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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

U.S. Indirect and Direct Potable Water Reuse Systems (2020)

Collection of proposed, operating, demonstration, and pilot study potable reuse systems across the U.S. as of 2020. Information includes project name, location, augmentation type, capacity, year operational, treatment train, and source water type. References are included in this submission. As potable reuse facilities undergo expansions or upgrades, treatment trains and capacities are subject to change. Operational status may also change. Treatment trains listed are reported to the detail that the source provides. Type and doses of chemical post-treatment or chlorination is often not specified. Please see README section in spreadsheet for definitions of acronyms used.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2021

Scaling-up up-flow microbial electrolysis cells with a compact electrode configuration for continuous hydrogen production

Maintaining high current densities is a key challenge in scaling-up microbial electrolysis cell (MEC) reactors. In this study, a novel 10 L MEC reactor with a total electrode surface area > 1 m 2 was designed and evaluated to maximize the current density and H 2 recovery. Performances of the reactor suggest that the longitudinal structure with parallel vertical orientation of the electrodes encouraged high fluid mixing and the sheet metal electrode frames provided distributed electrical connection. Results also demonstrated that the electrode pairs located next to reactor walls decreased current density, as did separating the electrodes with separators. High volumetric H 2 production rate of 5.9 L/L/d was achieved at a volumetric current density of 970 A/m 3 (34 A/m 2 ). Furthermore, the observed current densities of the large reactor were accurately predicted based on the internal resistance analysis of small scale MECs (0.15 L), demonstrating the scalability of the single chamber MEC design.

08 HYDROGEN↗
DOE OSTI2020

Nuclear reactor support and seismic restraint with core retention cooling features

A nuclear island includes a nuclear reactor, a lateral seismic restraint, and a reactor core retention cooling system. The lateral seismic restraint includes a vertically oriented pin attached to one of the bottom of the lower vessel head and the floor underneath the nuclear reactor, and a mating pin socket is attached to the other of the bottom of the lower vessel head and the floor. The reactor core retention cooling system includes one or more baffles, optionally thermally insulating material, disposed alongside the exterior surface of a lower portion of the reactor pressure vessel including at least the lower vessel head. A plenum is defined between the one or more baffles and the exterior surface of a lower portion of the reactor pressure vessel. The one or more baffles may define a lower plenum inlet surrounding the lateral seismic restraint.

Edwards, Tyler A.↗
DOE OSTI2026

Kinetics Modeling and Reactor Design Study of Glucose-to-Terpenes Cell-Free Conversion

Cell-free systems offer many advantages over traditional biological conversion by eliminating biological growth constraints. It also offers easy manipulation and finetuning of the reaction conditions for each individual enzyme. The conversion of cellulosic glucose to Limonene, a terpene, is a promising pathway for producing fuels and chemicals. Recent advances in developing cell-free systems focuses on bench scale optimization of terpene yield and to demonstrate its feasibility towards commercialization [1,2]. There is significant knowledge gap regarding reaction kinetics of these cell-free systems to further study how it will perform at larger scale. We present here, our studies on reaction kinetics and reactor design implications of cell-free glucose to Limonene conversion to facilitate the further development and commercialization of this process. We developed a novel kinetic model based on the metabolic-network structure of the cell-free system with multi-substrate reversible Michaelis-Menten rate law. To estimate kinetic parameters for this system of rate equations, we employed Bayesian optimization to perform global search with the assistance of gaussian processes to balance exploration and exploitation. The model parameters estimated showed good results compared with experimental data. The estimated parameters were used to perform sensitivity analysis. We found that Hexokinase is one of the most critical enzymes that affect the conversion of the glucose. We also observed that abundance of co-factors is also critical to the conversion of glucose to limonene. We investigated packed bed reactors with enzymes immobilized on the surface of particles to convert glucose stream into Limonene for larger scale production. The reactor design such as particle size, enzyme loading, and flow rate are found to be critical for improving yields. [1] Dudley, Q.M., Nash, C.J. and Jewett, M.C., 2019. Synthetic Biology, 4(1), p.ysz003. [2] Korman, T.P., Opgenorth, P.H. and Bowie, J.U., 2017. Nature communications, 8(1), p.15526.

