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

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At least 1,639 records · Page 91
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

A divide-conquer-recombine algorithmic paradigm for large spatiotemporal quantum molecular dynamics simulations

We introduce an extension of the divide-and-conquer (DC) algorithmic paradigm called divide-conquer-recombine (DCR) to perform large quantum molecular dynamics (QMD) simulations on massively parallel supercomputers, in which interatomic forces are computed quantum mechanically in the framework of density functional theory (DFT). In DCR, the DC phase constructs globally informed, overlapping local-domain solutions, which in the recombine phase are synthesized into a global solution encompassing large spatiotemporal scales. For the DC phase, we design a lean divide-and-conquer (LDC) DFT algorithm, which significantly reduces the prefactor of the O(N) computational cost for N electrons by applying a density-adaptive boundary condition at the peripheries of the DC domains. Our globally scalable and locally efficient solver is based on a hybrid real-reciprocal space approach that combines: (1) a highly scalable real-space multigrid to represent the global charge density; and (2) a numerically efficient plane-wave basis for local electronic wave functions and charge density within each domain. Hybrid space-band decomposition is used to implement the LDC-DFT algorithm on parallel computers. A benchmark test on an IBM Blue Gene/Q computer exhibits an isogranular parallel efficiency of 0.984 on 786 432 cores for a 50.3 × 10{sup 6}-atom SiC system. As a test of production runs, LDC-DFT-based QMD simulation involving 16 661 atoms is performed on the Blue Gene/Q to study on-demand production of hydrogen gas from water using LiAl alloy particles. As an example of the recombine phase, LDC-DFT electronic structures are used as a basis set to describe global photoexcitation dynamics with nonadiabatic QMD (NAQMD) and kinetic Monte Carlo (KMC) methods. The NAQMD simulations are based on the linear response time-dependent density functional theory to describe electronic excited states and a surface-hopping approach to describe transitions between the excited states. A series of techniques are employed for efficiently calculating the long-range exact exchange correction and excited-state forces. The NAQMD trajectories are analyzed to extract the rates of various excitonic processes, which are then used in KMC simulation to study the dynamics of the global exciton flow network. This has allowed the study of large-scale photoexcitation dynamics in 6400-atom amorphous molecular solid, reaching the experimental time scales.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

External Magnetic Field Effects on Ablation of Current-Driven Foils Using an Extended Magnetohydrodynamics Simulation

We numerically model the ablation process of a 25-μm-thick aluminum foil driven by a pulsed-power machine that provides a 1-MA peak current in a 100-ns zero-to-peak rise time. The extended magnetohydrodynamics simulation is a discontinuous Galerkin code with Cartesian coordinates in 3-D and with 25-μm spatial resolution. We investigate here the influence of an external magnetic field normal to the foil surface, B z . During the foil ablation, B z = 1 T causes more nonuniform distributions of density and current compared to B z = 0 T. B z = 4 T delays the generation of surface plasma relative to the 0- and 1-T cases. The understanding of a material's ablation as it undergoes transition from the solid to plasma phases requires detailed knowledge of a material's equation of state and conductivity. This paper of warm dense matter and how instabilities propagate from a solid material to plasma motivates improvements to both numerical simulations and experimental diagnostics.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Sand Thermal Energy Storage Pilot Design (Final Report)

This report summarizes work done on developing a 10-MWhe pilot of the sand-based thermal energy storage (SandTES) technology at Alabama Power’s Plant Gaston Unit 5, an operating, supercritical coal power unit. The system will be integrated to the unit, obtaining steam to heat the sand through an air-blown fluidized-bed heat exchanger, then storing the water to be reused during discharging to produce steam that will then be vented. An electrical particle heater will also be included to provide part of the heat to the sand to provide data and learnings for commercial systems that will be fully electrically heated. Hot sand is contained in one bunker, while cold sand is housed in the other bunker, and standard solids handling equipment moves the sand around. This pilot would advance the SandTES technology to Technology Readiness Level 6 and position it for commercial readiness by 2030. This work was done in two phases: Phase I performed a conceptual study that provided Association for the Advancement of Cost Engineering (AACE) Class 5 costs and estimated performance, and then Phase II, which also involved a design update, performed a more detailed pre-front-end engineering and design study that elicited AACE Class 4 costs. Work was also done to provide estimated costs for commercial applications of the technology, assess its gaps, create its technology maturation and commercialization plans, and finally perform an Environmental Information Volume for the pilot site as a first step in the National Environmental Policy Act process.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2015

