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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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IMPACT-ing Exploration Spaceflight Risk Prediction and Medical System Design

Human exploration spaceflight missions to the Moon and Mars present unprecedented challenges for in-mission medical care. Compared with the ISS, the greater distance from Earth will mean increased mission durations, communication delays, limited to no resupply opportunities, and significant limitations on the evacuation of ill or injured crew. Spacecraft mass, volume, and power will be curtailed while higher demands will be placed on the crew’s knowledge, skills, and abilities. In this higher risk environment, it is important to: a) quantitatively estimate human system risk attributable to medical conditions, a process known as Probabilistic Risk Analysis, and b) use these estimates to inform medical system design. IMPACT (Informing Mission Planning via Analysis of Complex Tradespaces) is a PRA and medical trade space analysis tool developed by NASA to advance exploration mission medical system design. IMPACT improves upon and will soon replace NASA’s existing tool, the Integrated Medical Model, with: a novel evidence base baselined to exploration environments; an expanded list of 120 medical conditions; a significant increase in the number of medical resources that can be utilized and in the flexibility of their use; and the modelling of time lost performing mission-specific tasks due to medical conditions. IMPACT provides evidence-based, mission-specific PRA estimates of in-flight medical risk and an initial list of clinical capabilities and medical resources/hardware to be considered. In addition, sophisticated trade space capabilities estimate how human system risk varies with changes to the mission architecture or medical capability set (e.g., if the system mass constraint decreases by 10% or ultrasound is removed). This panel will provide an overview of IMPACT, its intended use cases, and future development plans. The panel will be the first public presentation of IMPACT results, including medical risk estimates for extended duration Artemis missions, the medical conditions most influencing medical risk metrics, and the clinical capabilities that have the largest effect on medical risk.

Ben Easter↗
DOE OSTI2022

Multiscale Electricity Modeling for Evaluating Carbon Capture and Sequestration Technologies (MEME-CCS)

This effort employs and adapts a rigorous multiscale electricity modeling platform at the National Renewable Energy Laboratory (NREL) to evaluate carbon capture and sequestration (CCS) and negative emissions technologies (NET) from the ARPA-E FLECCS program. NREL's modeling platform includes the Regional Energy Deployment System (ReEDS) electric sector capacity expansion model, which projects future electricity generation mixes at sub-state-level resolution that are downscaled to the unit-level to enable hourly, zonal or nodal electricity production cost modeling in the PLEXOS model. The ReEDS-PLEXOS modeling suite is well-established for examining electric sector futures with high renewable energy penetrations, energy storage, electrification, and distributed generation. The key advancement proposed herein utilizes collaboration with CCS experts at the University of Wyoming (U.WY) and the FLECCS technology development teams to create innovative methods for representing CCS and NET in the ReEDS and PLEXOS models. Expanded technology options and new operational parameterizations are integrated into these models to allow an unprecedented combination of scope and resolution for exploring the future of CCS and NET. The resulting capabilities permit wide-ranging scenario analysis to assess CCS and NET deployment under alternative scenarios of CO2 prices and competitiveness of flexible CCS and NET technologies. We demonstrate sample deployment and operational outcomes to show how these models are being used to assess the future potential for FLECCS technologies and their impacts on the U.S. electricity system. These products will help an emerging CCS/NET industry in the United States by providing economics-driven guidance to technology developers while informing policy and investment decisions in the public and private sectors.

capacity expansion↗
DOE OSTI2013

Effect of Feeding Rate on the Cold Cap Configuration in a Laboratory-Scale Melter - 13362

