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All sources NASA NTRS DOE OSTI

DOE OSTI2018

Benchmarking and validation of global model code for negative hydrogen ion sources

Benchmarking and validation are prerequisites for using simulation codes as predictive tools. In this work, we have developed a Global Model for Negative Hydrogen Ion Source (GMNHIS) and performed benchmarking of the GMNHIS against another independently developed code, Global Enhanced Vibrational Kinetic Model (GEVKM). This is the first study to propose a quite comprehensive benchmarking test of this kind for models of negative hydrogen ion sources (NHIS), and excellent agreements have been achieved for collisional energy loss per electron-ion pair created, electron number density, electron temperature, densities of H$^{+}_{3}$ and H$^{+}_{2}$ ions, and densities of H(n = 1–3) atoms. Very small discrepancies in number densities of H - ions and H + ions, as well as the vibrational distribution function of hydrogen molecules, can be attributed to the differences in the chemical reactions datasets. The GEVKM includes additional chemical reactions that are more important at high pressures. Moreover, we validated the GMNHIS against experimental data obtained in an electron cyclotron resonance discharge used for H - production. The model qualitatively (and even quantitatively for certain conditions) reproduces the experimental H - number density. The H - number density as a function of pressure first increases at pressures below 1.6 Pa and then saturates for higher pressures. This dependence was analyzed by evaluating contributions from different reaction pathways to the creation and loss of the H - ions. The developed codes can be used for predicting the H - production, improving the performance of NHIS, and ultimately optimizing the parameters of negative ion beams for fusion reactors.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2015

ASC-ATDM Performance Portability Requirements for 2015-2019

This report outlines the research, development, and support requirements for the Advanced Simulation and Computing (ASC ) Advanced Technology, Development, and Mitigation (ATDM) Performance Portability (a.k.a., Kokkos) project for 2015 - 2019 . The research and development (R&D) goal for Kokkos (v2) has been to create and demonstrate a thread - parallel programming model a nd standard C++ library - based implementation that enables performance portability across diverse manycore architectures such as multicore CPU, Intel Xeon Phi, and NVIDIA Kepler GPU. This R&D goal has been achieved for algorithms that use data parallel pat terns including parallel - for, parallel - reduce, and parallel - scan. Current R&D is focusing on hierarchical parallel patterns such as a directed acyclic graph (DAG) of asynchronous tasks where each task contain s nested data parallel algorithms. This five y ear plan includes R&D required to f ully and performance portably exploit thread parallelism across current and anticipated next generation platforms (NGP). The Kokkos library is being evaluated by many projects exploring algorithm s and code design for NGP. Some production libraries and applications such as Trilinos and LAMMPS have already committed to Kokkos as their foundation for manycore parallelism an d performance portability. These five year requirements includes support required for current and antic ipated ASC projects to be effective and productive in their use of Kokkos on NGP. The greatest risk to the success of Kokkos and ASC projects relying upon Kokkos is a lack of staffing resources to support Kokkos to the degree needed by these ASC projects. This support includes up - to - date tutorials, documentation, multi - platform (hardware and software stack) testing, minor feature enhancements, thread - scalable algorithm consulting, and managing collaborative R&D.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Final CRADA Report – NFE-21-08693

TAE Technologies is developing a magnetic fusion energy concept known as the beam-driven field-reversed configuration (FRC) with the ultimate goal of developing a reactor for commercial electricity production capable of burning aneutronic pB11 fuel. To achieve the high plasma temperatures this requires, auxiliary radiofrequency (RF) heating will likely be needed. High Harmonic Fast Wave (HHFW) heating has been identified as a candidate RF heating scheme to overcome the unique challenges posed to RF heating by the FRC, including the large distance from the plasma edge to the last closed flux surface and a magnetic field profile with strength decreasing from edge to core and reversing sign at a null point inside the plasma. The purpose of this project was to develop the experimental capabilities to test HHFW on TAE’s C-2W device through the design of a phased array antenna and accompanying matching network. The design was performed by ORNL and informed by experiments with a prototype four-strap phased antenna-array that was manufactured and installed on the LArge Plasma Device (LAPD) at UCLA and simulations conducted with the Petra-M code under the purview of a previous INFUSE grant. The ORNL team completed the conceptual design of the antenna and matching network which was then handed off to the TAE Mechanical Design team. The design was then iterated on to ensure changes to the mechanical design did not interfere with the RF performance. This process is now complete, and, with mechanical design in hand, TAE is proceeding with plans for final integration.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS2016