Nitrate removal performance of Diaphorobacter nitroreducens using biodegradable plastics as the source of reducing power

Strain NA10B{sup T} and other two strains of the denitrifying betaproteobacterium Diaphorobacter nitroreducens were studied for the performance of solid-phase denitrification (SPD) using poly(3-hydroxybutyrate-co-3-hydroxyvalerate) (PHBV) and some other biodegradable plastics as the source of reducing power in wastewater treatment. Sequencing-batch SPD reactors with these organisms and PHBV granules or flakes as the substrate exhibited good nitrate removal performance. Vial tests using cultures from these parent reactors showed higher nitrate removal rates with PHBV granules (ca. 20 mg-NO{sub 3}{sup −}‐N g{sup −1} [dry wt cells] h{sup −1}) than with PHBV pellets and flakes. In continuous-flow SPD reactors using strain NA10B{sup T} and PHBV flakes, nitrate was not detected even at a loading rate of 21 mg-NO{sub 3}{sup −}‐N L{sup −1} h{sup −1}. This corresponded to a nitrate removal rate of 47 mg-NO{sub 3}{sup −}‐N g{sup −1} (dry wt cells) h{sup −1}. In the continuous-flow reactor, the transcription level of the phaZ gene, coding for PHB depolymerase, decreased with time, while that of the nosZ gene, involved in denitrificaiton, was relatively constant. These results suggest that the bioavailability of soluble metabolites as electron donor and carbon sources increases with time in the continuous-flow SPD process, thereby having much higher nitrate removal rates than the process with fresh PHBV as the substrate.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Influence of Aluminum-Carbon Composite Pellets on FeO Reduction and Iron Recovery from Electric Arc Furnace Slag

We investigated the effect of Al-C composite pellets (ACCP) on the reduction behavior of FeO in electric arc furnace (EAF) slag and the iron recovery at different n{sub Al}/(n{sub Al} + n{sub C}) at 1823 K (1550 °C). A carbothermic reaction was the dominant process at n{sub Al}/(n{sub Al} + n{sub C}) < 0.4, whereas aluminothermic reduction was the major process at n{sub Al}/(n{sub Al} + n{sub C}) > 0.6; these observations are based on the final content of FeO and Al{sub 2}O{sub 3} in the molten slag. The aluminum and carbon present in the ACCP competitively affected the reaction stoichiometry (i.e., the material balance) between the production of CO + Al{sub 2}O{sub 3} and the consumption of FeO. Iron recovery increased up to a yield of approx. 90 pct as the n{sub Al}/(n{sub Al} + n{sub C}) ratio increased. Because Al in the ACCP readily reacts to reduce FeO in the molten slag, iron recovery is proportional to the n{sub Al}/(n{sub Al} + n{sub C}) ratio. The precipitation of solid compounds in the slag phase, such as monoxide ([Mg,Fe]·O) and spinel (MgO·Al{sub 2}O{sub 3}), occurred during FeO reduction; this was experimentally confirmed as well as by thermochemical computation. Furthermore, we proposed a schematic reaction mechanism in the present study.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Tunable stacking fault energies by tailoring local chemical order in CrCoNi medium-entropy alloys

