaxial Gd 3 Fe 5 O 12 and Y 3 Fe 5 O 12 insulators. By adjusting the compensated moment in Gd 3 Fe 5 O 12 , magnon–magnon coupling was achieved and engineered with pronounced anticrossings between two Kittel modes, accompanied by divergent dissipative coupling approaching the magnetic compensation temperature of Gd 3 Fe 5 O 12 (T M,GdIG ), which were modeled by coherent spin pumping. Remarkably, we further identified, both experimentally and theoretically, a drastic variation in the coherent spin wave-mediated spin current across T M,GdIG , which manifested as a strong dependence on the relative alignment of magnetic moments. Our findings provide significant fundamental insight into the reconfiguration of coherent spin waves and offer a new route towards constructing artificial magnonic architectures.

42 ENGINEERING↗
DOE OSTI2025

Benchmark Exercise Report for Experimental Study of Bubble Scrubbing in Water Coolant Pool

Mechanistic assessments of radionuclide release during postulated accidents are expected to be included in advanced reactor license applications. The mechanistic source term (MST) provides an opportunity for vendors to realistically evaluate the radiological consequences of an incident, and may aid in justifying reduced emergency planning zones and plant sites. However, the development of MSTs for advanced nuclear reactors is challenging because there are numerous phenomena that can affect the transport and retention of radionuclides. As part of a trial MST assessment for a metal-fueled, pool-type sodium cooled fast reactor (SFR), led by Argonne National Laboratory, a simplified radionuclide transport code (SRT code) was developed, which includes models to estimate the quantity of fission product aerosols scrubbed in the sodium pool during postulated accident scenarios. In a pool-type SFR, when fission products are released into the coolant pool due to failure of fuel pins, most of the radionuclides are scrubbed by the coolant pool, but some have the potential to migrate to the cover gas region through entrainment within gas bubbles. The SRT code contains a model that evaluates this scrubbing behavior and calculates the fraction of fission product aerosols that reach the cover gas. Due to a lack of available validation data for sodium pool scrubbing, the U.S. Department of Energy funded an experiment at the University of Wisconsin-Madison to measure aerosol scrubbing by injecting air bubbles containing aerosol into a coolant pool. Prior to performing an experiment with liquid sodium, a water loop experiment was performed. Their experiment evaluated the effect of changing the aerosol size, aerosol density, aerosol concentration, bubble size, and pool depth on the aerosol scrubbing efficiency of the pool. In this benchmark experiment, the base tests were conducted by repeated tests of isolated bubbles. Afterwards, more prototypic tests with bubble swarms were performed to evaluate the interactions between the bubbles. The bubble swarm test was able to confirm that a larger amount of aerosol scrubbing occurred than the single bubble test. It was also confirmed that as the bubble size, aerosol density, and pool height increase, the extent of pool scrubbing also increases and does not change with the aerosol concentration. In addition, since the degree of scrubbing is the lowest at aerosol sizes between 0.01 and 1 μm, that is, the largest amount of aerosol is emitted, it was confirmed that the analysis of this size in MST is the most important. This benchmark experiment informs the direction of future sodium experiments.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
NASA NTRS2009

Using Microwaves for Extracting Water from the Moon

Twenty years ago, the Lunar Prospector remote sensing satellite provided evidence of relatively large hydrogen concentrations at the lunar poles and in particular concentrated in permanently shadowed craters. The scientific hypothesis is that the hydrogen is in the form of cryo-trapped water just under the surface of the soil. If true this would mean that an average of about 2% water ice is mixed with the lunar soil existing in the form of ice at cryogenic temperatures. For 5 years we have been investigating the use of microwaves for the processing of lunar soil. One of the early uses could be to use microwave energy to extract volatiles and in particular water from the lunar permafrost. Prototype experiments have shown that microwave energy at 2.45 GHz, as in consumer microwave ovens, will couple with and heat cryogenically cooled lunar soil permafrost simulant, resulting in the rapid sublimation of water vapor into the vacuum chamber. The water vapor has been collected on a cryogenic cold trap with high efficiency. The primary advantage of microwave processing is that the volatiles can be extracted in situ. Excavation would not be required. Microwave frequency dielectric property measurements are being made of different lunar soil simulants and plans are to measure Apollo lunar soil at different frequencies and over a range of temperatures. The materials properties are being used to evaluate the heating of lunar soil and develop COMSOL models that can be used to evaluate different microwave extraction scenarios. With COMSOL the heating from cryogenic temperatures can be calculated and COMSOL will permit temperature dependent materials properties to be used during the heating process. Calculations at different microwave frequencies will allow the evaluation of the type of hardware that would be needed to most efficiently extract the water and other volatiles.

