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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 505 records · Page 28

Fission in R-processes Elements (FIRE) - Annual Report: Fiscal Year 2017

The goal of the FIRE topical collaboration in nuclear theory is to determine the astrophysical conditions of the rapid neutron capture process (r-process), which is responsible for the formation of heavy elements. This will be achieved by including in r-process simulations the most advanced models of fission (spontaneous, neutron-induced, beta-delayed) that have been developed at LLNL and LANL. The collaboration is composed of LLNL (lead) and LANL for work on nuclear data (ground-state properties, fission, beta-decay), BNL for nuclear data management, and the university of Notre Dame and North Carolina State University for r-process simulations. Under DOE/NNSA agreement, both universities receive funds from the DOE Office of Science, while national laboratories receive funds directly from NA221.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Fission in R-processes Elements (FIRE) (DOE Annual Report: Fiscal Year 2019)

The goal of the FIRE topical collaboration in nuclear theory is to determine the astrophysical conditions of the rapid neutron capture process (r-process), which is responsible for the formation of heavy elements. This will be achieved by including in r-process simulations the most advanced models of fission (spontaneous, neutron-induced, β-delayed) that have been developed at LLNL and LANL. The collaboration is composed of LLNL (lead) and LANL for work on nuclear data (ground-state properties, fission, β-decay), BNL for nuclear data management, and the university of Notre Dame and North Carolina State University for r-process simulations. Under DOE/NNSA agreement, both universities receive funds from the DOE Office of Science, while national laboratories receive funds directly from NA221.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Fission In R-process Elements - FY2020

The goal of the FIRE topical collaboration in nuclear theory is to determine the astrophysical conditions of the rapid neutron capture process (r-process), which is responsible for the formation of heavy elements. This will be achieved by including in r-process simulations the most advanced models of fission (spontaneous, neutron-induced, β-delayed) that have been developed at LLNL and LANL. The collaboration is composed of LLNL (lead) and LANL for work on nuclear data (ground-state properties, fission, β-decay), BNL for nuclear data management, and the university of Notre Dame and North Carolina State University for r-process simulations. Under DOE/NNSA agreement, both universities receive funds from the DOE Office of Science, while national laboratories receive funds directly from NA221.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Fission In R-process Elements (FIRE)

The goal of the FIRE topical collaboration in nuclear theory was to determine the astrophysical conditions of the rapid neutron capture process (r-process), which is responsible for the formation of heavy elements. This was achieved by including in r-process simulations the most advanced models of fission (spontaneous, neutron-induced, β-delayed) that have been developed at LLNL and LANL. The collaboration was composed of LLNL (lead) and LANL for work on nuclear data (ground-state properties, fission, β-decay), BNL for nuclear data management, and the university of Notre Dame and North Carolina State University for r-process simulations. Under DOE/NNSA agreement, both universities received funds from the DOE Office of Science, while national laboratories received funds directly from NA221.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Material Protection, Accounting and Control Technologies (MPACT) Implementation Plan: Lab-Scale Demonstration of Advanced Safeguard and Security Systems