High-entropy alloys (HEAs) are an intriguing new class of metallic materials due to their unique mechanical behavior. Achieving a detailed understanding of structure–property relationships in these materials has been challenged by the compositional disorder that underlies their unique mechanical behavior. Accordingly, in this work, we employ first-principles calculations to investigate the nature of local chemical order and establish its relationship to the intrinsic and extrinsic stacking fault energy (SFE) in CrCoNi medium-entropy solid-solution alloys, whose combination of strength, ductility, and toughness properties approaches the best on record. We find that the average intrinsic and extrinsic SFE are both highly tunable, with values ranging from –43 to 30 mJ•m –2 and from –28 to 66 mJ•m –2 , respectively, as the degree of local chemical order increases. The state of local ordering also strongly correlates with the energy difference between the face-centered cubic ( fcc ) and hexagonal close-packed ( hcp ) phases, which affects the occurrence of transformation-induced plasticity. Here, this theoretical study demonstrates that chemical short-range order is thermodynamically favored in HEAs and can be tuned to affect the mechanical behavior of these alloys. It thus addresses the pressing need to establish robust processing–structure–property relationships to guide the science-based design of new HEAs with targeted mechanical behavior.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Model-Based Extracted Water Desalination System for Carbon Sequestration

Over the last 1.5 years, GE Global Research and Pennsylvania State University defined a model-based, scalable, and multi-stage extracted water desalination system that yields clean water, concentrated brine, and, optionally, salt. The team explored saline brines that ranged across the expected range for extracted water for carbon sequestration reservoirs (40,000 up to 220,000 ppm total dissolved solids, TDS). In addition, the validated the system performance at pilot scale with field-sourced water using GE’s pre-pilot and lab facilities. This project encompassed four principal tasks, in addition to Project Management and Planning: 1) identify a deep saline formation carbon sequestration site and a partner that are suitable for supplying extracted water; 2) conduct a techno-economic assessment and down-selection of pre-treatment and desalination technologies to identify a cost-effective system for extracted water recovery; 3) validate the downselected processes at the lab/pre-pilot scale; and 4) define the scope of the pilot desalination project. Highlights from each task are described below: Deep saline formation characterization The deep saline formations associated with the five DOE NETL 1260 Phase 1 projects were characterized with respect to their mineralogy and formation water composition. Sources of high TDS feed water other than extracted water were explored for high TDS desalination applications, including unconventional oil and gas and seawater reverse osmosis concentrate. Technoeconomic analysis of desalination technologies Techno-economic evaluations of alternate brine concentration technologies, including humidification-dehumidification (HDH), membrane distillation (MD), forward osmosis (FO), turboexpander-freeze, solvent extraction and high pressure reverse osmosis (HPRO), were conducted. These technologies were evaluated against conventional falling film-mechanical vapor recompression (FF-MVR) as a baseline desalination process. Furthermore, a quality function deployment (QFD) method was used to compare alternate high TDS desalination technologies to FF-MVR. High pressure reverse osmosis was found to a be a promising alternative desalination technology. A deep-dive technoeconomic analysis of HPRO was performed, including Capex and Opex estimates, for seawater RO (SWRO). Additionally, two additional cases were explored: 1) a comparison of a SWRO plus HPRO system to the option of doubling the size of a standard seawater RO system to achieve the same total pure water recovery rate; and 2) a flue gas desulfurization wastewater treatment zero-liquid discharge (ZLD) application, where preconcentration with RO (SWRO or SWRO + HPRO) before evaporation and crystallization was compared to FF-MVR and crystallization technologies without RO preconcentration. Pre-pilot process validation Pre-pilot-scale tests were conducted using field production water to validate key process steps for extracted water pretreatment. Approximately 5,000 gallons of field produced water was processed through, microfiltration, ultrafiltration, and steam regenerable sorbent operations. Smaller quantities were processed through microclarification. In addition, analytical methods (purge-and-trap gas chromatography and Hach TOC analytical methods) were validated. Lab-scale HPRO elements were constructed and tested at high pressures, to identify and mitigate technical risks of the technology. Lastly, improvements in RO membrane materials were identified as the necessary next step to achieve further improvement in element performance at high pressure. Scope of Field Pilot A field pilot for extracted water pretreatment was designed.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2026

