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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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
NASA NTRS1993

Pseudobreakup and substorm growth phase in the ionosphere and magnetosphere

Observations made during the growth phase and the onset of a substorm on August 31, 1986 are presented. About 20 min after the epsilon parameter at the magnetopause had exceeded 10 exp 11 W, magnetic field dipolarization with an increase of energetic particle fluxes was observed by the AMPTE Charge Composition Explorer (CCE) spacecraft at the geocentric distance of 8.7 R(E) close to magnetic midnight. The event exhibited local signatures of a substorm onset at AMPTE CCE and a weak wedgelike current system in the midnight sector ionosphere, but did not lead to a full-scale substorm expansion; neither did it produce large particle injections at GEO. Only after another 20 min of continued growth phase could the entire magnetosphere-ionosphere system allow the onset of a regular substorm expansion. The initial activation is interpreted as a 'pseudobreakup'. We examine the physical conditions in the near-Earth plasma sheet and analyze the development in the ionosphere using ground-based magnetometers and electric field observations from the STARE radar.

Koskinen, H. E. J.↗
DOE OSTI2022

General overview of multiphysics modeling and simulation at CEA/DES/IRESNE supporting safety, operating and development of nuclear reactors and facilities

This paper presents a general overview of the innovative multiphysics research/development activities carried on by the CEA/DES/IRESNE institute. Eight main different multiphysics fields addressed by IRESNE have been listed (among others: fuel fabrication, behavior of fuels, of reactors, of corium, radionuclide transfer to environment,...) in relation with the involved coupled physics: neutron transport, fluid mechanics, electro-magnetism, heat transfer, solid mechanics and (physico-)chemistry. The major mission of IRESNE institute is to study current and future nuclear systems integrated into a low carbon energy system. To fulfill this mission, IRESNE's activities rely on the development and the implementation of multiphysics modeling, advanced coupling scheme, data transfer techniques and dedicated multiphysics experimentations. Indeed, such multiphysics simulation approach of nuclear systems is today required to deal with the complex intrinsic features of studied phenomena. This approach aims at taking into account physical phenomena interactions, at each interest modeling scale, in order to reach an accurate and predictive behavior representation of a system component or of the whole system. The final objective is to contribute to the development of digital reactor, core and fuel at CEA, by progressing on applied mathematics, high-performance computing and physical mechanism understanding.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Sensitivity and Effective Parameterization of a Multi-Scale Model of Proton-Exchange-Membrane Water Electrolysis

The development of proton-exchange-membrane water electrolysis (PEMWE) is crucial to establishing a green-hydrogen infrastructure. Active research in hydrogen technologies is focused on minimizing costs, improving efficiency, and mitigating safety risks. In this study, sensitivity analyses were performed using a physics-based model and used to identify critical parameters capable of reducing overpotentials and safety risks. These parameters include operational (i.e. temperature), structural (i.e. thickness of the components), and material properties (i.e. exchange current density). Simulated results suggest that better engineering of the membrane electrode assemblies (MEA) can offset intrinsic limitations. Membrane thickness and conductivity yielded the largest percent change on performance. Gas crossover was observed to be sensitive to diffusion, solubility, and bubble formation. Current density regimes were identified, where each crossover parameter was most influential. MEA parameterization serves as a framework for theoretical PEMWE optimization simulations and input for design criteria for future research targets.

Dizon, A↗
DOE OSTI2022

Advances in the long-pulse steady-state high beta H-mode scenario with active controls of divertor heat and particle fluxes in EAST

Since the last IAEA-Fusion Energy Conference, the Experimental Advanced Superconducting Tokamak (EAST) research program has been, in support of ITER and CFETR, focused on development in terms of the long-pulse steady-state (fully noninductive) high beta H-mode scenario with active controls of the stationary and transient divertor heat and particle fluxes. The operational domain of the steady-state H-mode plasma scenario has been significantly extended with ITER-like tungsten mono-block divertor, plasma control and heating schemes. EAST has achieved several important milestones in the development of high β p H-mode scenario and its key physics and technologies. A 60 s-scale long-pulse steady-state high β p H-mode discharge with the major normalized plasma parameters similar to the designed performance of the CFETR 1GW fusion power operation scenario has been successfully established and sustained by pure RF heating and current drive. Several feedback control schemes have been developed for a sustained detachment with good core confinement. This includes control of the total radiation power, target electron temperature, and particle flux measured using divertor Langmuir probes or a combination of the control of target electron temperature and AXUV radiation near the X point. The detachment feedback control schemes have been integrated with small-ELM regimes and high β p scenario via neon seeding, enabling a core and edge compatible integrated high-beta scenario applicable to long-pulse operations. ELM suppression has been achieved using various methods, including resonant magnetic perturbations and impurity seeding. Full suppression of ELMs by using n=4 RMPs has been demonstrated for ITER for the first time in low input torque plasmas in EAST. Finally, EAST has been operated with helium to support the ITER research requirements for the first time. For a long-pulse, high bootstrap current fraction operation, a new lower tungsten divertor with active water-cooling has been installed, along with improvements in the heating and current drive capability.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1995