The Materials Protection, Accounting, and Control Technologies (MPACT) campaign is working towards the goal of developing and demonstrating the next generation of nuclear materials management for the peaceful use of civilian nuclear energy. A major milestone of the campaign is the “Lab-scale demonstration of an advanced safeguards and security system,” due in 2020. This implementation plan describes how tools developed in the MPACT campaign will be used to meet this milestone. These tools consist of instrumentation and devices as well as computer software for modelling, simulation and integration of data and information for safeguard and security analysis. The plan is focused on demonstrating an advanced safeguard and security systems for electrochemical processing plants, but also identifies activities needed to address advanced reactor, aqueous processing and other advanced fuel cycle facilities. A key component to achieving the 2020 milestone is the development of a virtual distributed test bed that incorporates the instruments, data, analysis tools, and models currently under development and provides a framework to link and normalize the data in a way that simulates a facility, including uncertainty quantification. This virtual distributed test bed will integrate computer simulated facilities that make up a fuel cycle of interest, with distributed test beds located in actual operating facilities and laboratories. The MPACT campaign recently issued roadmaps for both Modelling & Simulation and Advanced Integration which address this component, and activities necessary to achieve the 2020 milestone. Research, development and testing of specific technologies have been supported by the MPACT campaign in coordination with other DOE-NE and DOE-NNSA programs. These technologies provide the essential data needed by the safeguard and security systems, and feed into the data analysis and facility models. This plan will identify these technologies, their current status and activities needed to demonstrate the technologies at the laboratory scale. Wherever possible, test of technologies in field conditions using suitable nuclear materials will be used to define performance. Where necessary, surrogate materials and/or simulation will be used to provide useful information for the demonstration. When completed, the 2020 milestone will provide a demonstration of advanced safeguard and security technologies, including advanced modelling, simulation and analysis approaches, applied to electrochemical processing. It will also identify applications of the technology and approaches in other advanced fuel cycle and reactor concepts.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

Efficient thermo-mechanical simulation approaches for arc-and-wire based additive manufacturing

This study aims at the thermo-mechanical features inherent with the arc and wire metal deposition process to advance the structural simulation of additive manufacturing. Simulation approaches including iterative substructure method (ISM), dynamic mesh refining method (DMRM), and graphics processing unit (GPU) based explicit FEM code (GPU code) were developed for accelerating stress analysis and compared in terms of efficiency and accuracy. ISM and DMRM both take advantage of the strong nonlinearity phenomenon near the moving heat source, by reducing the global iterations and refining the local mesh respectively. The explicit FEM code was accelerated by a mass scaling technique based on the inherent strain concept. Two large parts by wire and arc additive manufacturing were analyzed, and the numerical results agreed very well with each other. The predicted distortion and residual stresses in the deposited layers were validated by experimental measurement. Compared with commercial software ABAQUS, the novel approaches reduced the computation cost substantially without compromising on accuracy. GPU code shows the highest computation efficiency (x30~70), while DMRM and ISM has an acceleration factor of x9 and x3 respectively. Owing to the minimum model simplification, such advanced simulation approaches will be very useful for structural analysis of additive manufacturing with complex deposition paths and product geometry.

Huang, Hui↗

Analysis of the Effects of Connected–Automated Vehicle Technologies on Travel Demand

Connected–automated vehicle (CAV) technologies are likely to have significant effects not only on how vehicles operate in the transportation system, but also on how individuals behave and use their vehicles. While many CAV technologies—such as connected adaptive cruise control and ecosignals—have the potential to increase network throughput and efficiency, many of these same technologies have a secondary effect of reducing driver burden, which can drive changes in travel behavior. Such changes in travel behavior—in effect, lowering the cost of driving—have the potential to increase greatly the utilization of the transportation system with concurrent negative externalities, such as congestion, energy use, and emissions, working against the positive effects on the transportation system resulting from increased capacity. To date, few studies have analyzed the potential effects on CAV technologies from a systems perspective; studies often focus on gains and losses to an individual vehicle, at a single intersection, or along a corridor. However, travel demand and traffic flow constitute a complex, adaptive, nonlinear system. Therefore, in this study, an advanced transportation systems simulation model—POLARIS—was used. POLARIS includes cosimulation of travel behavior and traffic flow to study the potential effects of several CAV technologies at the regional level. Various technology penetration levels and changes in travel time sensitivity have been analyzed to determine a potential range of effects on vehicle miles traveled from various CAV technologies.

33 ADVANCED PROPULSION SYSTEMS↗

Transforming Science Through Software: Improving While Delivering 100×

The U.S. Department of Energy (DOE) Exascale Computing Project (ECP) funded the development of new (and the transformation of important existing) applications, libraries, and tools that realized improvement in performance and capabilities of often 100 times or more on emerging exascale computers. This exceptional gain inspired the title of this special issue: Transforming Science through Software: Improving while delivering 100X. The term 100X refers to advancing capabilities in modeling, simulation, and analysis by a factor of 100 or more using some combination of new algorithms, optimization techniques, software libraries, and programming models, coupled with the next generation of hardware for high-performance computing (HPC). The papers in this issue share experiences with the practice and science of scientific software development, with an emphasis on developing a coherent, portable, and sustainable HPC software ecosystem for next-generation computational science. Finally, we hope to foster expanded community efforts related to the fundamental role of sustainable scientific software ecosystems in advancing the computing sciences.