The high explosives & affected targets (HEAT) dataset

Artificial Intelligence (AI) surrogate models offer a computationally efficient alternative to full-physics simulations, yet no existing datasets are publicly available for training, testing, and validation of machine learning models of the dynamics of high-explosive driven shocks through multiple materials. Shock propagation through materials is a computationally challenging problem because simulations must include material-specific equations of state (EOS) along with descriptions of other physical processes such as plastic deformation, phase change, damage processes, fluid instabilities, and multi-material interactions. Shocks are typically initiated by high-velocity impacts or explosive loading. The latter case necessitates the addition of models of reactive materials to represent high-explosive (HE) detonation. Here, to address the lack of an expansive dataset for multi-material shock propagation in the AI/ML community, we present the High-Explosives and Affected Targets (HEAT) Dataset. HEAT is a physics-rich collection of two-dimensional, cylindrically symmetric, simulations generated using an Eulerian, multi-material, shock-propagation code developed at Los Alamos National Laboratory. The dataset includes two partitions: (1) the expanding shock-cylinder (CYL) simulations, Figs. 1, and (2) the Perturbed Layered Interface (PLI) simulations, Fig. 2. Entries in both partitions consist of time series of arrays of thermodynamic fields (pressure, density, and temperature), kinematic fields (position and velocity), and additional fields that depend on thermodynamic and/or kinematic fields (e.g., material stress). Materials in the CYL partition include solids (aluminium, copper, depleted uranium, stainless steel, tantalum, and a generic polymer), a liquid (water), gases (air, nitrogen), and a generic detonating material (high explosive, HE). The PLI partition spans a highly varying geometry but consists of fixed materials across entries: Copper, aluminium, stainless steel, generic polymer, and generic HE. HEAT captures critical phenomena such as momentum transfer, shock propagation, plastic deformation, and thermal effects, making HEAT a valuable benchmark for development of AI/ML emulation of multi-material shock propagation.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Microstructure and mechanical properties of NiCoCrAlYTa alloy processed by press and sintering route

Nickel-based superalloys such as NiCoCrAlY are widely used in high-temperature applications, such as gas turbine components in the energy and aerospace industries, due to their strength, high elastic modulus, and high-temperature oxidation resistance. However, the processing of these alloys is complex and costly, and the alloys are currently used as a bond coat in thermal barrier coatings. In this work, the effect of cold press and sintering processing parameters on the microstructure and mechanical properties of NiCoCrAlY alloy were studied using the powder metallurgy route as a new way to obtain NiCoCrAlYTa samples from a gas atomized prealloyed powder feedstock. High mechanical strength and adequate densification up to 98% were achieved. The most suitable compaction pressure and sintering temperature were determined for NiCoCrAlYTa alloy through microstructure characterization. Scanning electron microscopy (SEM), transmission electron microscopy (TEM), X-ray diffraction (XRD), and energy dispersive spectroscopy microanalysis (EDS) were performed to confirm the expected γ-Ni matrix and β-NiAl phase distribution. Additionally, the results demonstrated the unexpected presence of carbides and Ni–Y-rich zones in the microstructure due to the powder metallurgy processing parameters used. Thus, microhardness, nanoindentation and uniaxial compression tests were conducted to correlate the microstructure of the alloy samples with their mechanical properties under the different studied conditions. The results show that the compaction pressure did not significantly affect the mechanical properties of the alloy samples. In this work, the compaction pressures of 400, 700 and 1000 MPa were used. The sintering temperature of 1200 °C for NiCoCrAlYTa alloy was preferred; above this temperature, the improvement in mechanical properties is not significant due to grain coarsening, whereas a lower temperature produces a decrease in mechanical properties due to high porosity and poor solid-state diffusion. - Graphical abstract: Display Omitted - Highlights: • We made NiCoCrAlYTa alloy by a conventional powder metallurgy route. • High densification and adequate strength were observed. • The presence of unexpected carbides found along γ/γ and γ/β grain boundaries was detected. • The effect of cold press and sintering processing parameters on the microstructure and mechanical properties were studied.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Ionization-driven competitive (recovery) process in pre-damaged KTaO 3 : A brief review