Investigating Global Ion and Neutral Atom Populations with IBEX and Voyager

The main objective of this project was to investigate pickup ion (PUI) production in the solar wind and heliosheath (the region between the termination shock and the heliopause) and compute the distributed energetic neutral atom fluxes throughout the helioshpere. The simulations were constrained by comparing the model output against observations from Ulysses, New Horizons, Voyager 1 and 2, and IBEX space probes. As evidenced by the number of peer reviewed journal publications resulting from the project (13 plus three submitted) and their citation rate (156 citations over three years), the project has made a lasting contribution to the field. The outcome is a significant improvement of our understanding of the pickup ion production and distribution in the distant heliosphere. The team has accomplished the entire set of tasks A-H set forth in the proposal. Namely, the transport modeling framework has been augmented with two populations of pickup ions (PUIs), the boundary conditions for the plasma and interstellar neutral hydrogen were verified against Ulysses and New Horizons PUI and an optimal set of velocity diffusion parameters established. The multi-component fluxes of PUIs were computed and isotropic velocity distributions generated for each cell in the computer simulation that covered the heliosphere from 1.5 AU to the heliopause. The distributions were carefully compared with in situ measurements at 3 AU (Ulysses), 12 AU (New Horizons), and 80-90 AU (Voyager 1 and 2) as well as those inferred from ENA fluxes measured by Cassini and IBEX (Wu et al., 2016). Some examples of modeldata comparison are shown in Figure 1. We have used coupled MHD-plasma and kinetic-neutral code to investigate the likely range of plasma and magnetic field parameters in the local interstellar medium (LISM), based on the assumption that the shape of the IBEX ribbon could be used to determine the orientation of the interstellar magnetic field. While the magnetic field is believed to be oriented toward the center of the ribbon, constraining its strength requires comparing the model-predicted angular diameter and circularity of the ribbon with the observations. The study, published in Heerikhuisen et al. (2014), found that the most likely range for the LISM magnetic field strength is between 0.2 and 0.3 nT, which is less than previously thought. Figure 2 shows the IBEX data (left) and compares it to the simulation with a 0.2 nT interstellar magnetic field (center) and a 0.4 nT (right).

Florinski, Vladimir↗

DOE OSTI2024

Anomaly inflow, dualities, and quantum simulation of Abelian lattice gauge theories induced by measurements

Previous work [] has demonstrated that quantum simulation of Abelian lattice gauge theories (Wegner models including the toric code in a limit) in general dimensions can be achieved by local adaptive measurements on symmetry-protected topological (SPT) states with higher-form generalized global symmetries. The entanglement structure of the resource SPT state reflects the geometric structure of the gauge theory. In this work we explicitly demonstrate the anomaly inflow mechanism between the deconfining phase of the simulated gauge theory on the boundary and the SPT state in the bulk by showing that the anomalous gauge variation of the boundary state obtained by bulk measurement matches that of the bulk theory. Moreover, we construct the resource state and the measurement pattern for the measurement-based quantum simulation of a lattice gauge theory with a matter field (Fradkin-Shenker model), where a simple scheme to protect gauge invariance of the simulated state against errors is proposed. We further consider taking an overlap between the wave function of the resource state for lattice gauge theories and that of a parameterized product state, and we derive precise dualities between partition functions with insertion of defects corresponding to gauging higher-form global symmetries, as well as measurement-induced phases where states induced by a partial overlap possess different (symmetry-protected) topological orders. Measurement-assisted operators to dualize quantum Hamiltonians of lattice gauge theories and their noninvertibility are also presented. Published by the American Physical Society 2024