97 MATHEMATICS AND COMPUTING↗

Structure-based enzyme engineering improves donor-substrate recognition of Arabidopsis thaliana glycosyltransferases

Glycosylation of secondary metabolites involves plant UDP-dependent glycosyltransferases (UGTs). UGTs have shown promise as catalysts in the synthesis of glycosides for medical treatment. However, limited understanding at the molecular level due to insufficient biochemical and structural information has hindered potential applications of most of these UGTs. In the absence of experimental crystal structures, we employed advanced molecular modeling and simulations in conjunction with biochemical characterization to design a workflow to study five Group H Arabidopsis thaliana (76E1, 76E2, 76E4, 76E5, 76D1) UGTs. Based on our rational structural manipulation and analysis, we identified key amino acids (P129 in 76D1; D374 in 76E2; K275 in 76E4), which when mutated improved donor substrate recognition than wildtype UGTs. Molecular dynamics simulations and deep learning analysis identified structural differences, which drive substrate preferences. The design of these UGTs with broader substrate specificity may play important role in biotechnological and industrial applications. These findings can also serve as basis to study other plant UGTs and thereby advancing UGT enzyme engineering.

59 BASIC BIOLOGICAL SCIENCES↗

Poole-Frenkel-effect as dominating current mechanism in thin oxide films—An illusion?!

In many of the publications, over 50 per year for the last five years, the Poole-Frenkel-effect (PFE) is identified or suggested as dominating current mechanism to explain measured current–electric field dependencies in metal-insulator-metal (MIM) thin film stacks. Very often, the insulating thin film is a metal oxide as this class of materials has many important applications, especially in information technology. In the overwhelming majority of the papers, the identification of the PFE as dominating current mechanism is made by the slope of the current–electric field curve in the so-called Poole-Frenkel plot, i.e., logarithm of current density, j, divided by the applied electric field, F, versus the square root of that field. This plot is suggested by the simplest current equation for the PFE, which comprises this proportionality (ln(j/F) vs. F{sup 1/2}) leading to a straight line in this plot. Only one other parameter (except natural constants) may influence this slope: the optical dielectric constant of the insulating film. In order to identify the importance of the PFE simulation studies of the current through MIM stacks with thin insulating films were performed and the current–electric field curves without and with implementation of the PFE were compared. For the simulation, an advanced current model has been used combining electronic carrier injection/ejection currents at the interfaces, described by thermionic emission, with the carrier transport in the dielectric, described by drift and diffusion of electrons and holes in a wide band gap semiconductor. Besides the applied electric field (or voltage), many other important parameters have been varied: the density of the traps (with donor- and acceptor-like behavior); the zero-field energy level of the traps within the energy gap, this energy level is changed by the PFE (also called internal Schottky effect); the thickness of the dielectric film; the permittivity of the dielectric film simulating different oxide materials; the barriers for electrons and holes at the interfaces simulating different electrode materials; the temperature. The main results and conclusions are: (1) For a single type of trap present only (donor-like or acceptor-like), none of the simulated current density curves shows the expected behavior of the PFE and in most cases within the tested parameter field the effect of PFE is negligibly small. (2) For both types of traps present (compensation) only in the case of exact compensation, the expected slope in the PF-plot was nearly found for a wider range of the applied electric field, but for a very small range of the tested parameter field because of the very restricting additional conditions: first, the quasi-fermi level of the current controlling particle (electrons or holes) has to be 0.1 to 0.5 eV closer to the respective band limit than the zero-field energy level of the respective traps and, second, the compensating trap energy level has to be shallow. The conclusion from all these results is: the observation of the PFE as dominating current mechanism in MIM stacks with thin dielectric (oxide) films (typically 30 nm) is rather improbable!.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Modeling mode competition in laser diodes