The nuclear (S n ) and electronic (S e ) energy dissipation processes have been considered to be independent and largely uncorrelated, influencing our understanding of ion–solid interaction and damage processes in the last decades. Recently, however, it has become more generally accepted that S n and S e are coupled as they interact both in time and space. To decouple these processes, separating these effects in experiments using sequential dual-beam irradiations have become accepted as the logical path to advance the understanding of complex interactions between S e and pre-existing defects that may be created from displacement events. This experimental approach has been recently applied to studies of KTaO 3 to reveal new insights into this critical research topic. Here, we offer a forward-looking and comprehensive perspective on the fundamental coupling between Se and pre-existing defects in KTaO 3 . The origins behind the competitive two-stage phase transition process leading to damage healing are revealed and discussed. Furthermore, the evidence resulting from synergistic effects is also included for comparison. Additionally, our findings are rationalized using both Se and the ion velocity as key parameters. We highlight how the inelastic thermal spike (i-TS) calculations provide insights into the nature of this coupled process and further confirm that the ion velocity effect governs annealing kinetics. This work emphasizes that through the introduction of a small amount of local disorder in materials, MeV ion irradiation (i.e., not extreme S e ) may also be one additional option in subsequent material modification and functionalization.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2019

Listening to temperature: Ultrasonic non-destructive identification of material phase and temperature

In the chemical transport field, such as petro-chemicals or food processing, there is a need to quantify the spatially varying temperature and phase state of the material within a cylindrical vessel, such as a pipeline, using non-invasive techniques. Using ultrasonic signals, which vary in time-of-flight, intensity, and wave characteristics based on the temperature and phase of a material, an automated technique is presented which can provide a non-axisymmetric map of the phase and temperature inside a cylindrical vessel within a single plane using exclusively information from the through-transmission wave and the external temperature profile. This research demonstrates the approach using an amorphous wax, due to its stable nature and ability to be reheated many times without changing the properties of the wax. Due to its amorphous nature, the wax transitions from a solid to a low-viscosity fluid over a range of temperatures. This behavior is similar to that of a thermoplastic and a slurry experiencing curing. As the spatial temperature within a container of wax increases the time of flight for an ultrasonic signal will change. Finally, results presented indicate the ability of the investigated technique to map the temperature and phase change of the wax based solely on the ultrasonic signals and knowledge of the external temperature on the outer edge of the vessel.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Universal and interpretable classification of atomistic structural transitions via unsupervised graph learning

Materials processing often occurs under extreme dynamic conditions leading to a multitude of unique structural environments. These structural environments generally occur at high temperatures and/or high pressures, often under non-equilibrium conditions, which results in drastic changes in the material's structure over time. Computational techniques, such as molecular dynamics simulations, can probe the atomic regime under these extreme conditions. However, characterizing the resulting diverse atomistic structures as a material undergoes extreme changes in its structure has proved challenging due to the inherently non-linear relationship between structures as large-scale changes occur. Here, we introduce SODAS++, a universal graph neural network framework, that can accurately and intuitively quantify the atomistic structural evolution corresponding to the transition between any two arbitrary phases. We showcase SODAS++ for both solid–solid and solid–liquid transitions for systems of increasing geometric and chemical complexity, such as colloidal systems, elemental Al, rutile and amorphous TiO 2 , and the non-stoichiometric ternary alloy Ag 26 Au 5 Cu 19 . Finally, we show that SODAS++ can accurately quantify all transitions in a physically interpretable manner, showcasing the power of unsupervised graph neural network encodings for capturing the complex and non-linear pathway, a material's structure takes as it evolves.

36 MATERIALS SCIENCE↗
DOE OSTI2017

A New Superalloy Enabling Heavy Duty Gas Turbine Wheels for Improved Combined Cycle Efficiency

The drive to increase combined cycle turbine efficiency from 62% to 65% for the next-generation advanced cycle requires a new heavy duty gas turbine wheel material capable of operating at 1200°F and above. Current wheel materials are limited by the stability of their major strengthening phase (gamma double prime), which coarsens at temperatures approaching 1200°F, resulting in a substantial reduction in strength. More advanced gamma prime superalloys, such as those used in jet engine turbine disks, are also not suitable due to size constraints; the gamma prime phase overages during the slow cooling rates inherent in processing thick-section turbine wheels. The current program addresses this need by screening two new alloy design concepts. The first concept exploits a gamma prime/gamma double prime coprecipitation reaction. Through manipulation of alloy chemistry, coprecipitation is controlled such that gamma double prime is used only to slow the growth of gamma prime during slow cooling, preventing over-aging, and allowing for subsequent heat treatment to maximize strength. In parallel, phase field modeling provides fundamental understanding of the coprecipitation reaction. The second concept uses oxide dispersion strengthening to improve on two existing alloys that exhibit excellent hold time fatigue crack growth resistance, but have insufficient strength to be considered for gas turbine wheels. Mechanical milling forces the dissolution of starting oxide powders into a metal matrix allowing for solid state precipitation of new, nanometer scale oxides that are effective at dispersion strengthening.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Oligonucleotide–Peptide Complexes: Phase Control by Hybridization