Okuda, Takuya↗

DOE OSTI2021

Operating Hardware Impact on the Heat Transfer Properties of Windows

Despite significant advancements in fenestration technology in the last two decades, the thermal transmittance of fenestration products is still significantly higher than that of walls. This corresponds to 60% of the total energy loss of a modern building envelope through the windows. Hence, further development and improvements of fenestration products are necessary. Increasingly stringent codes and standards for fenestration stimulate industry to work on improved solutions. Thus, it is crucial that assessment techniques are able to account for innovations accurately. The thermal effects of non-continuous hardware in window frames are currently ignored by international rating procedures. A preliminary investigation conducted by our team showed significant performance degradation in two of the three out-opening casement profiles caused by the presence of operating hardware. Frames with the structure made of vinyl and fiberglass consist of many air cavities that are penetrated by operating hardware made of highly conductive materials. In these frames, in order to have an accurate assessment, it may be required to employ three-dimensional modeling due to the convective nature of heat transfer within the cavities. However, in this study, we demonstrate that the three-dimensional (3D) effects of non-continuous hardware can be approximated accurately with simpler two-dimensional (2D) simulations. We then develop a simplified model based on weighted average capable of replacing the time- and computation-intensive 3D simulations with 2D simulations and validate it against market available frames and their corresponding hardware. Validation results show that our approximation technique results in discrepancies lower than 0.05 W/(m2K), or 3% of the total thermal transmittance. Thus, we conclude that simplified 2D simulation models may be used for predicting hardware impact in window frames with reasonable accuracy. As windows and glazing structures are becoming ever better thermally insulated, it is becoming even more important to be able to model the impact of the operating hardware on the total thermal performance in order to design the best windows possible and not let the operating hardware ruin an otherwise well-proven design, which is hence addressed in this study.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

NASA NTRS1993

Study and modeling of finite rate chemistry effects in turbulent non-premixed flames

The development of numerical models that reflect some of the most important features of turbulent reacting flows requires information about the behavior of key quantities in well defined combustion regimes. In turbulent flames, the coupling between turbulent and chemical processes is so strong that it is extremely difficult to isolate the role played by one individual physical phenomenon. Direct numerical simulation (hereafter DNS) allows us to study in detail the turbulence-chemistry interaction in some restricted but completely defined situations. Globally, non-premixed flames are controlled by two limiting regimes: the fast chemistry case, where the turbulent flame can be pictured as a random distribution of local chemical equilibrium problems; and the slow chemistry case, where the chemistry integrates in time the turbulent fluctuations. The Damkoehler number, ratio of a mechanical time scale to chemical time scale, is used to distinguish between these regimes. Today most of the industrial computer codes are able to perform predictions in the hypothesis of local equilibrium chemistry using a presumed shape for the probability density function (pdt) of the conserved scalar. However, the finite rate chemistry situation is of great interest because industrial burners usually generate regimes in which, at some points, the flame is undergoing local extinction or at least non-equilibrium situations. Moreover, this variety of situations strongly influences the production of pollutants. To quantify finite rate chemistry effect, the interaction between a non-premixed flame and a free decaying turbulence is studied using DNS. The attention is focused on the dynamic of extinction, and an attempt is made to quantify the effect of the reaction on the small scale mixing process. The unequal diffusivity effect is also addressed. Finally, a simple turbulent combustion model based on the DNS observations and tractable in real flow configurations is proposed.

Vervisch, Luc↗

NASA NTRS2003

Calibration of TOMS Radiances From Ground Observations

Verification of a stratospheric ozone recovery remains a high priority for environmental research and policy definition. Models predict an ozone recovery at a much lower rate than the measured depletion rate observed to date. Therefore improved precision of the satellite and ground ozone observing systems are required over the long term to verify its recovery. We show that validation of radiances from the ground can be a very effective means for correcting long term drifts of backscatter type satellite measurements and can be used to cross calibrate all BUV instruments in orbit (TOMS, SBUV/2, GOME, SCIAMACHY, OMI, GOME-2, OMPS). This method bypasses the retrieval algorithms used to derive ozone products from both satellite and ground based measurements that are normally used to validate the satellite data. Radiance comparisons employ forward models, but they are inherently more accurate than the retrieval This method employs very accurate comparisons between ground based zenith sicy radiances and satellite nadir radiances and employs two well established capabilities at the Goddard Space Flight Center, 1) the SSBUV calibration facilities and 2) the radiative transfer codes used for the TOMS and SBUV/2 algorithms and their subsequent refinements. The zenith sky observations are made by the SSBUV where its calibration is maintained to a high degree of accuracy and precision. Radiative transfer calculations show that ground based zenith sky and satellite nadir backscatter ultraviolet comparisons can be made very accurately under certain viewing conditions. Initial ground observations taken from Goddard Space Flight Center compared with radiative transfer calculations has indicated the feasibility of this method. The effect of aerosols and varying ozone amounts are considered in the model simulations and the theoretical comparisons. The radiative transfer simulations show that the ground and satellite radiance comparisons can be made with an uncertainty of less than l\% without the knowledge of the amount ozone viewed by either instrument on ground or in space. algorithms.