High-level-waste melter feed is converted into glass in a joule-heated melter, where it forms a floating layer of reacting feed, called the cold cap. After the glass-forming phase becomes connected, evolving gases produce bubbles that form a foam layer under the feed. The bubbles coalesce into cavities, from which most of the gases are released around the edges of the cold cap while gases also escape through small shafts in the reacting feed. The foam layer insulates the cold cap from the heat transferred from the molten glass below. The cold cap behavior was investigated in a laboratory-scale assembly with a fused silica crucible. A high-alumina waste simulant was fed into the crucible and the feed charging rate was varied from 3 to 7 mL min{sup -1}. After a fixed amount of time (35 min), feed charging was stopped and the crucible was removed from the furnace and quenched on a copper block to preserve the structure of the cold cap during cooling. During the rapid quenching, thermal cracking of the glass and cold cap allowed it to be broken up into sections for analysis. The effect of the charging rate on the height, area and volume of the cold cap was determined. The size of the bubbles collected in the foam layer under the feed increased as the cold cap expanded and the relationship between these bubbles and temperature will be determined for input into a mathematical model. (authors)

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

Toward Molecule-Specific Geochemistry of Heavy Ends: Application to the Upstream Oil Industry

Detailed molecular analysis of the composition of petroleum is typically performed on only the light (volatile) fraction, using analyses involving gas chromatography (GC). Heavier (nonvolatile) components such as kerogen, bitumen, and asphaltenes, which are relevant to conventional reservoirs and particularly to unconventional gas shale and tight oil formations, are not amenable to analysis by GC and instead are typically studied by more phenomenological techniques. This report describes a suite of analytical techniques that can provide sufficient average molecular information on the heavy ends (defined as the nonvolatile fraction) to be useful for a variety of industrial applications, expanding the discipline of molecule-specific geochemistry into the non-GC amenable fractions of petroleum materials. Heavy ends are composed of the elements C, H, N, S, and O, and the bonding environments of each can be measured by various solid state spectroscopies: nuclear magnetic resonance (NMR) and infrared (IR) spectroscopies for C, H, and O; X-ray absorption near-edge structure (XANES) spectroscopy for S and N. Additionally, advances in mass spectrometry, including techniques such as laser desorption laser ionization mass spectrometry (L2MS), can be used to measure the molecular weight and dominant molecular architecture of asphaltenes. Moreover, higher-order structures can be measured: samples of kerogen with representative pore geometry can be prepared, and those pore systems are analyzed with techniques such as X-ray diffraction and neutron scattering. Colloidal structures of asphaltenes can be measured with a variety of techniques, which reveal a hierarchical aggregation structure. These analyses provide sufficient structural data to enable structure–property and structure–function relationships to be determined, which can be applied to the characterization of conventional and unconventional resources. In gas shale and tight oil formations, which contain abundant inorganic minerals as well as kerogen, diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) is used for simultaneous analysis of mineralogy, kerogen content, and maturity, typically performed at the wellsite. In conventional reservoirs, spatial variations in the asphaltene concentration measured by downhole fluid analysis logging tools are being interpreted with a recently developed equation of state to address upstream issues such as reservoir connectivity, tar mat formation, and fault block migration. Furthermore, as more heavy end analyses are developed, further scientific knowledge and industrial applications of heavy end geochemistry are anticipated.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1974

A source flow characteristic technique for the analysis of scramjet exhaust flow field

The factors which influence the design and selection of a nozzle for a hypersonic scramjet are described. A two dimensional second-order characteristic procedure capable of analyzing the aerodynamic performance of typical nozzle configurations is presented. Equations of motion governing the two dimensional, axisymmetric, or axially expanding inviscid flow of a gas mixture, with frozen chemistry, are provided. Diagrams of the flow conditions for various configurations are included.