Research in Observations of Oceanic Air/Sea Interaction

The primary purpose of this research has been: (1) to develop an innovative research radar scatterometer system capable of directly measuring both the radar backscatter and the small-scale and large-scale ocean wave field simultaneously and (2) deploy this instrument to collect data to support studies of air/sea interaction. The instrument has been successfully completed and deployed. The system deployment lasted for six months during 1995. Results to date suggest that the data is remarkably useful in air/sea interaction studies. While the data analysis is continuing, two journal and fifteen conference papers have been published. Six papers are currently in review with two additional journal papers scheduled for publication. Three Master's theses on this research have been completed. A Ph.D. student is currently finalizing his dissertation which should be completed by the end of the calendar year. We have received additional 'mainstream' funding from the NASA oceans branch to continue data analysis and instrument operations. We are actively pursuing results from the data expect additional publications to follow. This final report briefly describes the instrument system we developed and results to-date from the deployment. Additional detail is contained in the attached papers selected from the bibliography.

Long, David G.↗
DOE OSTI2020

Ultra‐Steep Slope Impact Ionization Transistors Based on Graphene/InAs Heterostructures

With the continued scaling of transistors, there is a growing trend for developing steep slope transistors with subthreshold swing (SS) below Boltzmann limitation ( k T/ q ). To this end, impact ionization metal oxide semiconductor (I‐MOS) transistors are attractive for a unique combination of high ON‐state current density, small hysteresis, and ultra‐steep SS slope. However, the performance of I‐MOS is generally limited by the relatively thick depletion region and large operation voltage required for the activation of impact ionization (typically >5 V). Herein, a high‐performance I‐MOS is constructed by van der Waals integrating single‐crystal InAs film with graphene. Due to the low bandgap of InAs as well as the semi‐metallic nature of graphene, the InAs/graphene I‐MOS demonstrates a low operation voltage of 1.5 V, high ON‐state current of 230 μA μm −1 , steep SS <0.6 mV dec −1 , and large ON–OFF ratio >10 6 at temperature below 200 K. Furthermore, a negative transconductance and steep current oscillation is observed in the subthreshold regime, and a device working mechanism is proposed for this novel phenomenon. This study not only pushes the performance limit of I‐MOS but also defines a general pathway to van der Waals heterostructures between conventional III–V compound semiconductors and novel 2D materials for unconventional device functions.

Liu, Yuan↗
NASA NTRS1984

Assessment of Techniques for Measuring Tropospheric H Sub x O Sub y

In its continuing efforts to direct its applications programs towards relevant national needs, NASA is conducting the Tropospheric Chemistry Program, the long-range objective of which is to apply NASA's space technology to assess and predict human impact on the troposphere, particularly on the regional to global scale. One area of required research is instrumentation development, which is aimed at improving the capability to measure important trace gases and aerosols which are key species in the major atmospheric biogeochemical cycles. To focus on specific needs, the Instrumentation Worksphop for H(x)O(y) Tropospheric Species was conducted in August 1982. The workshop discussed current measurement needs and instrument capabilities for H(x)O(y) species, including OH, HO2, and H2O2. The workshop activities and conclusions are documented.