Ethridge, Edwin C.↗
NASA NTRS2009

Using Microwaves for Extracting Water from the Moon

This disk contains a video that accompanies the talk. Twenty years ago, the Lunar Prospector remote sensing satellite provided evidence of relatively large hydrogen concentrations at the lunar poles and in particular concentrated in permanently shadowed craters. The scientific hypothesis is that the hydrogen is in the form of cryo-trapped water just under the surface of the soil. If true this would mean that an average of about 2% water ice is mixed with the lunar soil existing in the form of ice at cryogenic temperatures. For 5 years we have been investigating the use of microwaves for the processing of lunar soil. One of the early uses could be to use microwave energy to extract volatiles and in particular water from the lunar permafrost. Prototype experiments have shown that microwave energy at 2.45 GHz, as in consumer microwave ovens, will couple with and heat cryogenically cooled lunar soil permafrost simulant, resulting in the rapid sublimation of water vapor into the vacuum chamber. The water vapor has been collected on a cryogenic cold trap with high efficiency. The primary advantage of microwave processing is that the volatiles can be extracted in situ. Excavation would not be required. Microwave frequency dielectric property measurements are being made of different lunar soil simulants and plans are to measure Apollo lunar soil at different frequencies and over a range of temperatures. The materials properties are being used to evaluate the heating of lunar soil and develop COMSOL models that can be used to evaluate different microwave extraction scenarios. With COMSOL the heating from cryogenic temperatures can be calculated and COMSOL will permit temperature dependent materials properties to be used during the heating process. Calculations at different microwave frequencies will allow the evaluation of the type of hardware that would be needed to most efficiently extract the water and other volatiles. The video shows the partial results of the COMSOL modeling.

Ethridge, Edwin C.↗
NASA NTRS2009

Using Microwaves for Extracting Water from the Moon

This disk contains 2 videos that accompanies the talk. Twenty years ago, the Lunar Prospector remote sensing satellite provided evidence of relatively large hydrogen concentrations at the lunar poles and in particular concentrated in permanently shadowed craters. The scientific hypothesis is that the hydrogen is in the form of cryo-trapped water just under the surface of the soil. If true this would mean that an average of about 2% water ice is mixed with the lunar soil existing in the form of ice at cryogenic temperatures. For 5 years we have been investigating the use of microwaves for the processing of lunar soil. One of the early uses could be to use microwave energy to extract volatiles and in particular water from the lunar permafrost. Prototype experiments have shown that microwave energy at 2.45 GHz, as in consumer microwave ovens, will couple with and heat cryogenically cooled lunar soil permafrost simulant, resulting in the rapid sublimation of water vapor into the vacuum chamber. The water vapor has been collected on a cryogenic cold trap with high efficiency. The primary advantage of microwave processing is that the volatiles can be extracted in situ. Excavation would not be required. Microwave frequency dielectric property measurements are being made of different lunar soil simulants and plans are to measure Apollo lunar soil at different frequencies and over a range of temperatures. The materials properties are being used to evaluate the heating of lunar soil and develop COMSOL models that can be used to evaluate different microwave extraction scenarios. With COMSOL the heating from cryogenic temperatures can be calculated and COMSOL will permit temperature dependent materials properties to be used during the heating process. Calculations at different microwave frequencies will allow the evaluation of the type of hardware that would be needed to most efficiently extract the water and other volatiles. The 1st video shows the results of the COMSOL models. The second video shows brief views of the lunar surface.