Delguidice, P.↗
DOE OSTI2023

Influence of the irradiated pulmonary microenvironment on macrophage and T cell dynamics

The lung is sensitive to radiation, which increases the risk of normal tissue toxicity following radiation therapy. Adverse outcomes include pneumonitis and pulmonary fibrosis, which are thought to result from dysregulated intercellular communication within the pulmonary microenvironment. Macrophage accumulation in the lung following radiation exposure is implicated in these pathogenic outcomes. Here we investigate the role of the microenvironment in macrophage and T cell dynamics. Materials and methods C57Bl/6 mice received 6Gyx5 x-ray irradiation to the right lung. Macrophage and T cell dynamics were investigated in ipsilateral right lungs, contralateral left lungs and compared to those from non-irradiated control subjects at 4-26wk post exposure. Lungs were evaluated by flow cytometry, histology and proteomics. Results In uni-lung irradiated subjects, focal regions of macrophage accumulation were noted in both lungs by 8wk, however fibrotic lesions were observed only in ipsilateral lungs by 26wk. Both infiltrating and alveolar macrophages populations transiently expanded in both lungs, however a transitional CD11b+ alveolar macrophage population persisted only in ipsilateral lungs and expressed lower CD206. Concurrently, arginase-1+ macrophages were noted within areas of macrophage accumulation in ipsilateral but not contralateral lungs at 8 and 26wk post exposure, while CD206+ macrophages were absent from these accumulations. While CD8+ T cells were present in both lungs of irradiated subjects, T regulatory cells were only increased in ipsilateral lungs. Unbiased proteomics analysis of immune cells revealed a substantial number of differentially expressed proteins in ipsilateral lungs when compared to either contralateral or non-irradiated lungs, as well as between contralateral lungs from irradiated subjects and non-irradiated controls. Conclusions Pulmonary macrophage and T cell dynamics are impacted by the microenvironmental conditions that develop in the lung following radiation exposure, both locally and systemically. Our findings demonstrate that while macrophages and T cells infiltrate and expand in both lungs, they diverge phenotypically depending on their environment.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2019

Criticality Safety Aspects of Higher Fissile Gram Equivalent at the AMWTF - 19296

Operating since 2003, the Advanced Mixed Waste Treatment Facility (AMWTF) has used high-tech characterization equipment, robotics, and automated treatment processes to accomplish its mission. The facility was designed to treat contact handled waste up to 325 Fissile Gram Equivalent (FGE). As the lower fissile mass drums and boxes were treated and shipped for disposal, other high fissile mass containers needed to be treated and shipped. The facility's mission evolved to include treating containers with up to 3,000 FGE. The nuclear criticality safety group has worked diligently with operations to increase AMWTF's fissile mass limits. As operations change across the Department of Energy facility, the nuclear criticality safety groups must work with operations to meet the mission. How Fluor Idaho LLC is accomplishing this task with respect to criticality safety is the subject of this paper. The signature piece of equipment at AMWTF is the Supercompactor, a giant hydraulic ram capable of exerting 4 million pounds of force that can reduce a 55-gal drum to a 5-inch puck. By compacting waste, the Department of Energy can put more waste into the limited storage space of the Waste Isolation Pilot Plant. Compaction also reduces the number of trips required to transport waste to the Waste Isolation Pilot Plant. There are two box-lines with hydraulic manipulators, nondestructive assay systems for drums and boxes, along with real-time-radiography. The plant's operations are highly automated. As time passed, AMWTF was tasked to treat drums that were not treatable with current operations. Based on analysis and experience of the nuclear criticality safety personnel, we have changed the fissile limits while maintaining a critically safe environment for the facility. Credit was taken for form, geometry, and lack of moderation in the material being treated. As the need arose to process higher FGE containers, more controls were identified for the treatment process. Criticality safety evaluations were expanded to 1,000 FGE for operational flexibility. Those evaluations included the box-line, the hot maintenance cell, and conveyors. Later, criticality safety evaluations were written to allow tanks to be processed in a box-line, as well as the use of a port in the box-line. Criticality safety evaluations for the box-line, hot maintenance cell, and conveyor were expanded to 3,000 FGE. The criticality safety officer is onsite and actively involved in operations. By expanding the nuclear criticality safety operating parameters, the AMWTF will meet the 2008 Record of Decision in which the Department of Energy directed 8,700 cubic meters of waste to be treated at the facility. (author)

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

Observation and analysis of emergent coherent structures in a high-energy-density shock-driven planar mixing layer experiment

