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DOE OSTI2022

BETO 2021 Peer Review - 3.4.2.302 - Process Scale Up for Production Environments

This project supports the Department of Energy's Bioenergy Technology Office mission of transitioning bioenergy technologies to market by de-risking integration, developing scaling relations and modeling that de-risks scale up, and providing a feedback loop with lower TRL projects to understand process and technology fundamentals. Two objectives were pursued during this merit cycle. First, the Thermal and Catalytic Process Development Unit (TCPDU), a 0.5 ton/day pilot plant, was used to validate kinetic models developed by the Consortium for Computational Physics and Chemistry (CCPC). Validating the models accurately predict product yields and composition is a first step toward de-risking a common industry failure - taking too large of steps between scales. In addition, these models help with design and troubleshooting of new unit operations for the TCPDU. The second objective was to conduct the FY22 verification campaign around ex situ CFP. The primary challenge of this effort was the coordination of multiple national labs and projects. This was overcome by a dedicated leadership role and effective communication strategy between the projects. Currently the project is undergoing a pivot based on a stagegate decision to not conduct the verification campaign in the TCPDU and it is focused on closing out the CFP technology at a smaller scale by the end of the current fiscal year.

BIOMASS FUELS↗
DOE OSTI2025

AMMT-Regulatory Development Collaboration Scoping Project

This project was initiated by the Regulatory Development (RD) Program to identify potential collaborations in work scope between the Advanced Materials and Manufacturing Technologies (AMMT) Program and the Regulatory Development Program. During Fiscal Year 2025, RD Program staff met with members of the AMMT Program, including the national technical director and multiple technical area leads to discuss ongoing work and areas where regulatory interactions with the Nuclear Regulatory Commission (NRC) would increase the efficiency to get new materials and manufacturing technologies approved for industry use. RD staff would like to thank the AMMT staff for their participation in these interactions to identify areas of potential collaboration.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Next Generation System Analysis Model: Recently Added Features and Future Plans

To better enable informed decision-making regarding the back-end of the nuclear fuel cycle, the Integrated Waste Management System (IWMS) program within the U.S. Department of Energy, Office of Nuclear Energy (DOE-NE) has been sponsoring the development and application of system analysis tools capable of analyzing various system options for the management of spent nuclear fuel (SNF) and high-level radioactive waste (HLW).With these tools, IWMS architecture analyses are being conducted to support the future deployment of a comprehensive nuclear waste management system that considers all major back-end aspects of the nuclear fuel cycle (i.e., transportation, storage, and disposal). The Next Generation System Analysis Model (NGSAM) is an agent-based simulation software tool expressly designed to be capable of modeling features within various IWMS architectures. NGSAM imports data from Oak Ridge National Laboratory (ORNL)’s unified database (e.g., historic assembly information, thermal profiles for assembly heat, and at-reactor dry storage loadings) to ensure that each simulation initializes with a realistic representation of the state of commercial SNF in the U.S. Recent major enhancements implemented into NGSAM in the period since NGSAM was last presented at the WM2019 conference include: • Tracking of railroad escort car acquisition and buffer car acquisition • The addition of heavy haul truck (HHT) and barge routes for some sites, as well as support for user-defined inter-modal routes • Updates to the logic that checks the transportation cask thermal limit maps prior to package transport • An allocation method that predicts when reactor sites would pack assemblies from their spent fuel pools for dry storage, and prioritizes shipments directly from the pools of those reactor sites in the preceding periods (before the predicted loadings to dry storage), thus reducing the number of casks loaded into dry storage at reactor sites • The addition of “reactor site family” operational limits to restrict the number of loads of SNF taken from the pool and from dry storage at a given reactor site each year • Added support for multiple canister loading map options and packages with multiple compatible transportation overpacks • Updates to the handling of non-commercial SNF, including a new database that contains data to support the updates • Updates to allow analysis of hypothetical scenarios which include repackaging at reactor sites, e.g., for possible comparative analysis with other scenarios • Implementation of additional output reports, or modification of existing ones • The ability to generate and implement user edits via the NGSAM website • The ability to model loading SNF from pool storage at an interim storage facility (ISF) into dry storage at the ISF • The ability to model consolidating SNF from different existing storage containers at a DOE site into the same DOE standard canister • The ability to model transferring SNF casks from one transportation mode to another, e.g., from HHT to rail, referred to as transloading. These new features have improved NGSAM capabilities and users’ experience with the model. Preliminary NGSAM requirements for modeling advanced reactor fuels, reprocessing, treatment, and conditioning were considered, and this paper describes them at a high level. Other nuclear fuel cycle system analysis tools developed under sponsorship of DOE-NE, like the VISION code developed at Idaho National Laboratory, might be better suited for initial high-level analysis of those technologies and advanced fuel cycles. As technologies are developed and system concepts evolve, NGSAM could provide value by providing more detailed modeling of transport, storage, and disposal of spent fuel and wastes from advanced reactors and advanced fuel cycles at the fuel element and waste container level.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