Hoell, J. M.↗
NASA NTRS2015

Reduced Boil-Off System Sizing

NASA is currently developing cryogenic propellant storage and transfer systems for future space exploration and scientific discovery missions by addressing the need to raise the technology readiness level of cryogenic fluid management technologies. Cryogenic propellants are baselined in many propulsion systems due to their inherently high specific impulse; however, their low boiling points can cause substantial boil-off losses over time. Recent efforts such as the Reduced Boil-off Testing and the Active Thermal Control Scaling Study provide important information on the benefit of an active cooling system applied to LH2 propellant storage. Findings show that zero-boil off technologies can reduce overall mass in LH2 storage systems when low Earth orbit loiter periods extend beyond two months. A significant part of this mass reduction is realized by integrating two stages of cooling: a 20 K stage to intercept heat at the tank surface, and a 90 K stage to reduce the heat entering the less efficient 20 K stage. A missing element in previous studies, which is addressed in this paper, is the development of a direct method for sizing the 90 K cooling stage. Such a method requires calculation of the heat entering both the 90 K and 20 K stages as compared to the overall system masses, and is reliant upon the temperature distribution, performance, and unique design characteristics of the system in question. By utilizing the known conductance of a system without active thermal control, the heat being intercepted by a 90 K stage can be calculated to find the resultant lift and mass of each active thermal control stage. Integral to this is the thermal conductance of the cooling straps and the broad area cooling shield, key parts of the 90 K stage. Additionally, a trade study is performed to show the ability of the 90 K cooling stage to reduce the lift on the 20 K cryocooler stage, which is considerably less developed and efficient than 90 K cryocoolers.

Cryogenic fluid management↗
NASA NTRSDate not supplied

Ammonia-Removal Efficiency By Full-Scale Carbon-Based Trace-Contaminant Sorbent Monoliths Integrated With the Rapid-Cycle Amine (RCA) Swing Bed

Results are presented on full-scale performance testing of vacuum-regenerable, carbon based sorbent monoliths for trace-contaminant (TC) removal integrated with the Rapid-Cycle Amine (RCA) swing bed for use in the Portable Life Support System (PLSS) during Extravehicular Activities (EVAs). The current state-of-art in TC-control technology involves the use of a packed bed of acid-impregnated granular charcoal, which is difficult to regenerate. The carbon-based sorbent under development in this project can be regenerated by exposure to vacuum at room temperature. Data on cyclic sorption-desorption of ammonia, which is a major TC of concern, were collected in a simulated PLSS ventilation loop which involved the RCA placed upstream of the Trace Contaminant Control System (TCCS). Results of testing involving pressure-swing operation of the integrated TCCS/RCA system indicate ammonia-removal efficiency exceeding 80% throughout multiple sorption-desorption cycles. This paper presents an overview of the TCCS research, the favorable results obtained, and provides insight into future work needed to further the technology development.

Marek A Wójtowicz↗
DOE OSTI2011

Review of Hybrid (Deterministic/Monte Carlo) Radiation Transport Methods, Codes, and Applications at Oak Ridge National Laboratory

This paper provides a review of the hybrid (Monte Carlo/deterministic) radiation transport methods and codes used at the Oak Ridge National Laboratory and examples of their application for increasing the efficiency of real-world, fixed-source Monte Carlo analyses. The two principal hybrid methods are (1) Consistent Adjoint Driven Importance Sampling (CADIS) for optimization of a localized detector (tally) region (e.g., flux, dose, or reaction rate at a particular location) and (2) Forward Weighted CADIS (FW-CADIS) for optimizing distributions (e.g., mesh tallies over all or part of the problem space) or multiple localized detector regions (e.g., simultaneous optimization of two or more localized tally regions). The two methods have been implemented and automated in both the MAVRIC sequence of SCALE 6 and ADVANTG, a code that works with the MCNP code. As implemented, the methods utilize the results of approximate, fast-running 3-D discrete ordinates transport calculations (with the Denovo code) to generate consistent space- and energy-dependent source and transport (weight windows) biasing parameters. These methods and codes have been applied to many relevant and challenging problems, including calculations of PWR ex-core thermal detector response, dose rates throughout an entire PWR facility, site boundary dose from arrays of commercial spent fuel storage casks, radiation fields for criticality accident alarm system placement, and detector response for special nuclear material detection scenarios and nuclear well-logging tools. Substantial computational speed-ups, generally O(102-4), have been realized for all applications to date. This paper provides a brief review of the methods, their implementation, results of their application, and current development activities, as well as a considerable list of references for readers seeking more information about the methods and/or their applications.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1993