Coherent emergent structures have been observed in a high-energy-density supersonic mixing layer experiment. A millimeter-scale shock tube uses lasers to drive Mbar shocks into the tube volume. The shocks are driven into initially solid foam (60 mg/cm 3 ) hemicylinders separated by an Al or Ti metal tracer strip; the components are vaporized by the drive. Before the experiment disassembles, the shocks cross at the tube center, creating a very fast (ΔU > 200 km/s) shear-unstable zone. After several nanoseconds, an expanding mixing layer is measured, and after 10+ ns we observe the appearance of streamwise-periodic, spanwise-aligned rollers associated with the primary Kelvin-Helmholtz instability of mixing layers. We additionally image roller pairing and spanwise-periodic streamwise-aligned filaments associated with secondary instabilities. New closures are derived to connect length scales of these structures to estimates of fluctuating velocity data otherwise unobtainable in the high-energy-density environment. Finally, this analysis indicates shear-induced specific turbulent energies 10 3 – 10 4 times higher than the nearest conventional experiments. Because of difficulties in continuously driving systems under these conditions and the harshness of the experimental environment limiting the usable diagnostics, clear evidence of these developing structures has never before been observed in this regime.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Analysis and Design for Sustainable Circularity of Barrier Films Used in Sheet Molding Composites Production

Sheet molding composites (SMC) are thermoset based molding compounds with a global market size of USD 2.1 billion in 2020. SMC is usually processed with multilayer barrier/carrier films to prevent emissions from volatile organic compounds (VOC). The plastic barriers are separated from SMC after the curing process and discarded. To illustrate the high consumption volume of SMC barrier/carrier films, Kohler Co., a company which uses SMC in their bath and showering product lines, alone generates over 1M lb/year of SMC barrier/carrier film waste. Therefore, high amount of SMC barrier/carrier film plastic waste creates a great opportunity for reusing, recycling, or valorization at its end of life. This can be achieved through transition from a linear to a circular supply chain design. However, this transition will not be feasible without overcoming the technical and economic barriers. This project aims to tackle this by making the film circular. Different end of life alternatives will be evaluated experimentally. The reusability of the film will be studied through applying different mechanical and solvent cleaning techniques. The operability concerns regarding the utilization of the cleaned film for long run operations will be addressed by thermally stitching the film. Pelletizing of the cleaned film will also be investigated as a viable technique for recycling or downcycling of the film as molded products. In addition to technical barriers, designing a sustainable circular supply chain for SMC carrier film products requires uncovering the collaboration opportunities between suppliers and users at different stages of the value chain to expand its use to other products. These opportunities will be investigated by finding companies willing to buy or treat the plastic film waste. Finally, the economic viability and environmental impacts of these circular design alternatives will be evaluated through techno-economic assessment (TEA) and life cycle analysis (LCA). Techno-economic and life cycle inventory data for various pathways will also be made available as one of the main outcomes of this project. Preliminary LCA results indicate that the current SMC film supply chain (base case) emits 5.81 tonne CO2 eq. and consumes 104 GJ energy per tonne of SMC film. It is estimated that alternative circular pathways result in 14-20% less CO2 emissions and 34-44% reduction in embodied energy. This project will develop a tool to analyze the circularity and sustainability of hundreds of combinations of alternatives in different life cycle stages. Users of this tool will be able to choose the best combination among these alternatives with respect to the selected economic, environmental and circularity objectives.

circular economy↗
DOE OSTI2024

Multi-parametric analysis for mixed integer linear programming: An application to transmission upgrade and congestion management