09 BIOMASS FUELS↗
DOE OSTI2023

The effect of interfacial phenomena on gas solubility measurements in molten salts

The behavior of fission gases in molten fuel salt reactors governs activity transport from the reactor and can also affect the performance of the reactor itself. The gas solubility can be described thermodynamically by Henry’s law. However, the coupling of the condensed and gas phases depends on the interfacial area, which is difficult to measure or even to estimate. Surfaces of materials in the reactor will include disperse phases in the salt and porosity within the structural materials, covering a range of compositions and sizes. These attributes can affect measurements of fundamental properties such as gas solubility. Methods to obtain gas solubility, surface tension, interfacial energies, and bubble gas transport are reviewed. Recent data from manometric experiments are interpreted based on xenon sorption onto salt-wetted quartz.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

From thermal catalysis to plasma catalysis: a review of surface processes and their characterizations

The use of atmospheric pressure plasma to enhance catalytic chemical reactions involves complex surface processes induced by the interactions of plasma-generated fluxes with catalyst surfaces. Industrial implementation of plasma catalysis necessitates optimizing the design and realization of plasma catalytic reactors that enable chemical reactions that are superior to conventional thermal catalysis approaches. This requires the fundamental understanding of essential plasma-surface interaction mechanisms of plasma catalysis from the aspect of experimental investigation and theoretical analysis or computational modeling. In addition, experimental results are essential to validate the relative theoretical models and hypotheses of plasma catalysis that was rarely understood so far, compared to conventional thermal catalysis. This overview focuses on two important application areas, nitrogen fixation and methane reforming, and presents a comparison of important aspects of the state of knowledge of these applications when performed using either plasma-catalysis or conventional thermal catalysis. We discuss the potential advantage of plasma catalysis over thermal catalysis from the aspects of plasma induced synergistic effect and in situ catalyst regeneration. In-situ/operando surface characterization of catalysts in plasma catalytic reactors is a significant challenge since the high pressure of realistic plasma catalysis systems preclude the application of many standard surface characterization techniques that operate in a low-pressure environment. Here, we present a review of the status of experimental approaches to probe gas-surface interaction mechanisms of plasma catalysis, including an appraisal of demonstrated approaches for integrating surface diagnostic tools into plasma catalytic reactors.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Computational Modeling of Graphite Degradation due to Molten Salt Infiltration and Wear

Molten-salt reactors (MSRs) represent a promising next-generation reactor design, with graphite serving as a moderator and/or reflector in several designs. However, due to limited experimental data and operational experience, a technical understanding of the structural integrity of graphite in molten salt environments remains incomplete. This report presents a modeling-based evaluation of graphite degradation in MSR environments, focusing on the effects of salt infiltration in fuel salt-based designs and surface wear in pebble bed reactor designs. The objective of this study is to enhance understanding of the structural integrity challenges posed by these degradation mechanisms and to provide a framework for assessing graphite behavior in MSRs. The first part of the report investigates the phenomenon of molten salt infiltration into graphite. This infiltration occurs when molten salt permeates the interconnected pore structure of the graphite moderator, driven by factors such as pressure differentials and the physical properties of both the salt and graphite. The infiltration process is influenced by characteristics of the pore structure, viscosity of the molten salt, and the interfacial energies between the graphite, salt, and the atmosphere within the graphite pore. Utilizing a coupled multiphysics modeling approach with Grizzly software, the study evaluates the stress induced by internal heat sources due to infiltration, which can lead to structural concerns. This evaluation is crucial for understanding how infiltration affects the mechanical integrity of graphite components in MSRs. The study considers the Molten-Salt Reactor Experiment (MSRE) graphite stringer geometry due to the availability of relevant data. Through detailed finite element analysis, the study examines stress distributions at varying infiltration percentages, revealing that stress levels increase with higher amounts of infiltration. Rare-event simulations, using the parallel subset simulation (PSS) framework, further quantify the failure probabilities under input uncertainties, with a user-specified failure metric. The PSS framework also identifies critical input parameters that significantly affect the stress values, including infiltration amount, thermal conductivity, and power density. Additionally, considering realistic reactor scenarios, the analysis was performed to account for the combined effects of radiation and infiltration, and modeling strategies on how to analyze new reactor designs or new graphite grades are discussed. The second part of the report focuses on wear mechanisms in pebble bed-based MSRs. As graphite fuel pebbles interact with the graphite reflector block, wear can result in material loss and the formation of surface defects, which may act as stress concentrators. A similar multiphysics modeling framework is employed to assess the impact of wear on the structural integrity of graphite components. This study considers a generic fluoride-cooled high-temperature reactor (gFHR) design due to the availability of comprehensive data. Worst-case scenario dimensions of the reflector blocks were analyzed under thermal and radiation conditions. Subsequently, wear in the form of idealized pits and grooves is modeled on the inner surface of the graphite block, with the maximum stress from previous simulations. The simulations show that groove-type defects are more detrimental than pits, leading to higher stress concentrations. Considering worst-case simulation scenarios and experimental wear rates, it was determined that the formation of a surface defect critical enough to affect the stress may not be possible in a gFHR design. Overall, the findings of this research contribute to the development of robust modeling tools for predicting graphite behavior under various operational conditions in MSRs.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Heat transfer systems for nuclear reactor cores, and related systems