Performance of ceramic superconductors in magnetic bearings

Magnetic bearings are large-scale applications of magnet technology, quite similar in certain ways to synchronous machinery. They require substantial flux density over relatively large volumes of space. Large flux density is required to have satisfactory force density. Satisfactory dynamic response requires that magnetic circuit permeances not be too large, implying large air gaps. Superconductors, which offer large magnetomotive forces and high flux density in low permeance circuits, appear to be desirable in these situations. Flux densities substantially in excess of those possible with iron can be produced, and no ferromagnetic material is required. Thus the inductance of active coils can be made low, indicating good dynamic response of the bearing system. The principal difficulty in using superconductors is, of course, the deep cryogenic temperatures at which they must operate. Because of the difficulties in working with liquid helium, the possibility of superconductors which can be operated in liquid nitrogen is thought to extend the number and range of applications of superconductivity. Critical temperatures of about 98 degrees Kelvin were demonstrated in a class of materials which are, in fact, ceramics. Quite a bit of public attention was attracted to these new materials. There is a difficulty with the ceramic superconducting materials which were developed to date. Current densities sufficient for use in large-scale applications have not been demonstrated. In order to be useful, superconductors must be capable of carrying substantial currents in the presence of large magnetic fields. The possible use of ceramic superconductors in magnetic bearings is investigated and discussed and requirements that must be achieved by superconductors operating at liquid nitrogen temperatures to make their use comparable with niobium-titanium superconductors operating at liquid helium temperatures are identified.

Kirtley, James L., Jr.↗
DOE OSTI2024

Soil microbiome interventions for carbon sequestration and climate mitigation

Mitigating climate change in soil ecosystems involves complex plant and microbial processes regulating carbon pools and flows. Here, we advocate for the use of soil microbiome interventions to help increase soil carbon stocks and curb greenhouse gas emissions from managed soils. Direct interventions include the introduction of microbial strains, consortia, phage, and soil transplants, whereas indirect interventions include managing soil conditions or additives to modulate community composition or its activities. Approaches to increase soil carbon stocks using microbially catalyzed processes include increasing carbon inputs from plants, promoting soil organic matter (SOM) formation, and reducing SOM turnover and production of diverse greenhouse gases. Marginal or degraded soils may provide the greatest opportunities for enhancing global soil carbon stocks. Among the many knowledge gaps in this field, crucial gaps include the processes influencing the transformation of plant-derived soil carbon inputs into SOM and the identity of the microbes and microbial activities impacting this transformation. As a critical step forward, we encourage broadening the current widespread screening of potentially beneficial soil microorganisms to encompass functions relevant to stimulating soil carbon stocks. Moreover, in developing these interventions, we must consider the potential ecological ramifications and uncertainties, such as incurred by the widespread introduction of homogenous inoculants and consortia, and the need for site-specificity given the extreme variation among soil habitats. Incentivization and implementation at large spatial scales could effectively harness increases in soil carbon stocks, helping to mitigate the impacts of climate change.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

Strategy and gaps for modeling, simulation, and control of hybrid systems

The purpose of this report is to establish a strategy for modeling and simulation of candidate hybrid energy systems. Modeling and simulation is necessary to design, evaluate, and optimize the system technical and economic performance. Accordingly, this report first establishes the simulation requirements to analysis candidate hybrid systems. Simulation fidelity levels are established based on the temporal scale, real and synthetic data availability or needs, solution accuracy, and output parameters needed to evaluate case-specific figures of merit. Accordingly, the associated computational and co-simulation resources needed are established; including physical models when needed, code assembly and integrated solutions platforms, mathematical solvers, and data processing. This report first attempts to describe the figures of merit, systems requirements, and constraints that are necessary and sufficient to characterize the grid and hybrid systems behavior and market interactions. Loss of Load Probability (LOLP) and effective cost of Effective Cost of Energy (ECE), as opposed to the standard Levelized Cost of Electricty (LCOE), are introduced as technical and economical indices for integrated energy system evaluations. Financial assessment methods are subsequently introduced for evaluation of non-traditional, hybrid energy systems. Algorithms for coupled and iterative evaluation of the technical and economic performance are subsequently discussed. This report further defines modeling objectives, computational tools, solution approaches, and real-time data collection and processing (in some cases using real test units) that will be required to model, co-simulate, and optimize; (a) an energy system components (e.g., power generation unit, chemical process, electricity management unit), (b) system domains (e.g., thermal, electrical or chemical energy generation, conversion, and transport), and (c) systems control modules. Co-simulation of complex, tightly coupled, dynamic energy systems requires multiple simulation tools, potentially developed in several programming languages and resolved on separate time scales. Whereas further investigation and development of hybrid concepts will provide a more complete understanding of the joint computational and physical modeling needs, this report highlights areas in which co-simulation capabilities are warranted. The current development status, quality assurance, availability and maintainability of simulation tools that are currently available for hybrid systems modeling is presented. Existing gaps in the modeling and simulation toolsets and development needs are subsequently discussed. This effort will feed into a broader Roadmap activity for designing, developing, and demonstrating hybrid energy systems.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Carbon capture, utilization, and storage hub development on the Gulf Coast