Ethridge, Edwin C.↗
DOE OSTI2025

M3AS-25IN1002073: Analysis of data from irradiation testing of printed strain gauges in prototypic nuclear environments

Advancement in additively manufactured strain gauges help address critical technology gaps to accurately monitor real-time materials behavior in reactor experiments. This is critical as it provides data to inform predictive models and simulations that enhance the development of reactors and fuel cycle systems. In this report, additively manufactured strain gauges are exposed to a neutron irradiation environment at the Ohio State University Research Reactor. This report goes over a 2-week campaign for neutron irradiating printed resistive strain gauges and capacitive strain gauges. These results complement the prior separate effects (i.e., mechanical strain, temperature, etc.) testing that were performed on these additive manufactured sensors and presented in prior milestone reports. These results also help progress our understanding of their usage in harsh environment applications. The outcome of developing advanced sensing and instrumentation capabilities plays an important role in increasing the safety, reliability, and energy efficiency of both next-generation and existing nuclear reactors.

36 - MATERIALS SCIENCE↗
DOE OSTI2026

Thermal Decomposition Kinetics of 4,6‐Diamino‐5,7‐dinitro‐benzo‐furazan

This experimental study investigated the thermal decomposition kinetics of 4,6-diamino-5,7-dinitro-benzo-furazan (referred to as F1 hereafter)—an important decomposition product of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB—a prototypical insensitive high explosive). Simultaneous differential scanning calorimetry (DSC), thermogravimetric analysis (TGA), and mass spectrometry (MS) measurements were employed to determine the decomposition kinetics of F1 and to track the evolution of product gases. The DSC profiles were measured at 10 different heating rates between 0.025°C/min and 10°C/min. The measured exotherms were influenced by F1 melting at heating rates above 0.25°C/min, and corresponding changes in decomposition enthalpy and TGA mass-loss-rate profiles indicated a transition from solid-to-gas decomposition to an increasing contribution from liquid-to-gas decomposition. Analysis of low-heating-rate DSC data between 0.025°C/min and 0.17°C/min with the extended Prout–Tompkins model yielded an activation energy of 305 kJ/mol for solid-to-gas F1 decomposition, higher than previous values inferred from TATB decomposition models involving F1. This study provides the first direct experimental determination of the energy barrier for F1 decomposition. MS measurements showed that the major gaseous products matched species previously reported for TATB decomposition (e.g., CO 2 , HCN, C 2 N 2 , etc.), with water identified as the dominant product. Furthermore, these results provide important experimental constraints for improving chemical kinetics models of TATB decomposition and for predicting the reactivity, stability, and safety of TATB-based high explosives under long-term aging conditions and abnormal thermal environments.

4,6-Diamino-5,7-dinitro-benzo-furazan↗
DOE OSTI2022

Standard model physics and the digital quantum revolution: thoughts about the interface

Advances in isolating, controlling and entangling quantum systems are transforming what was once a curious feature of quantum mechanics into a vehicle for disruptive scientific and technological progress. Pursuing the vision articulated by Feynman, a concerted effort across many areas of research and development is introducing prototypical digital quantum devices into the computing ecosystem available to domain scientists. Through interactions with these early quantum devices, the abstract vision of exploring classically-intractable quantum systems is evolving toward becoming a tangible reality. Beyond catalyzing these technological advances, entanglement is enabling parallel progress as a diagnostic for quantum correlations and as an organizational tool, both guiding improved understanding of quantum many-body systems and quantum field theories defining and emerging from the standard model. Here, from the perspective of three domain science theorists, this article compiles thoughts about the interface on entanglement, complexity, and quantum simulation in an effort to contextualize recent NISQ-era progress with the scientific objectives of nuclear and high-energy physics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