Upgrading the capacity of existing transmission lines is essential for meeting the growing energy demands, facilitating the integration of renewable energy, and ensuring the security of the transmission system. This study focuses on the selection of lines whose capacities and by how much should be expanded from the perspective of the Independent System Operators (ISOs) to minimize the total system cost. We employ advanced multi-parametric programming and an enhanced branch-and-bound algorithm to address complex mixed-integer linear programming (MILP) problems, considering multi-period time constraints and physical limitations of generators and transmission lines. To characterize the various decisions in transmission expansion, we model the increased capacity of existing lines as parameters within a specified range. This study first relaxes the binary variables to continuous variables and applies the Lagrange method and Karush-Kuhn-Tucker (KKT) conditions to obtain optimal solutions and identify critical regions associated with active and inactive constraints. Moreover, we extend the traditional branch-and-bound (B&B) method by determining the problem’s upper and lower bounds at each node of the B&B decision tree, helping to manage computational challenges in large-scale MILP problems. Here, we compare the difference between the upper and lower bounds to obtain an approximate optimal solution within the decision-makers’ tolerable error range. In addition, the first derivative of the objective function on the parameters of each line is used to inform the selection of lines for easing congestion and maximizing social welfare. Finally, the capacity upgrades are selected by weighing the reductions in system costs against the expense of upgrading line capacities. The findings are supported by numerical simulations and provide transmission-line planners with decision-making guidance.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2023

Final Technical Report

Statement of the problem or situation that is being addressed in your application. The DOE and its national laboratories developed the Home Energy Score™ (HES) to encourage homeowners to improve their energy performance, lower costs and to share energy information through the MLS listing, appraisal, and financing channels. While the HES is an instrumental tool, it is currently underutilized and consists of technical, structural and sector barriers which need to be addressed in order to scale and many energy efficiency contractors are understandably overwhelmed by the added time and effort and lack of incentive to sell and deliver deep retrofit projects while simultaneously meeting the DOE HES program requirements; consequently, contractors may decide to forgo participation. Home Energy Rating System (HERS) Raters have the opportunity to play the critical Assessor role in producing a Home Energy Score (HES); this role has immense potential but currently is unfulfilled. Lastly, while utilities are interested in their customer base achieving greater energy efficiency, especially to help offset growing residential loads in states like California that are accelerating electrification, utilities do not have access to the market actors who are on the front line of influence to homeowners or review and approve their permits: HERS Raters, assessors, contractors and building departments. General statement of how this problem is being addressed: ConSol will integrate the Home Energy Score™ (HES) to its State of California, approved home energy rating services (HERS) platform (CHEERS) to develop a single tool for contractors nationwide to assess, record and install recommended cost, energy, and emissions saving measures to the 140 million single-family homes throughout the U.S. and 14 million homes in California (CHEERS+HES). The CHEERS high fidelity energy code permitting data will be integrated with HES for simple, accurate, easy-to-use home energy estimation and analysis and will directly gain access to the retrofit and renovations markets with the same upgraded platform. This innovative project will assist the utilities in supporting existing homes in their jurisdictions with HES and develop measures to improve energy efficiency and reduce emissions. How is this problem being addressed? What is the overall project approach? In effort to expand the Home Energy Score™ (HES) by increasing the use of aggregable home energy asset data, ConSol proposes to integrate the DOE HES via Application Programming Interface (API) to its State of California approved home energy rating services platform (CHEERS). Once the CHEERS platform and HES are integrated (CHEERS+HES), this enhanced platform will be instantly available and actively deployed via Phase 1 pilot to HERS Raters, assessors and contractors in California to market-test the solution, understand the rate of adoption and identify opportunities for improvement prior to scaling nationally. The CHEERS high fidelity energy code permitting data will be integrated with HES for simple, accurate, easy-to-use home energy estimation and analysis and will directly gain access to the retrofit and renovations markets with the same upgraded platform. This innovative project will assist the building industry and homeowners with an easy-to-use assessment if energy and carbon impacts of existing homes, and assist the utilities in supporting existing homes in their jurisdictions with HES to improve energy efficiency and reduce emissions. What is to be done in Phase I? During Phase I of this proposed project, ConSol will (1) design software architecture that links CHEERS to the Home Energy ScoreTM via API, (2) solicit partnership from one or more California utilities for a regional pilot, (3) test the new software with its HERS Raters and contractor network in the partnership utility jurisdiction, (4) launch a pilot version of the newly developed software with HERS Raters and contractors in the utility territory, and (5) explore California’s GoGreen energy efficiency homeowner lending program in parallel with the pilot. Commercial Applications and Other Benefits. Summarize the future applications or public benefits if the project is carried over into Phase II or Phase III and beyond. The CHEERS+HES commercialized product will be ready for national market scale following a successful Phase 1 performance. The CHEERS+HES adoption is estimated to reach a 5% adoption growth rate versus the 110,000 baseline, starting in Year 1 after Phase I completion, and continuing each year. As a direct benefit to the DOE, CHEERS will set a goal of 100,000 Home Energy Score assessments for existing home alterations within the first 10 years following Phase 1 performance. The technical benefits of this proposed project include the harmonized, automated, and seamless integration of the DOE HES into the widely used and market leading California energy registry, CHEERS. The social benefits include the aggregate energy, cost and GHG savings by allowing the broader public streamlined access to the CHEERS+HES measurement and the energy efficiency recommended measures that may result. Key Words: Home Energy ScoreTM (HES); Application Programming Interface (API); Home Energy Rating Services (HERS); HERS Raters; contractors; assessors; existing homes, energy asset data; cost, energy, and emissions saving measures; energy code (Title 24) compliance; document repository; utilities; pilot; newly developed software; energy efficiency; homeowner. Summary for Members of Congress: The DOE Home Energy Score™ (HES) is a tool to encourage homeowners to improve their energy performance, lower costs and share energy information but is underutilized and consists of barriers which need to be addressed in order to scale. In effort to expand the HES, CHEERS, Inc. will integrate the HES to its State of California, approved home energy rating services (HERS) platform (CHEERS) to develop a single tool for contractors nationwide to assess, record and install recommended cost, energy, and emissions saving measures to the 140 million single-family homes throughout the U.S. and 14 million homes in California.