A system for transferring heat from a nuclear reactor comprises a nuclear reactor comprising a nuclear fuel and a reactor vessel surrounding the nuclear reactor and a heat transfer system surrounding the nuclear reactor. The heat transfer system comprises an inner wall surrounding the nuclear reactor vessel, first fins coupled to an outer surface of inner wall, an outer wall between the inner wall and a surrounding environment, and second fins coupled to an inner surface of the outer wall and extending in a volume between the outer surface of the inner wall and the inner surface of the outer wall, the outer surface of the inner wall and the first fins configured to transfer heat from the nuclear reactor core to the second fins and the inner surface of the outer wall by thermal radiation. The heat transfer system may be directly coupled to the nuclear reactor vessel, or may be coupled to an external reflector surrounding the nuclear reactor vessel. Related heat transfer systems and systems for selectively removing heat from a nuclear reactor are disclosed.

Ougouag, Abderrafi Mohammed El-Amine↗
DOE OSTI2021

Conceptual design of HFIR irradiation experiment for material compatibility study on liquid Sn divertor

Liquid Sn is one of the promising coolants for liquid surface divertor concept of fusion reactors. However, the compatibility between liquid Sn and structural materials is an important issue that has to be addressed, because liquid Sn is extremely corrosive to steels at high temperatures. The corrosion may be mitigated when a protective Al2O 3 layer is formed on the surface of alumina forming steels. However, the effect of neutron irradiation on the integrity of protective layer is not made clear so far. Japan and US joint research project “FRONTIER” started in 2019 to investigate the material compatibility under neutron irradiation. The purpose of the present study is to develop the conceptual design of the irradiation test capsule which enables material compatibility tests for the alumina forming steels - liquid metal systems under neutron irradiation in the High Flux Isotope Reactor at Oak Ridge National Laboratory, TN, USA. The three dimensional drawing of capsule structure was then developed. The validity of the material selections for the capsule design was investigated by means of corrosion tests of SiC, Si3N4, Ti, and Mo in liquid Sn at 773 K for 262 hr.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Review and Summary of Oxide Thickness Data for Aluminum-Clad Spent Nuclear Fuel

The U.S. Department of Energy (DOE) owns a large inventory of aluminum-clad spent nuclear fuel (ASNF) in interim storage pending ultimate disposition, with more being generated by currently operating research reactors. Dry storage in sealed DOE Standard Canisters is being investigated as an approach for long-term interim storage and/or disposition in a repository for ASNF. A primary challenge for ASNF storage is the presence of aluminum (oxy)hydroxide layers formed on the cladding surfaces during water exposure in the reactor and in wet storage, which forms a reservoir of chemisorbed water not readily removed at low (<100°C) drying temperatures. Free, physisorbed, and chemisorbed water are all susceptible to radiolytic breakdown under irradiation and can release hydrogen gas. Identifying the likely range of (oxy)hydroxide loadings on ASNF that may be placed in dry storage will help to ensure that the impact of the (oxy)hydroxide is adequately accounted for while avoiding over conservatism and enable mitigation strategies to be implemented where needed. The current report summarizes information on (oxy)hydroxide thicknesses and characteristics from the literature and from recent measurements taken in the present research campaign. In general, corrosion studies have indicated that the corrosion and oxide buildup on aluminum are affected by numerous conditions, including pH, temperature and heat flux, coolant flowrates, irradiation (in-reactor vs. unirradiated tests), duration of water exposure, and the amount of oxide already on the surface. Some of these factors are interrelated (e.g., the local temperature, heat flux, and coolant flowrate). Observations of the impact of irradiation (in-reactor versus ex-reactor measurements) on corrosion and oxide thickness are mixed, but multiple studies indicate that there is a significant difference between in-reactor and ex-reactor corrosion kinetics, even when other operating conditions such as pH, flowrate, heat flux, etc., simulate those in a reactor.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Treatment of brackish water reverse osmosis brine using only solar energy