In-Silico Design of Next Generation Cellulose-Derived Packaging Materials (CRADA Final Report)

Developing sustainable solutions for single-use packaging is an important objective to combat the environmental crisis of plastics pollution. Most embodiments of cellulose-based packaging materials, including CellophaneTM, are completely biodegradable in both terrestrial and marine environments. However, petroleum-derived alternatives offer some performance advantages for metrics such as moisture barriers and mechanical properties. This project leverages molecular dynamics simulation to investigate how molecular modifications to cellulose-based polymer assemblies impact their material properties. An important performance criterion for the modified materials was to retain biodegradability; thus, modifications by naturally occurring, biodegradable additives were the focus of this study. Specifically, we developed models with xylan and lignin of varying monomeric compositions into the cellulose matrix. The mechanical properties were investigated by performing stress-strain simulations, and the water barrier and hydrophobicity were investigated by simulating the water contact angle. Our findings indicate that the incorporation of xylan into the cellulose matrix tends to increase the mechanical properties with an optimal loading of ~27 wt%. We also predict that orienting the nanoscale directionality of the xylan chains such that they are perpendicular to the cellulose fibrils will dramatically increase mechanical strength. In contrast, the incorporation of lignin tends to weaken the composite at all loadings investigated. Simulations of water contact angle predicted that coating polymers on the surface of the cellulose assembly creates a more hydrophobic surface than incorporating them throughout the matrix. Of the coatings investigated, lignin resulted in the most hydrophobic surface, followed by pectin and keratin, which both imparted modest increases in hydrophobicity. Future experimental work done by Futamura will focus on designing material prototypes to capitalize on the predictions of performance enhancement obtained from molecular modeling. While substantial progress was made by the simulations performed in this project, there still exists a vast parameter space that we were unable to investigate, including branching, functional group decoration, and degree of polymerization of polymer additives. However, the methods developed in this initial investigation will facilitate more rapid evaluation of the impact of molecular characteristics on the performance of biopolymer composite materials and thereby accelerate future materials discovery efforts in this area.

36 MATERIALS SCIENCE↗
DOE OSTI2025

High-heat transfer lithium-ion batteries: A new era in battery thermal management

Despite advances in lithium-ion battery technology, critical challenges remain that must be addressed to accelerate electric vehicle (EV) adoption and global energy transformation. Significantly improved battery thermal management (BTM) is key to overcoming these challenges. BTM approaches focus on increasing heat transfer coefficients via air, liquid, or refrigerant cooling, but less attention is given to reducing the battery's thermal resistance, a major bottleneck for heat transfer. This work introduces a novel approach to reduce battery thermal resistance by integrating in-plane heat transfer with optimized cell geometry, minimized thermal resistances, and reduced interfacial resistances, representing a departure from previous methods. The standard prismatic can cell incorporating this technology is referred to as the high heat transfer (HHT) battery. An equivalent resistance battery thermal model is developed for speed and accuracy, validated against experimental data in the literature, demonstrating strong correlation and ensuring reliable predictions for real-world performance. Thermal performance metrics of the conventional and HHT batteries are compared using a parametric study with air, liquid, and refrigerant boundary conditions across a range of aspect ratios. The HHT battery shows a heat removal rate up to 20 times higher than a conventional battery. These findings suggest that HHT technology could be transformative for EV battery performance, enabling fast charging, mitigating thermal runaway, extending battery life, reducing cold-weather power loss, increasing reliability, lowering costs, and enabling higher energy density, all critical for EV adoption and energy transformation. Future work will focus on prototyping and real-world testing to refine these findings for commercial-scale applications.