High-resolution X-ray structure of Gln143Asn manganese superoxide dismutase captures multiple hydrogen peroxide-binding sites

Human mitochondrial manganese superoxide dismutase (MnSOD) converts superoxide into hydrogen peroxide and molecular oxygen, serving as a key defence against oxidative damage. Despite extensive studies, the full structural characterization of H 2 O 2 -binding sites in MnSOD remains largely unexplored. Previous H 2 O 2 -soaked MnSOD structures have identified two distinct H 2 O 2 -binding sites: one directly ligated to the catalytic manganese (LIG position) and another at the active-site gateway (PEO position) between the second-shell residues Tyr34 and His30. In this study, a kinetically impaired Gln143Asn MnSOD variant is used to trap and explore additional H 2 O 2 -binding sites beyond the second-shell solvent gate. In the wild-type enzyme, Gln143 mediates proton transfers with the manganese-bound solvent (WAT1) to drive redox cycling of the metal, which is necessary for effective superoxide dismutation. Substitution with Asn stalls catalysis because the increased distance from WAT1 disrupts critical proton-coupled electron-transfer (PCET) events, and the redox cycling of the active-site metal is impaired. This, in turn, stalls the electrostatic cycling of positive charge on the enzyme surface and enhances the likelihood of trapping transient H 2 O 2 -bound states in this variant. The results reveal several H 2 O 2 molecules leading up to the active site, in addition to the canonical LIG and PEO positions.

Dasgupta, Medhanjali [University of Nebraska Medic↗
NASA NTRS2000

High-Resolution Multiple Sulfur Isotope Studies of Martian Meteorites

Sensitive, high resolution measurements of S-32, S-31, and S-34 in individual pyrite grains in martian meteorite ALH84001 by an in situ ion microprobe multi-collection technique reveal mass-independent anomalies in Delta.S-33 (Delta.S-33 = delta.S-33 - 0.516delta.S-34) in addition to the lowest 634S found in an extraterrestrial material. Low delta.S-34 values in two pyrite grains intimately associated with carbonate in ALH84001 can be explained by the sensitivity of sulfur to fractionations in the geologic environment. Anomalies in Delta.S-33 recorded in ALH84001 pyrites probably formed by gas-phase reactions in the early martian atmosphere (>4 Ga). The discovery of clearly resolvable Delta-S33 anomalies in 2 of 12 ALH84001 pyrites analyzed in their petrographic context in thin section, is considered strong evidence for crust-atmosphere exchange and the global cycling of volatile sulfur species on early Mars. These results corroborate previous measurements by Farquhar and co-workers who used a different technique that measures that bulk Delta.S-33 values of martian meteorites. These independent techniques, and their results, suggest that sulfur affected by mass-independent fractionation is common on Mars.

Mojzsis, S. J.↗
DOE OSTI2024

Why Perovskite Thermal Stress is Unaffected by Thin Contact Layers

Metal halide perovskite photovoltaics have emerged as a high efficiency, low-cost alternative that can potentially rival or enhance conventional silicon technology. Despite exceptional initial power conversion efficiencies, achieving compliance with international standards and widespread adoption requires further enhancements to their operational stability. Notably, addressing mechanical strain and stress in brittle perovskites has emerged as a pivotal approach to mitigate chemical degradation and improve reliability during thermal cycling. Here, in this study, a popularized strain engineering strategy is investigated in which a high coefficient of thermal expansion (CTE) hole transport layer (i.e., PDCBT) is cast onto inorganic perovskite (CsPbI 2 Br) at 100 °C. Contrary to previously published results, the X-ray diffraction (XRD):Sin 2 ψ and substrate curvature measurement techniques show that the hole transport layer has no discernible impact on perovskite strain. The accuracy of the XRD:Sin 2 ψ method for measuring strain is highlighted in contrast to an analysis based on shifts of single XRD peaks which can be influenced by multiple artifacts. The findings in this study are in accordance with mechanics theory: thin layers are unable to induce significant strain changes in perovskite thin films as the force they apply is negligible compared to that applied by a thick and stiff substrate.