When oppositely charged polymers are mixed, counterion release drives phase separation; understanding this process is a key unsolved problem in polymer science and biophysical chemistry, particularly for nucleic acids, polyanions whose biological functions are intimately related to their high charge density. In the cell, complexation by basic proteins condenses DNA into chromatin, and membraneless organelles formed by liquid-liquid phase separation of RNA and proteins perform vital functions and have been linked to disease. Electrostatic interactions are also the primary method used for assembly of nanoparticles to deliver therapeutic nucleic acids into cells. This paper describes complexation experiments with oligonucleotides and cationic peptides spanning a wide range of polymer lengths, concentrations, and structures, including RNA and methylphosphonate backbones. We find that the phase of the complexes is controlled by the hybridization state of the nucleic acid, with double-stranded nucleic acids forming solid precipitates while single-stranded oligonucleotides form liquid coacervates, apparently due to their lower charge density. Adding salt "melts" precipitates into coacervates, and oligonucleotides in coacervates remain competent for sequence-specific hybridization and phase change, suggesting the possibility of environmentally responsive complexes and nanoparticles for therapeutic or sensing applications.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Intrinsic Kinetic Limitations in Substituted Lithium-Layered Transition-Metal Oxide Electrodes

Substituted Li-layered transition-metal oxide (LTMO) electrodes such as Li x Ni y Mn z Co 1-y-z O 2 (NMC) and Li x Ni y Co 1-y-z Al z O 2 (NCA) show reduced first cycle Coulombic efficiency (90-87% under standard cycling conditions) in comparison with the archetypal Li x CoO 2 (LCO; similar to 98% efficiency). Focusing on Li x Ni 0.8 Co 0.15 Al 0.0.5 O 2 as a model compound, we use operando synchrotron X-ray diffraction (XRD) and nuclear magnetic resonance (NMR) spectroscopy to demonstrate that the apparent first-cycle capacity loss is a kinetic effect linked to limited Li mobility at x > 0.88, with near full capacity recovered during a potentiostatic hold following the galvanostatic charge- discharge cycle. This kinetic capacity loss, unlike many capacity losses in LTMOs, is independent of the cutoff voltage during delithiation and it is a reversible process. The kinetic limitation manifests not only as the kinetic capacity loss during discharge but as a subtle bimodal compositional distribution early in charge and, also, a dramatic increase of the charge-discharge voltage hysteresis at x > 0.88. 7 Li NMR measurements indicate that the kinetic limitation reflects limited Li transport at x > 0.86. Electrochemical measurements on a wider range of LTMOs including Li x (Ni,Fe) y Co 1-y O 2 suggest that 5% substitution is sufficient to induce the kinetic limitation and that the effect is not limited to Ni substitution. In this paper, we outline how, in addition to a reduction in the number of Li vacancies and shrinkage of the Li-layer size, the intrinsic charge storage mechanism (two-phase vs solid-solution) and localization of charge give rise to additional kinetic barriers in NCA and nonmetallic LTMOs in general.

25 ENERGY STORAGE↗
DOE OSTI2019

Washing Study with SRS Tank 26 Samples FTF-26-19-12 and -13

A recent analysis of Tank 26, one of the feed tanks for the Defense Waste Processing Facility (DWPF) Sludge Batch 10 (SB10), determined a higher than anticipated sulfur concentration in the supernatant and a significant amount of insoluble sulfur, which could negatively impact the DWPF glass waste form. Savannah River Remediation Engineering (SRR-E) requested that the Savannah River National Laboratory (SRNL) perform a washing study with Tank 26 material to determine amount of sulfur removed during washing tests. SRNL decanted supernate from a sample of Tank 26 until it was at 12 wt% insoluble solids. Subsequently, SRNL performed washing experiments from the 8 M sodium initial concentration to targeted endpoints of 4 M, 2 M and 1 M sodium concentration (assuming no sodium dissolution). Results show that over 80% of the sulfur was removed and nearly all the sulfur was in the aqueous phase at the end of washing, demonstrating effective removal of sulfur during washing. Additional washing is likely to decrease the sulfur concentration further since most of the sulfur was in the aqueous phase.