Application Programming Interface (API)↗
DOE OSTI2017

Quantitative iTRAQ-based secretome analysis reveals species-specific and temporal shifts in carbon utilization strategies among manganese(II)-oxidizing Ascomycete fungi

Fungi generate a wide range of extracellular hydrolytic and oxidative enzymes and reactive metabolites, collectively known as the secretome, that synergistically drive plant litter decomposition in the environment. While secretome studies of model organisms have greatly expanded our knowledge of these enzymes, few have extended secretome characterization to environmental isolates or directly compared temporal patterns of enzyme utilization among diverse species. Thus, the mechanisms of carbon (C) degradation by many ubiquitous soil fungi remain poorly understood. Here we use a combination of iTRAQ proteomics and custom bioinformatic analyses to compare the protein composition of the secretomes of four manganese(II)-oxidizing Ascomycete fungi over a three-week time course. We demonstrate that although the fungi produce a similar suite of extracellular enzymes, they exhibit striking differences in the regulation of these enzymes among species and over time, revealing species-specific and temporal shifts in C utilization strategies as they degrade the same substrate. Specifically, our findings suggest that Paraconiothyrium sporulosum AP3s5-JAC2a and Alternaria alternata SRC1lrK2f employ sequential enzyme secretion patterns concomitant with decreasing resource availability, Stagonospora sp. SRC1lsM3a preferentially degrades proteinaceous substrate before switching to carbohydrates, and Pyrenochaeta sp. DS3sAY3a utilizes primarily peptidases to aggressively attack carbon sources in a concentrated burst. This work highlights the diversity of operative metabolic strategies among cellulose-degrading Ascomycetes and enhances our understanding of their role in C turnover in the environment.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2013

Modeling of non-equilibrium phenomena in expanding flows by means of a collisional-radiative model