25 ENERGY STORAGE↗
DOE OSTI2024

Particle-based high-temperature thermochemical energy storage reactors

Solar and other renewable energy driven gas-solid thermochemical energy storage (TCES) technology is a promising solution for the next generation energy storage systems due to its high operating temperature, efficient energy conversion, ultra-long storage duration, and potential high energy density. Experimental and theoretical studies suggest that the respective gravimetric and volumetric TCES energy storage densities vary from 200 to 3000 kJ kg –1 and 1–3 GJ m –3 . Solar radiation or heat generated from electric furnaces powered by renewable electricity can be stored in the form of chemical energy through endothermic reactions, while the stored chemical energy can be converted to thermal energy via an exothermic reaction when needed. The design of highly effective reactors requires a deep understanding of materials, thermodynamics, chemical kinetics, and transport phenomena. At time of writing, TCES reactors are yet to be deployed at commercially relevant scales, leaving a substantial gap between development efforts and commercial feasibility. Therefore, this review aims to examine the state-of-the-art design and performance of particle-based TCES reactors with different reactive materials. Fundamentals related to TCES reactive materials, reaction conditions, thermodynamics and kinetics, and transport phenomena are reviewed in detail to provide a comprehensive understanding of the reactor design and operation. Five major types of TCES reactors have been comprehensively reviewed and compared, including fixed, moving, rotary, fluidized, and entrained bed reactors. Most reported prototype reactors in the literature operate at lab scale with thermal inputs below 40 kW, and scaled TCES reactors (e.g., at megawatt level) are yet to be demonstrated. The nominal reactor operating temperatures range from 300 to 1500 °C, depending on the selected chemistry, reactive material, and heat sources. To evaluate their designs, the reactors are assessed in aspects of performance, cost, and durability. Discrepancies in performance indicators of energy storage density, extent of reaction, and various energy efficiencies are highlighted. The scale-up of reactors and power block integration, which hold the key to the successful commercialization of TCES systems, are critically analyzed. Furthermore, advanced materials (both reactive materials and ceramic reactor housing materials), effective particle flow control, advanced modeling tools, and novel system design may bring significant improvement to the energy efficiency, storage density and cost competitiveness of particle-based TCES reactors.

25 ENERGY STORAGE↗
DOE OSTI2020

Finite-temperature coupled cluster: Efficient implementation and application to prototypical systems

In this work, we discuss the theory and implementation of the finite temperature coupled cluster singles and doubles (FT-CCSD) method including the equations necessary for an efficient implementation of response properties. Numerical aspects of the method including the truncation of the orbital space and integration of the amplitude equations are tested on some simple systems, and we provide some guidelines for applying the method in practice. The method is then applied to the 1D Hubbard model, the uniform electron gas (UEG) at warm, dense conditions, and some simple materials. The performance of model systems at high temperatures is encouraging: for the one-dimensional Hubbard model, FT-CCSD provides a qualitatively accurate description of finite-temperature correlation effects even at U = 8, and it allows for the computation of systematically improvable exchange–correlation energies of the warm, dense UEG over a wide range of conditions. We highlight the obstacles that remain in using the method for realistic ab initio calculations on materials

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Multi-Scale Modeling and Prototype Development for Electrochemical CO2 Reduction (CRADA Final Report)

In this CRADA project, Lawrence Livermore National Laboratory, Stanford University, SLAC National Laboratory, and TotalEnergies collaboratively executed a multidisciplinary investigation of electrochemical reduction of CO2 to produce sustainable fuels and chemicals. Overall, the project led to an increased understanding of the fundamental processes involved in CO2 electrolysis, from the atomistic scale to the full electrolyzer device scale, ultimately leading to design guidelines for CO2 electrolyzers that will help in their future commercialization. As the model systems, Ag- and Cu-based catalysts were investigated in various forms depending on the electrochemical platform that was utilized to study the activity, selectivity, and durability towards electrochemical CO2 reduction. By employing experimental, theoretical, and computational techniques, the project team experimentally validated multi-physics models, evaluated the experimental levers that lead to increased electrolyzer reaction selectivity and energy efficiency, and used computational optimization to design higher performance electrodes. The learnings of this project were extensively documented in publicly available peer-reviewed journal publications and conference presentations, which serve as a foundation for further work to build from.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