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

Sensitivity Analysis of Passive Heat Removal Capability of FHR Based on Efficient Surrogate Model and GenFlow

Code Scaling, Applicability and Uncertainty Evaluation Methodology (CSAU) is used for quantifying reactor safety margins and works as an alternative method for licensing nuclear power plant. In the framework of CSAU, sensitivity and uncertainty analysis (SA and UA) should be performed. However, for large-scale complicated thermal hydraulics analysis simulated by code (e.g. RELAP5, CFD and subchannel analysis, the sensitivity and uncertainty analysis is really time-consuming. Furthermore, sometimes it is not feasible to perform SA and UA. Specifically, the computation time for Monte Carlo sampling or advanced LHS sampling can be neglected, but the computation time for thermal hydraulics code makes up main part of time during SA and UA process. In order to accelerate the speed of SA and UA, thermal hydraulics code can be improved based on advanced mathematic algorithm or using parallel method. However, the development for new mathematic method needs long time and strict verification and validation process is needed for a new code, which usually takes a couple of years or even longer time to have an approved code that can be used in nuclear industry. An alternative way to improve the speed of SA and UA is using surrogate model. The surrogate model is derived from the input as well as output data of the original code, assuming the code as a black box. The most common method is using response surface method (RSM) as a surrogate for the code, the input parameters are then sampled from their assumed distribution and the corresponding value of the response surface function is calculated. However, a couple of input parameters need hundreds or even thousands of original code calculations. The large number of runs is an obvious disadvantage of this method. Besides, the second disadvantage is an appropriate response surface function must be selected (e.g. quadratic, cubic, quartic, with or without cross product terms, or using a non-polynomial form) to avoid the overfit and underfit problem. This process is time consuming and expensive. Polynomial chaos expansion method is a reasonably fast and attractive alternative, stochastic model. The chaos expansion provides an efficient high-order method of including non-linear effects in stochastic analysis. Usually, the information about the model parameters and their probability distribution is limited and the dependence between them is not known. However, if arbitrary polynomial chaos is used, instead of assuming probability distribution for input parameters which may introduces additional subjectivity into the analysis, the available information can directly and most purely be used in stochastic analysis based on arbitrary data distribution. Thus, it is not necessary to know the exact probability density functions to perform SA and UA based on arbitrary polynomial chaos (aPC). The aPC has been applied for uncertainty quantification in many fields (e.g. in solid mechanics, fluid flows, thermal sciences), and become widely used in nuclear industry recently. Mk1 PB-FHR is a small modular fluoride-salt-cooled, high-temperature reactors (FHRs) that is a concept design by University of California, Berkeley (UCB). It has inherently safe features like natural-circulation-driven systems (e.g. direct reactor auxiliary cooling system (DRACS)) to passively remove decay heat from the reactor core during design basis and beyond design. It is necessary to perform SA and UA, since the licensing process of this new kind of reactor is under way and there are many design parameters that have not been fixed. Current nuclear commercial codes, such as RELAP5, have mainly been developed for light water reactors, which require the use of comprehensive two-phase flow models. This capability is not required to simulate single-phase flow phenomena in FHRs, whose baseline coolant, flibe, remains liquid up to 1430 deg. C at atmospheric pressure. The FHR advanced natural circulation analysis (FANCY) code has been developed specifically for FHR technology modeling and validation work has been performed by using CIET data in UCB. The code has been renamed General Flow (GenFlow) because it has been further developed to have the capability to model complicated pipework system based on object-oriented concept for user friendly purpose. Besides, it can be used to simulate both the force circulation as well as natural circulation. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