The effects of non-equilibrium in a quasi-one-dimensional nozzle flow are investigated by means of a collisional-radiative model. The gas undergoing the expansion is an air plasma and consists of atoms, molecules, and free electrons. In the present analysis, the electronic excited states of atomic and molecular species are treated as separate pseudo-species. Rotational and vibrational energy modes are assumed to be populated according to Boltzmann distributions. The coupling between radiation and gas dynamics is accounted for, in simplified manner, by using escape factors. The flow governing equations for the steady quasi-one-dimensional flow are written in conservative form and discretized in space by means of a finite volume method. Steady-state solutions are obtained by using a fully implicit time integration scheme. The analysis of the evolution of the electronic distribution functions reveals a substantial over-population of the high-lying excited levels of atoms and molecules in correspondence of the nozzle exit. The influence of optical thickness is also studied. The results clearly demonstrate that the radiative transitions, within the optically thin approximation, drastically reduce the over-population of high-lying electronic levels.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Proposal of high efficiency solar cells with closely stacked InAs/In{sub 0.48}Ga{sub 0.52}P quantum dot superlattices: Analysis of polarized absorption characteristics via intermediate–band

We present a theoretical study of the electronic structures and polarized absorption properties of quantum dot superlattices (QDSLs) using wide–gap matrix material, InAs/In{sub 0.48}Ga{sub 0.52}P QDSLs, for realizing intermediate–band solar cells (IBSCs) with two–step photon–absorption. The plane–wave expanded Burt–Foreman operator ordered 8–band k·p theory is used for this calculation, where strain effect and piezoelectric effect are taken into account. We find that the absorption spectra of the second transitions of two–step photon–absorption can be shifted to higher energy region by using In{sub 0.48}Ga{sub 0.52}P, which is lattice–matched material to GaAs substrate, as a matrix material instead of GaAs. We also find that the transverse magnetic polarized absorption spectra in InAs/In{sub 0.48}Ga{sub 0.52}P QDSL with a separate IB from the rest of the conduction minibands can be shifted to higher energy region by decreasing the QD height. As a result, the second transitions of two–step photon–absorption by the sunlight occur efficiently. These results indicate that InAs/In{sub 0.48}Ga{sub 0.52}P QDSLs are suitable material combination of IBSCs toward the realization of ultrahigh efficiency solar cells.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Visual‐Analytics Bridge Complexity and Accessibility for Robust Urban Water Planning

Urban water resources planning is complicated by unprecedented uncertainty in supply and demand. Real‐world planning often simplifies the full range of uncertainty faced by a system into a limited set of deterministic scenarios to enhance accessibility for decision‐makers and the public. However, overlooking uncertainty can expose the system to failures. On the other end of the spectrum, academically developed tools for scenario analysis rigorously quantify the combined effects of multiple sources of uncertainty, but the practical application of these models is limited by the challenges of information visualization and communication of results. In short, municipal water supply planners lack access to planning frameworks that effectively integrate a rigorous treatment of uncertainty with accessible, user‐friendly visual and interactive tools to enhance user accessibility. In this work, we fill this gap by proposing Visual‐Robust Decision Making, and demonstrate an application for the city of Santa Barbara (SB), CA. Santa Barbara faces multiple uncertainties from pending state and federal regulations to changing hydrology and water demand. The city seeks to increase its water portfolio robustness by expanding its seawater desalination plant, but must decide how much capacity to add. We introduce computational tools that assess uncertainty across nine uncertain drivers identified with the help of water planners in SB. To allow public participation in the desalination expansion decision, we develop interactive visual‐analytics to aid decision‐makers and stakeholders in navigating complex scenario analysis outcomes. Our results quantify the tradeoffs between increased capacity and system robustness and aim to enhance participation and uncertainty characterization of urban water planning efforts.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2025

Hydride Migration within RhH 2 Ag 19 Superatom: A Combined Neutron Diffraction and DFT Analysis

Abstract An investigation combining neutron diffraction and DFT allows determining the most likely hydride migration pathway within the icosahedral metal framework of [RhH 2 Ag 19 {S 2 P(O n Pr) 2 } 12 ] (RhH 2 Ag 19 ). Starting from the experimentally derived solid‐state structures, a computational analysis is able to reveal an energetically favorable migration pathway with a maximum energy barrier of 4.2 kcal mol −1 . The two hydrides migrate simultaneously within the Rh@Ag 12 icosahedral core, traversing several positional isomers. This study expands the understanding of hydride dynamics in nanoclusters and provides critical insights into the structural flexibility of the superatom framework. These findings have significant implications for hydrogen storage, catalysis, and the design of advanced hydride‐containing materials.