Bojkov, B. R.↗

DOE OSTI2016

Preparation of Waste Fingerprints for the Miscellaneous Beta Gamma Waste Feeds to the Box Encapsulation Plant at Sellafield - 16080

There are a number of legacy pond and silo storage facilities on Sellafield Site that contain a broad range of ILW arising from the early Windscale Pile and Magnox Fuel Reprocessing Programmes. The waste comprises of solid Miscellaneous Beta Gamma Waste (MBGW) from operations (including filters, containerised waste, thermocouple wire, support struts, pumps, soft wastes) and associated sludges that have arisen from the corrosion of the fuel, Magnox Swarf cladding and the MBGW. It is intended to retrieve and package this waste to meet the requirements of interim storage and final disposal in the Box Encapsulation Plant (BEP) at Sellafield. As part of this process each package must be assigned a realistic and justifiable radionuclide and material inventory. These inventories can either be assigned by radiometric measurements including the associated errors or developed by fundamental data underpinning these assessments and a 'chain of custody' approach of knowing where the waste has been and how it has evolved. The subject of this paper is concerned with the development of the waste fingerprints for these legacy waste streams. As the wastes have arisen over a ∼70 year period there have been an assortment of different working practices and developments in equipment design that have led to significant variations in the waste condition and its composition. During storage the waste items have become mixed, corroded and sludge deposits have arisen. Because of this, and that early consignment records are either incomplete or missing, the task of assigning material and radionuclide fingerprints has been very challenging. In addition, to comply with regulatory requirements the inventory assignment has to be sufficiently robust to meet the processing envelope of the encapsulation process i.e. to allow controls to be made on the amounts of reactive materials (e.g. aluminium, Magnox and uranium) that can be processed within each product and allow identification of excluded items from being consigned from the donor plants. Also, as the waste comprises actinides, fission and activation products it was noted that whilst the UK standard inventory code FISPIN10 predicts the actinides and fission products well, there was a significant discrepancy in the prediction of activation products when compared with those predicted by the specialised fusion code FISPACT. It should be noted that the use of FISPACT to predict actinides and fission products is not recommended. To address these issues, - position statements were produced for each of the waste streams that would be consigned to BEP; - gaps within the data were assessed and where possible inactive trial work was identified to address it; - material and radionuclide fingerprint justification documents were developed from the position statements based upon available data, the experimental work and justified assumptions; - where FISPIN runs were required, these were run with a modified activation data library based on the European Activation File 2010 (EAF2010) to model the activation products. This paper summarises the BEP process, discusses examples of how the material and radionuclide waste stream fingerprints have been justified by revisiting the sample data, original consignment records, engineering drawings and recent remotely operated vehicle (ROV) pond surveys and making reasoned assumptions based on operational practices and non-active experimental work. Incorporation of the EAF2010 library within the FISPIN code has offered significant benefits to BEP and indeed other plants processing mixed fission and activated wastes as it allows comparable predictions of activation products compared with that made by FISPACT and for the plant to maintain one data processing stream rather than two if it had to utilise both modelling codes. This work will underpin the inventory submission in support of the Interim Letter of Compliance (ILoC) to Radioactive Waste Management Limited (RWM). The process of examining the original records, plant operation schedules and engineering drawings has enabled removal of some of the pessimisms that have been made in previous assessments. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2015

Progress in the development of an H{sup −} ion source for cyclotrons

A multi-cusp DC H{sup −} ion source has been developed for cyclotrons in medical use. Beam optics of the H{sup −} ion beam is studied using a 2D beam trajectory code. The simulation results are compared with the experimental results obtained in the Mark I source, which has produced up to 16 mA H{sup −} ion beams. The optimum extraction voltages show good agreement between the calculation and the experimental results. A new ion source, Mark II source, is designed to achieve the next goal of producing an H{sup −} beam of 20 mA. The magnetic field configurations and the plasma electrode design are optimized for Cs-seeded operation. Primary electron trajectory simulation shows that primary electrons are confined well and the magnetic filter prevents the primary electrons from entering into the extraction region.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2016

Rate Theory Modeling and Simulation of Silicide Fuel at LWR Conditions

As a promising candidate for the accident tolerant fuel (ATF) used in light water reactors (LWRs), the fuel performance of uranium silicide (U 3 Si 2 ) at LWR conditions needs to be well understood. In this report, rate theory model was developed based on existing experimental data and density functional theory (DFT) calculations so as to predict the fission gas behavior in U 3 Si 2 at LWR conditions. The fission gas behavior of U 3 Si 2 can be divided into three temperature regimes. During steady-state operation, the majority of the fission gas stays in intragranular bubbles, whereas the dominance of intergranular bubbles and fission gas release only occurs beyond 1000 K. The steady-state rate theory model was also used as reference to establish a gaseous swelling correlation of U 3 Si 2 for the BISON code. Meanwhile, the overpressurized bubble model was also developed so that the fission gas behavior at LOCA can be simulated. LOCA simulation showed that intragranular bubbles are still dominant after a 70 second LOCA, resulting in a controllable gaseous swelling. The fission gas behavior of U 3 Si 2 at LWR conditions is benign according to the rate theory prediction at both steady-state and LOCA conditions, which provides important references to the qualification of U 3 Si 2 as a LWR fuel material with excellent fuel performance and enhanced accident tolerance.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2018