Abstract The Gulf Coast of the United States hosts diverse power generation, refining, and petrochemical processing facilities, resulting in the nation's largest volumetric concentration of industrial CO 2 emissions, rivaled only by the Ohio River Valley. These emissions sources are concentrated in specific industrial clusters that allow combining emissions streams to achieve economies of scale. The region is currently undergoing globally significant industrial expansion and investment as a result of abundant and inexpensive regional unconventional natural gas availability, and is a growing exporter of liquefied natural gas (LNG). Opportunities to integrate CO 2 emission management within the diverse energy chains in the region are volumetrically significant and include both concentrated and dilute sources. Significant examples of capture, transport, and storage exist. Offshore storage is particularly attractive, as it provides simplified land leasing models (single governmental land owner), proven reservoir quality, and presents fewer risks to both protected groundwater and populated areas. Projects can now take advantage of recently expanded opportunities under section 45Q of the Internal Revenue Service tax code. The region continues to evolve as an active carbon‐handling hub, and is uniquely suited to justify additional investment in carbon capture, utilization, and storage (CCUS) technologies via a large‐scale integrated project development. Continued development of integrated projects will allow the region to continue to grow economically within its strong fossil‐fuel handling competence focus while advancing low‐carbon energy technologies that maintain globally competitiveness. © 2021 The Authors. Greenhouse Gases: Science and Technology published by Society of Chemical Industry and John Wiley & Sons Ltd.

45Q↗
DOE OSTI2017

Demonstration of Passive Phoretic Decontamination by Accident Simulation in a Scaled Reactor Containment

Reactor containment performance is a critical defense-in- depth barrier for the prevention of radioactive release in the event of a nuclear accident. One of the functions of the containment is to assist in the decontamination of aerosolized radioactive particles through both 'passive' or natural processes and 'active' or mechanical processes. Current United States Nuclear Regulatory Commission (NRC) guidance (Reg. guide 1.183) allows the use of aerosol natural deposition correlations to quantify postaccident nuclear containment decontamination factors. Large Light Water Reactor (LLWR) correlations have previously been developed to quantify the contribution of natural phenomena to post-accident aerosol decontamination. Specific correlations must similarly be developed to support the safety analyses of Small Modular Reactors (SMRs). For LLWR plants, decontamination is achieved 'actively' by mechanical systems such as containment sprays and 'passively' via natural phenomena such as gravitational settling, condensation, impaction, thermophoresis, diffusiophoresis and hygroscopic effects. Integrated pressurized water reactor (iPWR) SMR designs do not have containment sprays; therefore, they rely primarily on passive natural phenomena for decontamination in the integrated reactor vessel. Analytical studies and inferences from LLWR test data suggest that the smaller containment vessel volume to surface area ratio, coupled with the thermal hydraulic properties of iPWR plants, would significantly enhance decontamination factors for these smaller designs. The research aims to quantify the amount of decontamination from natural phenomena for the range of iPWR physical and thermal hydraulic characteristics. A preliminary assessment has shown that diffusiophoresis, thermophoresis and hygroscopic effects are the major areas with a research gap for iPWR plants; hence these areas are the foci of the research. These first-of-a-kind experiments will be described and preliminary analytical results will be presented that show the expected effects of SMR-specific correlations on passive decontamination of aerosolized radionuclides.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2016

In situ, operando measurements of rechargeable batteries

This article reviews recent in operando measurements (IOMs) for addressing challenges in advancing rechargeable battery (RB) technologies. As the demands on energy and power density of RBs for broader applications continue to grow, current RB technologies are pushed to their theoretical and engineering limits while new approaches are being extensively investigated. Also, IOMs have become more powerful and effective research tools in recent years; they will play an essential role in developing next generation RBs. This review is organized around outstanding issues in battery science and engineering. Finally, we emphasize the critical need for quantifying the distribution and transport of active ions in functioning batteries over wide temporal and spatial scales in real time.