Chemistry↗
DOE OSTI2019

Formation and Composition-Dependent Properties of Alloys of Cubic Halide Perovskites

Distinct shortcomings of individual halide perovskites for solar applications, such as restricted range of band gaps, propensity of $ABX_3$ to decompose into $AX + BX_2$, or oxidation of 2$ABX_3$ into $A_2BX_6$, have led to the need to consider alloys of individual perovskites such as [FA,Cs][Pb,Sn][Br,I] 3 . This proposition creates a nontrivial material selection problem associated with a six-component structure, spanning a continuum of three sets of compositions (one for each sublattice) and requiring control of phase separation or ordering in each alloyed subfield. Not surprisingly, material and structure choices were made thus far mostly via trial-and-error explorations among a large number of arrangements. In this work, we use ideas from solid-state theory of semiconductor alloys to analyze the behaviors of the canonical [FA,Cs][Pb,Sn]I 3 alloy system, where FA is formamidinium. Density functional calculations utilizing specially constructed supercells are used to calculate the composition dependence of band gaps, energy of decomposition, and alloy mixing enthalpies. A number of clear trends are observed for A-site alloys [Cs,FA]SnI 3 and [Cs,FA]PbI 3 , as well as for B-site alloys Cs[Sn,Pb]I 3 and FA[Sn,Pb]I 3 . To understand the physical reasons that control these trends, we decompose the alloy properties into distinct physical terms: (i) the energies associated with removing the octahedral deformations (tilting, rotations, B-site displacements) of the individual components, (ii) the energies for compressing the larger component and expanding the smaller one to the alloy volume V(x), (iii) the charge-transfer energies associated with placing the alloyed units onto a common lattice, and finally, (iv) structural relaxation of all bonds within the cells. This analysis clarifies the origin of the observed trends in band gaps, decomposition energies, and mixing enthalpies. Unlike a number of previous calculations, we find that the proper description of alloy physics requires that even the pure, nonalloyed, end-point compounds need to be allowed to develop local environment-dependent octahedral deformation that lowers significantly the total energy and raises their band gaps.

36 MATERIALS SCIENCE↗
DOE OSTI2016

New insights into the negative thermal expansion: Direct experimental evidence for the “guitar-string” effect in cubic ScF 3

The understanding of the negative thermal expansion (NTE) mechanism remains challenging but critical for the development of NTE materials. This study sheds light on NTE of ScF 3 , one of the most outstanding materials with NTE. The local dynamics of ScF 3 has been investigated by a combined analysis of synchrotron-based X-ray total scattering, ex-tended X-ray absorption fine structure and neutron powder diffraction. Very interestingly, we observe that i) the Sc-F nearest-neighbor distance strongly expands with increasing temperature while the Sc-Sc next-nearest-neighbor distance contracts, ii) the thermal ellipsoids of relative vibrations be-tween Sc-F nearest-neighbors are highly elongated in the direction perpendicular to the Sc-F bond, indicating that the Sc-F bond is much softer to bend than to stretch, and iii) there is mainly dynamically transverse motion of fluorine atoms, rather than static shifts. Here, these results are the direct experimental evidence for the NTE mechanism, in which the rigid unit is not necessary for the occurrence of NTE, and the key role is played by the transverse thermal vibrations of fluorine atoms through the “guitar-string” effect.

36 MATERIALS SCIENCE↗