Post-treatment of brine produced by reverse osmosis (RO) is a great challenge as it often requires high energy input and works under extreme operating conditions. In this study, brine from a RO plant in El Paso, TX USA was successfully treated using a pilot-scale nanophotonics enhanced solar membrane distillation (NESMD) system. The novel NESMD reactor has a nanophotonic membrane surface area of 0.2 m 2 and an internal heat recovery system to recover the latent heat released during vapor condensation. By utilizing a sweeping gas operational mode under real solar irradiation (585–827 W m -2 ), the NESMD realized successful desalination of RO brine with the membrane flux reaching 0.45–0.65 kg m -2 h -1 and total dissolved solids (TDS) removal greater than 99.5% without an external heat condenser. The decrease in the feed flow rate to the evaporation channel of the NESMD system led to an increase in the gained output ratio (GOR) from 0.35 to 0.62. We report to the best of our knowledge, this is the largest photothermal reactor utilized for the desalination of real RO brine under practical solar irradiation. Compared with conventional brine treatment processes that require high temperature or pressure, the NESMD desalinates RO brine at near-ambient temperature and pressure with free solar energy, providing a promising approach for water desalination, and RO brine post treatment.

42 ENGINEERING↗
DOE OSTI2023

Development of HELIOS/BIPR/PARCS/MCNP6 Computation Route for WWER RPV Neutron Fluence Analysis and Validation Against Ex-Vessel Detector Measurement Data

Here, a computational route was developed for precise calculation of fast neutron fluence on a WWER-type reactor pressure vessel (RPV). The method is based on the transfer of neutronics data from HELIOS-2 lattice calculations and nodal diffusion neutronics data (power, density, and temperature) from BIPR7.1 and PARCS 3.36/PATHS core calculations into a three-dimensional (pinwise axially distributed) fixed neutron source for modeling of transport of fast neutrons from the reactor core to the outer surface of the RPV using MCNP6.2. Validation of the proposed computational method was carried out based on comparative analysis of MCNP6.2-predicted and neutron dosimetry–measured reaction rates [ 54 Fe(n,p) 54 Мn, 93 Nb(n,n') 93 mNb, and 58 Ni(n,р) 58 Со] on the outer surface of the Armenian Nuclear Power Plant (ANPP) Unit 2 RPV. Validation revealed that the MCNP6.2-predicted fast neutron fluence results are very sensitive to the ENDF-B neutron data. Particularly, MCNP6.2 with ENDF/B-VIII.0 significantly underpredicts (20% to 30%) fast neutron fluence while using ENDF/B-VII.1 data overpredicts it. Adding revised beta-released evaluations of 54 Fe, 56 Fe, 57 Fe, and 16 O from the International Nuclear Data Evaluation Network (INDEN) to ENDF/B-VIII.0 allows one to obtain reasonable agreement with measurement results for all types of measured reaction rates.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

GaAs growth rates of 528 μm/h using dynamic-hydride vapor phase epitaxy with a nitrogen carrier gas

Herein we demonstrate record GaAs growth rates approaching 530 μm/h using nitrogen carrier gas and 400 μm/h using hydrogen carrier gas in a dynamic-hydride vapor phase epitaxy reactor. We measured root mean square surface roughness below 1 nm using a 1 μm × 1 μm atomic force microscopy scan for GaAs growth rates up to 483 μm/h using a nitrogen carrier gas and 400 μm/h using a hydrogen carrier gas. We performed computational fluid dynamics modeling to study the effect of the carrier gas choice on the thermal profile within the reactor and how that influences the degree of AsH 3 decomposition. The modeling suggests that the lower thermal conductivity of the nitrogen carrier gas minimizes the amount of AsH 3 that thermally decomposes before reaching the wafer surface and the heavier atomic mass decreases the likelihood that AsH 3 will reach the heated reactor walls, leading to a growth rate enhancement relative to the hydrogen carrier case in a hydride-enhanced growth regime.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Best Practices for Shielding Analyses of Activated Metals and Spent Resins from Reactor Operation