We present an advanced model for the simulation of laser dynamics based on the microscopic many-particle equations of motion and going beyond the often used rate equation model. Our model is used to simulate (Al,In)GaN based edge-emitting laser diodes showing longitudinal mode-competition phenomena which are responsible for the effect of mode hopping, i.e. the modes are switched on and off causing mode rolling from higher to lower frequencies. We show that the effect is caused by beating vibrations of the carrier density which result in an asymmetric coupling term between neighboring modes. Here, the results agree with the case where we assume that the coupling of two modes is independent of all the other modes, as long as the mode frequencies are not equidistant. If the mode frequencies are equidistant, the mode dynamics depend strongly on the initial phases and the initial noise.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Investigating the effects of cooperative transmission expansion planning on grid performance during heat waves with varying spatial scales

There is growing recognition of the advantages of interregional transmission capacity to decarbonize electricity grids. A less explored benefit is potential performance improvements during extreme weather events. This study examines the impacts of cooperative transmission expansion planning using an advanced modeling chain to simulate power grid operations of the United States Western Interconnection in 2019 and 2059 under different levels of collaboration between transmission planning regions. Two historical heat waves in 2019 with varying geographical coverage are replayed under future climate change in 2059 to assess the transmission cooperation benefits during grid stress. The results show that cooperative transmission planning yields the best outcomes in terms of reducing wholesale electricity prices and minimizing energy outages both for the whole interconnection and individual transmission planning regions. Compared to individual planning, cooperative planning reduces wholesale electricity prices by 64.3 % and interconnection-wide total costs (transmission investments + grid operations) by 34.6 % in 2059. It also helps decrease greenhouse gas emissions by increasing renewable energy utilization. However, the benefits of cooperation diminish during the widespread heat wave when all regions face extreme electricity demand due to higher space cooling needs. Despite this, cooperative transmission planning remains advantageous, particularly for California Independent System Operator with significant diurnal solar generation capacity. This study suggests that cooperation in transmission planning is crucial for reducing costs and increasing reliability both during normal periods and extreme weather events. It highlights the importance of optimizing the strategic investments to mitigate challenges posed by wider-scale extreme weather events of the future.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Process intensification approach to enhancing heat and mass transfer: Radio frequency (RF) assisted drying of paper and board

Conventional multi-cylinder drying of paper and board typically relies on both conductive drying from steam-heated cylinders and convective drying, where heated air flows over the paper web surface. Conduction primarily contributes to heat transfer, while convection is the main driver of mass transfer. However, conventional drying systems are heavily dependent on steam, usually powered by fossil fuels, and are often energy-inefficient with high levels of waste. Additionally, these surface-driven processes result in a lower percentage of energy absorption compared to the energy supplied, leading to significant energy losses. To improve this long-standing process, an experimental system was developed to investigate a process intensification approach involving the integration of Radio Frequency (RF) heating, a volumetric electromagnetic technology, alongside traditional conduction and convection drying methods. This study also emphasizes the use of sensors to continuously monitor key parameters such as moisture content, supply system temperatures, sample temperatures, air flows, and drying rates in real-time. The effect of RF as an auxiliary energy source in localized environments at varying moisture levels was explored to optimize industrial drying systems, quantify potential improvements, and provide insights for future studies. Experimental results from trials combining RF with convection and with the base case alternating conduction-convection drying processes are presented. It is shown that RF is a viable process intensification approach for paper drying improving the drying rate and energy intensity at higher moisture contents. These findings offer valuable insights for process intensification and contribute to the process development, modeling, and simulation of advanced paper drying techniques.