Editorial to the special issue on the 2015 TOUGH Symposium

This Special Issue of Transport in Porous Media features selected papers from the 2015 TOUGH Symposium, which took place on September 28–30, 2015, in Berkeley, California, USA. Such symposia are held every 3 years and are a forum where users of the TOUGH family of numerical simulators meet for an open exchange on the code applications and recent enhancements. The TOUGH codes (TOUGH is an acronym for Transport of Unsaturated Groundwater and Heat) were originally developed in the early 1980s for geothermal reservoir simulation by a team of researchers at the Lawrence Berkeley National Laboratory (LBNL) headed by Karsten Pruess (see http://esd.lbl.gov/TOUGH). The TOUGH codes have a modular structure in which different fluid components can be incorporated into the code by means of a replaceable equation of state (EOS) package. Since its first release, a variety of important EOS modules have been developed, enabling the modeling of volatile organic compounds, decay chains of multiple radionuclides, gas hydrates, tight and shale gas behavior, enhanced oil recovery, and supercritical water and CO 2 . Derivatives and descendants of the basic TOUGH code include coupled multi-phase flow and reactive chemical transport; coupled thermo-hydrologic-mechanical processes; inverse modeling for parameter estimation, sensitivity analysis, and uncertainty quantification; and parallelization for multi-core PCs, workstation clusters, and supercomputers. The TOUGH codes have been applied to a large variety of problems, including geothermal and petroleum reservoir engineering, nuclear waste and CO 2 geologic sequestration, subsurface environmental remediation, methane gas hydrate production, compressed air energy storage, and many other energy and environmental applications. Finally, the international TOUGH user community currently numbers almost 400 organizations (research laboratories, government agencies, private companies, universities, etc.) in over 60 countries.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2016

Determination of integral cross sections of 3 H in Al foils monitors irradiated by protons with energies ranging from 40 to 2600 MeV

Our results of 3 H production in Al foil monitors (~ 59 mg/cm 2 thickness) are presented. We irradiated these foils in 15×15 mm polyethylene bags of ~ 14 mg/cm 2 thickness together with foils of Cr (~ 395 mg/cm 2 thickness) and 56 Fe (~ 332 mg/cm 2 thickness) by protons of different energies in a range of 0.04 – 2.6 GeV. The diameters of all the foils were 10.5 mm. The irradiations were carried out at the ITEP accelerator U–10 under the ISTC Project # 3266 in 2006–2009. 3 H has been extracted from Al foils using an A307 Sample Oxidizer. We then used an ultra low level liquid scintillation spectrometer Quantulus1220 to measure the 3 H β–spectra and the SpectraDec software package was applied for spectra processing, deconvolution and 3 H activity determination. The values of the Al (p, x) 3 H reaction cross sections obtained in these experiments are compared with data measured at other labs and with results of simulations by the MCNP6 radiation transport code using the CEM03.03 event generator.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2013

Ab-initio simulations of chemical stability indicators of the bis-DGA-type molecule and its radiation degradation products

For hydrometallurgical treatment of the high level liquid waste (HLLW) in the DIAMEX and SANEX processes, organic compounds of the bis-DGA family are used as cation extractants in apolar solvents. For the compound of m-xylylene-bis-diglycolamide high distribution coefficients for Eu and Am were found. Since the environment of the process is highly radioactive and acidic (nitric acid), it is necessary to ensure the stability of the extractants. In order to analyse the process theoretically, the molecule of m-xylylene-bis- diglycolamide and two of its degradation products were simulated by the DFT computational methods (PBE, RPBE, BLYP, B3LYP) available within the simulation environment DMol{sup 3} 6.1 and Gaussian 09 software. The local chemical stability of some locations of the molecule was assessed from the calculated stability indicators (electrostatic potential, Fukui function, HOMO localization). In connection with the chemical treatment, especially the stability against an electrophilic attack was tested. The results of calculated bond orders and spatial distribution of electrostatic potential and HOMO were are successfully correlated with the local and general stability determined by the experiment. These results should be helpful for the further development of the separation process. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2012