This report investigated best practices for performing shielding evaluations of Type B waste packages, as defined in 10 CFR Part 71 regulations on packaging and transportation of radioactive material, or packages for which the contents are not defined before loading and may include a broad range of nuclides, geometries, and non-fuel materials. The following non-fuel waste streams were analyzed: Activated metals from decommissioned commercial power reactors, including Type 304 stainless steel, reactor vessel steel, and Inconel, Control blades from boiling water reactors, Neutron-activated corrosion products on surfaces of activated metals, and Spent resins from power plant operations. Measured elemental compositions, including major constituents and impurities, for steel and Inconel samples from commercial power reactors were used in activation calculations to determine radionuclide inventories in activated metals. For a simplified cask model, 60 Co contribution to the total external package dose rate at 30 days after shutdown varied from approximately 60% to 95%, depending on the activated metal, initial cobalt impurity concentration in the metal, and the thickness of the overpack gamma shield. Its maximum contribution to the total external package dose rate of approximately 100% was reached within the time interval of 2 to 5 years after shutdown and was maintained for up to 45 to 60 years after shutdown, depending on material, initial cobalt impurity concentration, and shield thickness. Thereafter, the 60 Co contribution to external package dose rate decreased with increasing decay time. Cobalt-60 is primarily produced by neutron reactions with the cobalt impurity in steel and Inconel. Other important radionuclides in activated metals contributing to package external dose rate are radionuclides with relatively short decay times, including 51 Cr, 59 Fe, 58 Co, and 54 Mn. These radionuclides may be represented as an equivalent 60 Co activity/source because 60 Co gamma ray emissions are bounding in terms of source strength and energy to other important radionuclides identified in the analyzed activated metals. Approaches for modeling the neutron-activated corrosion products that may be attached to activated reactor components were analyzed in this report. It was demonstrated that a surface source is more conservative than a uniform volumetric source for the treatment of neutron-activated corrosion products with respect to external package dose rates. An analysis of the maximum radionuclide loadings reported on spent resins identified the radionuclides 137 Cs, 60 Co, 134 Cs, 65 Zn, and 58 Co as the primary contributors to external package dose rate. For a resin cooled for 3.08 years, the external package dose rate was entirely produced by the reported 137 Cs and 60 Co inventory. The neutron sources from actinides found on spent resins or activated metals produced negligible dose rates and may be ignored in dose rate analyses. Effects of idealized waste material, source geometry, and spatial material/source distributions on external package dose rates were determined based on dose rate results for a simplified cask model under normal conditions of transport. Type 304 stainless steel, zirconium, and aluminum with adjusted mass densities based on a maximum content weight were analyzed for material modeling effects on external package dose rate. These materials produced identical external package dose rates within the statistical uncertainties of the dose rate estimates. Among four different source geometry configurations with homogeneous material of different mass densities, uniform volumetric source distribution, and the same source strength, the geometry configuration with lowest mass density (i.e., minimum self-shielding effect among the four cases) was most conservative. Spatial source distributions that better represent localized peak 60 Co activity values were more conservative than a uniform volumetric source distribution, assuming the same weight and total source strength per package. The increase in external dose rate caused by localized source peaks can be as much as the ratio between source peak activity density to average activity density, depending on the location of the activated metal with peak activity density. Therefore, the shielding analysis may be simplified if localized peak activities and the average activity per package can be measured/determined and documented at the time of cask loading. For simplicity, external package dose rates may be determined based on average source activity and a uniform volumetric source distribution. The dose rate results from that calculation model multiplied by the ratio of peak activity density to average activity density will produce maximum dose rate values for conservative estimates.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

Mechanical and chemical properties of PVD and cold spray Cr-coatings on Zircaloy-4