25 ENERGY STORAGE↗
DOE OSTI2011

Nuclear Energy Advanced Modeling and Simulation (NEAMS) waste Integrated Performance and Safety Codes (IPSC) : gap analysis for high fidelity and performance assessment code development.

This report describes a gap analysis performed in the process of developing the Waste Integrated Performance and Safety Codes (IPSC) in support of the U.S. Department of Energy (DOE) Office of Nuclear Energy Advanced Modeling and Simulation (NEAMS) Campaign. The goal of the Waste IPSC is to develop an integrated suite of computational modeling and simulation capabilities to quantitatively assess the long-term performance of waste forms in the engineered and geologic environments of a radioactive waste storage or disposal system. The Waste IPSC will provide this simulation capability (1) for a range of disposal concepts, waste form types, engineered repository designs, and geologic settings, (2) for a range of time scales and distances, (3) with appropriate consideration of the inherent uncertainties, and (4) in accordance with rigorous verification, validation, and software quality requirements. The gap analyses documented in this report were are performed during an initial gap analysis to identify candidate codes and tools to support the development and integration of the Waste IPSC, and during follow-on activities that delved into more detailed assessments of the various codes that were acquired, studied, and tested. The current Waste IPSC strategy is to acquire and integrate the necessary Waste IPSC capabilities wherever feasible, and develop only those capabilities that cannot be acquired or suitably integrated, verified, or validated. The gap analysis indicates that significant capabilities may already exist in the existing THC codes although there is no single code able to fully account for all physical and chemical processes involved in a waste disposal system. Large gaps exist in modeling chemical processes and their couplings with other processes. The coupling of chemical processes with flow transport and mechanical deformation remains challenging. The data for extreme environments (e.g., for elevated temperature and high ionic strength media) that are needed for repository modeling are severely lacking. In addition, most of existing reactive transport codes were developed for non-radioactive contaminants, and they need to be adapted to account for radionuclide decay and in-growth. The accessibility to the source codes is generally limited. Because the problems of interest for the Waste IPSC are likely to result in relatively large computational models, a compact memory-usage footprint and a fast/robust solution procedure will be needed. A robust massively parallel processing (MPP) capability will also be required to provide reasonable turnaround times on the analyses that will be performed with the code. A performance assessment (PA) calculation for a waste disposal system generally requires a large number (hundreds to thousands) of model simulations to quantify the effect of model parameter uncertainties on the predicted repository performance. A set of codes for a PA calculation must be sufficiently robust and fast in terms of code execution. A PA system as a whole must be able to provide multiple alternative models for a specific set of physical/chemical processes, so that the users can choose various levels of modeling complexity based on their modeling needs. This requires PA codes, preferably, to be highly modularized. Most of the existing codes have difficulties meeting these requirements. Based on the gap analysis results, we have made the following recommendations for the code selection and code development for the NEAMS waste IPSC: (1) build fully coupled high-fidelity THCMBR codes using the existing SIERRA codes (e.g., ARIA and ADAGIO) and platform, (2) use DAKOTA to build an enhanced performance assessment system (EPAS), and build a modular code architecture and key code modules for performance assessments. The key chemical calculation modules will be built by expanding the existing CANTERA capabilities as well as by extracting useful components from other existing codes.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
NASA NTRS1983

ECUT: Energy Conversion and Utilization Technologies program. Heterogeneous catalysis modeling program concept

Insufficient theoretical definition of heterogeneous catalysts is the major difficulty confronting industrial suppliers who seek catalyst systems which are more active, selective, and stable than those currently available. In contrast, progress was made in tailoring homogeneous catalysts to specific reactions because more is known about the reaction intermediates promoted and/or stabilized by these catalysts during the course of reaction. However, modeling heterogeneous catalysts on a microscopic scale requires compiling and verifying complex information on reaction intermediates and pathways. This can be achieved by adapting homogeneous catalyzed reaction intermediate species, applying theoretical quantum chemistry and computer technology, and developing a better understanding of heterogeneous catalyst system environments. Research in microscopic reaction modeling is now at a stage where computer modeling, supported by physical experimental verification, could provide information about the dynamics of the reactions that will lead to designing supported catalysts with improved selectivity and stability.

Voecks, G. E.↗