EquilTheTA: Thermodynamic and transport properties of complex equilibrium plasmas

EquilTheTA (EQUILibrium for plasma THErmodynamics and Transport Applications) is a web-based software which calculates chemical equilibrium product concentrations from any set of reactants and determines thermodynamic and transport properties for the product mixture in wide temperature and pressure ranges. The program calculates chemical equilibrium by using a hierarchical approach, thermodynamic properties and transport coefficients starting from recent and accurate databases of atomic and molecular energy levels and collision integrals. In the calculations, Debye length and cut-off are consistently updated and virial corrections (up to third order) can be considered. Transport coefficients are calculated by using high order approximations of the Chapman-Enskog method.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2016

Advances in Geologic Disposal System Modeling and Application to Crystalline Rock

The Used Fuel Disposition Campaign (UFDC) of the U.S. Department of Energy (DOE) Office of Nuclear Energy (NE), Office of Fuel Cycle Technology (OFCT) is conducting research and development (R&D) on geologic disposal of used nuclear fuel (UNF) and high-level nuclear waste (HLW). Two of the high priorities for UFDC disposal R&D are design concept development and disposal system modeling (DOE 2011). These priorities are directly addressed in the UFDC Generic Disposal Systems Analysis (GDSA) work package, which is charged with developing a disposal system modeling and analysis capability for evaluating disposal system performance for nuclear waste in geologic media (e.g., salt, granite, clay, and deep borehole disposal). This report describes specific GDSA activities in fiscal year 2016 (FY 2016) toward the development of the enhanced disposal system modeling and analysis capability for geologic disposal of nuclear waste. The GDSA framework employs the PFLOTRAN thermal-hydrologic-chemical multi-physics code and the Dakota uncertainty sampling and propagation code. Each code is designed for massively-parallel processing in a high-performance computing (HPC) environment. Multi-physics representations in PFLOTRAN are used to simulate various coupled processes including heat flow, fluid flow, waste dissolution, radionuclide release, radionuclide decay and ingrowth, precipitation and dissolution of secondary phases, and radionuclide transport through engineered barriers and natural geologic barriers to the biosphere. Dakota is used to generate sets of representative realizations and to analyze parameter sensitivity.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2018

Thermodynamic Modeling and Optimization of the Copper Flash Converting Process Using the Equilibrium Constant Method

Based on the principle of multiphase equilibrium, a mathematical model of the copper flash converting process was established by the equilibrium constant method, and a computational system was developed with the use of MetCal software platform. The mathematical model was validated by comparing simulated outputs, industrial data, and published data. To obtain high-quality blister copper, a low copper content in slag, and increased impurity removal rate, the model was then applied to investigate the effects of the operational parameters [oxygen/feed ratio (R{sub OF}), flux rate (R{sub F}), and converting temperature (T)] on the product weights, compositions, and the distribution behaviors of impurity elements. The optimized results showed that R{sub OF}, R{sub F}, and T should be controlled at approximately 156 Nm{sup 3}/t, within 3.0 pct, and at approximately 1523 K (1250 °C), respectively.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Numerical investigation of mixing and heat transfer in a 7.9 m JP-8 pool fire

The response of objects engulfed in, and adjacent to, large-scale pool fires is of interest in accident and safety assessments. In this study, Fuego, a low-Mach turbulent reacting flow code was used to study conjugate heat transfer in a 7.9 m diameter JP-8 pool fire. Simulations were designed to replicate past experimental measurements (Blanchat et al., 2006) of incident heat flux to three cylindrical calorimeters in and around the pool fire. Two turbulent combustion models were compared directly - the eddy dissipation concept and a more recently developed unsteady flamelet model. First and second order spatial and temporal discretization schemes were also compared to assess the performance of low-dissipation numerical operators. Heat flux predictions to the transportation size calorimeter outside the fire were within experimental uncertainties. Inside the fire, experimental measurements were higher than predicted values and may have been a consequence of soot deposition and augmented participating media radiation from soot and fuel vapor. Simulation predictions improved in cases where turbulent kinetic energy and mixing were more resolved. This work, and others referenced herein, suggest that spatial resolution on the order of 0.5–1.0 cm may be required to fully resolve fluid instabilities, vortex production between fire plumes and crosswind, soot production, and fuel-air mixing. This presents a substantial computational challenge for safety assessments of engulfed objects in fully turbulent pool fires.

Conjugate heat transfer↗