42 ENGINEERING↗

Transport of kJ-laser-driven relativistic electron beams in cold and shock-heated vitreous carbon and diamond

We report experimental results on relativistic electron beam (REB) transport in a set of cold and shock-heated carbon samples using the high-intensity kilojoule-class OMEGA EP laser. The REB energy distribution and transport were diagnosed using an electron spectrometer and x-ray fluorescence measurements from aCu tracer buried at the rear side of the samples. The measured rear REB density shows brighter and narrower signals when the targets were shock-heated. Hybrid PIC simulations using advanced resistivity models in the target warm-dense-matter (WDM) conditions confirm this observation. We show that the resistivity response of the media, which governs the self generated resistive fields, is of paramount importance to understand and correctly predict the REB transport.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DireWolf

DireWolf is an integrated micro-reactor capability being developed using an advanced multiphysics modeling and simulation capability for heat pipe-cooled micro-reactor concepts. The DireWolf application is built on INL’s Multiphysics Object-Oriented Simulation Environment (MOOSE) development and runtime framework and is composed of the following MOOSE- based applications as submodules, coupled together using the MOOSE MultiApps and Transfers capability and executed as a single application: Griffin (reactor physics and radiation transport), BISON (nuclear fuel performance), Grizzly (structural mechanics), Sockeye (heat pipe technology), and RELAP-7 (open-air and super-critical CO2 Brayton cycle).

Permann, Cody↗

Toward more mechanistic representations of biogeochemical processes in stream and river networks: Implementation and demonstration of a multiscale model : Modeling Archive

This Modeling Archive supports the ORNL-SFA and IDEAS-Waterhsed publication submitted to Environmental Modeling and Software. A recently introduced multiscale model for representing the combined effect of hyporheic exchange flows and small-scale hyporheic-zone biogeochemical processes is extended from the reach scale to river network scales. The ADELS (Advection Dispersion Equation with Lagrangian Subgrid) model uses a one-dimensional advection-dispersion-reaction equation for the channel network and couples that equation at each channel location to a one-dimensional advection-reaction subgrid model representing an ensemble of streamlines that are diverted into the hyporheic zone before returning to the channel. The subgrid model is written in a computationally advantageous Lagrangian form with hyporheic age replacing the hyporheic travel distance. In the paper, we summarized implementation in the integrated surface/subsurface hydrology modeling system Advanced Terrestrial Simulator (ATS).

East Fork Poplar Creek↗

Advanced Hydrogen Turbine Development

Under the sponsorship of the U.S. Department of Energy (DOE) National Energy Technology Laboratories, Siemens has completed the Advanced Hydrogen Turbine Development Program to develop an advanced gas turbine for incorporation into future coal-based Integrated Gasification Combined Cycle (IGCC) plants. All the scheduled DOE Milestones were completed and significant technical progress was made in the development of new technologies and concepts. Advanced computer simulations and modeling, as well as subscale, full scale laboratory, rig and engine testing were utilized to evaluate and select concepts for further development. Program Requirements of: A 3 to 5 percentage point improvement in overall plant combined cycle efficiency when compared to the reference baseline plant; 20 to 30 percent reduction in overall plant capital cost when compared to the reference baseline plant; and NOx emissions of 2 PPM out of the stack. were all met. The program was completed on schedule and within the allotted budget

42 ENGINEERING↗

Oak Ridge National Laboratory Support of Non-light Water Reactor Technologies: Capabilities Assessment for NRC Near-term Implementation Action Plans for Non-light Water Reactors

The Oak Ridge National Laboratory (ORNL) has a rich history of support for light water reactor (LWR) and non-LWR technologies. The ORNL history involves operation of 13 reactors at ORNL including the graphite reactor dating back to World War II, two aqueous homogeneous reactors, two molten salt reactors (MSRs), a fast-burst health physics reactor, and seven LWRs. Operation of the High Flux Isotope Reactor (HFIR) has been ongoing since 1965. Expertise exists amongst the ORNL staff to provide non-LWR training; support evaluation of non-LWR licensing and safety issues; perform modeling and simulation using advanced computational tools; run laboratory experiments using equipment such as the liquid salt component test facility; and perform in-depth fuel performance and thermal-hydraulic technology reviews using a vast suite of computer codes and tools. Summaries of this expertise are included in this paper.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