In this paper, accident-tolerant fuel (ATF) cladding materials aim to improve fuel reliability and safety during accident scenarios in water-cooled reactors. These ATF cladding should also perform comparable or better than the current zirconium alloy cladding under reactor normal operating conditions. Surface-modified Zircaloy-4 was produced by depositing a protective coating of chromium by two different coating techniques, Physical Vapor Deposition (PVD) and Cold Spray (CS). The coating thickness, structure, composition, and mechanical properties of the coated Zircaloy were assessed with advanced materials characterization techniques. Results showed a strengthening effect of the Cr-coating, along with ~83% higher hardness compared to that of the Zircaloy-4 substrate. Surface topography and surface chemistry of the Cr-coated Zircaloy-4 were assessed with contact profilometry, atomic force microscopy, contact angle goniometry, and X-ray photoelectron spectroscopy. Deposited Cr-coating significantly improved surface wettability compared to the substrate Zircaloy-4. The formation of surface oxides on the coatings by prolonged exposure to ambient air showed a further increase in the hydrophobic behavior. Surface parameters and surface chemistry after flow boiling critical heat flux tests, conducted at atmospheric pressure, evidenced a slight increase in surface roughness with notable changes in wettability associated with the formation of surface oxides.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Integrated Capture and Conversion of CO 2 to Methanol (ICCCM) Process Technology - CRADA 449 (Final Report)

The goal of this project is to develop a prototype system that integrates the capture and catalytic hydrogenation of CO 2 into methanol in the same solvent. Ultimately, this integrated approach could provide a technology with projected reductions to capital and operating costs by at least 20% relative to a benchmark methanol synthesis via gas-phase CO 2 hydrogenation. There were five primary objectives for the project: 1. Optimize the selections of both the catalysts and the CO 2 capture solvents to achieve high conversion (>80%) and high selectivity (>90%) toward methanol in the targeted processing ranges (100-180°C, 1-60 bar). 2. Design a reactor system that provides a fixed catalyst surface area and high-efficiency heat exchange to assure compact modular processing. 3. Build and test a reactor system and demonstrate in a bench scale continuous flow system, and use the operating data to refine the comparison to existing conversion technologies. 4. Refine techno economic (TEA) and Tech-to-Market (TTM) analyses using the experimental data obtained from the bench-scale system. 5. Use the experimental data and TEA/TTM projections to develop a conceptual design for a pre-commercial system that targets a specific market opportunity.

09 BIOMASS FUELS↗
DOE OSTI2025

A monolithic antineutrino detector for non-intrusive reactor monitoring

Recent advances in organic detection media have found applications in reactor antineutrino physics. One example is the Precision Oscillation and Spectrum Experiment (PROSPECT), which leveraged pulse-shape sensitivity to enable a successful surface deployment at the High Flux Isotope Reactor (HFIR), achieving a signal to background of 4:1. PROSPECT utilized almost 4 tonnes of 6 Li-doped pulse-shape sensitive liquid scintillator in a two-dimensional segmented array. It used a combination of pulse-shape sensitivity and position sensitivity via segmentation to reduce the most prominent form of correlated background for surface detectors — cosmogenic fast neutrons. These new liquids may enable detector designs that bring additional tools for reducing backgrounds while reducing engineering complexity. In this paper, we present an investigation into a detector design that exploits properties of these liquids by maximizing spectral and pulse-shape sensitivity via highly efficient photon detection. The detector utilizes photomultiplier tubes (PMTs) placed at the top and bottom of a right cylinder, with highly reflective white walls. This design sacrifices some position sensitivity for maximal photon efficiency. In conclusion, the design choice has consequences for the identification of the background and antineutrino sensitivity, which we examine.

Pulse shape↗
DOE OSTI2020

A Multiple Filter Based Neural Network Approach to the Extrapolation of Adsorption Energies on Metal Surfaces for Catalysis Applications

Computational catalyst discovery involves the development of microkinetic reactor models based on estimated parameters determined from density functional theory (DFT). For complex surface chemistries, the number of reaction intermediates can be very large, and the cost of calculating the adsorption energies by DFT for all surface intermediates even for one active site model can become prohibitive. In this paper, we have identified appropriate descriptors and machine learning models that can be used to predict a significant part of these adsorption energies given data on the rest of them. Furthermore, our investigations also included the case when the species data used to train the predictive model are of different size relative to the species the model tries to predict—this is an extrapolation in the data space which is typically difficult with regular machine learning models. Due to the relative size of the available data sets, we have attempted to extrapolate from the larger species to the smaller ones in the current work. Here, we have developed a neural network based predictive model that combines an established additive atomic contribution based model with the concepts of a convolutional neural network that, when extrapolating, achieves a statistically significant improvement over the previous models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