14 SOLAR ENERGY↗
DOE OSTI2022

Gasification of Coal and Biomass: The Route to Net-Negative-Carbon Power and Hydrogen

One promising process that is a candidate for meeting the goals of the US Department of Energy’s 21st Century Power Plant initiative is to gasify a mixture of coal and biomass to yield a syngas, which can have CO2 removed and then be used to produce hydrogen as well as an off-gas that can be used to flexibly produce power. This concept would overall be carbon net-negative and readily meet the 21st Century Power Plant initiative targets of smaller scale MW generation, high ramp rates and turndown, feedstock flexibility, and high efficiency—at a reasonable cost. Moreover, adding the large-scale production of “ultra-green” hydrogen yields a system tailored for the coming hydrogen economy, providing long-term energy storage and an attractive co-product for sale. The objective of the work being led by the Electric Power Research Institute, Inc. (EPRI), with support by Bechtel Corporation (Bechtel), Gas Technology Institute (GTI), Hamilton Mauer International, Inc. (HMI), Nebraska Public Power District (NPPD), NexantECA, Inc. (Nexant), and Wärtsilä, is to perform a front-end design and engineering (FEED) study on an oxygen-blown gasification system coupled with water-gas shift, pre-combustion CO2 capture, and pressure-swing adsorption working off a coal/biomass mix to yield high-purity hydrogen and a fuel off-gas that can generate power. Several designs are being considered that will be capable of producing 50 MW net from a flexible generator, over 8500 kg/hr of hydrogen, and net-negative CO2 emissions, at an efficiency of 50% net HHV. The plant would be hosted at an NPPD site, where opportunities for enhanced oil recovery and sequestration have been investigated and the need for low-carbon power and hydrogen is imminent. The principal biomass to be used is corn stover—prevalent in Nebraska where the plant will be located—mixed with Powder River Basin (PRB) coal, necessitating a gasifier that can use this feedstock and be flexible to allow other types. Waste plastics will also be reviewed for use. Two oxygen-blown gasifiers have been identified as candidates that have done testing with biomass including corn stover: the GTI gasifier—a high-pressure, fluidized-bed type—and HMI’s, a lower pressure moving-bed type. Both have relative advantages that are being investigated in the Phase I design study, with a resultant down select of one system for which the FEED will be performed in Phase II. The technical tasks for the proposed project are: • Design Development: Completion of design activities necessary to provide inputs for the FEED study. Multiple design cases will be assessed with the selection of the optimal one for the FEED. • Investment Case Preparation: Development of the draft investment case for the proposed process with business cases performed for the proposed host site and two other locations. • Host Site Selection: Evaluation of the two potential host sites within NPPD’s portfolio to select the preferred candidate based on technical, economic, and environmental considerations. • Environmental Information Volume (EIV) Development: Completion of the EIV for the host site. • FEED Study: Completion of a FEED study based on the design selected in Phase I. A Greenhouse Gas Life Cycle Analysis will also be performed for the process. • Update Investment Case: Finalization of the investment case based on findings from the FEED. The advantages of the proposed project are significant. Having an engaged U.S. power utility willing to provide a host site that will produce energy from coal plus a deep and experienced team is critical; the process meets all the goals of DOE’s 21st Century Power Plant initiative at an estimated total plant cost of ~$880M and a production cost of hydrogen of ~$2/kg-H2 while producing net-negative carbon power. If developed, this process has real commercial potential in the United States—supported by EPRI’s initial review of the considerable interest from selected U.S. utilities—and elsewhere around the globe. The process has fewer environmental hurdles compared to other concepts, lowering regulatory and protest risks—providing a pathway to preserving the viability of a critical indigenous energy source by transforming its use to match a changing world. This presentation will outline the motivation for the effort, summarize project plans, work completed to date, results of the Design Development task, and detailed work scope for the remainder of the project.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2023

Gasification of Coal and Biomass: The Route to Net-Negative-Carbon Power and Hydrogen

One promising process that is a candidate for meeting the goals of the US Department of Energy’s 21st Century Power Plant initiative is to gasify a mixture of coal and biomass to yield a syngas, which can have CO2 removed and then be used to produce hydrogen as well as an off-gas that can be used to flexibly produce power. This concept would overall be carbon net-negative and readily meet the 21st Century Power Plant initiative targets of smaller scale MW generation, high ramp rates and turndown, feedstock flexibility, and high efficiency—at a reasonable cost. Moreover, adding the large-scale production of “ultra-green” hydrogen yields a system tailored for the coming hydrogen economy, providing long-term energy storage and an attractive co-product for sale. The objective of the work being led by the Electric Power Research Institute, Inc. (EPRI), with support by Bechtel Corporation (Bechtel), Gas Technology Institute (GTI), Hamilton Mauer International, Inc. (HMI), Nebraska Public Power District (NPPD), NexantECA, Inc. (Nexant), and Wärtsilä, is to perform a front-end design and engineering (FEED) study on an oxygen-blown gasification system coupled with water-gas shift, pre-combustion CO2 capture, and pressure-swing adsorption working off a coal/biomass mix to yield high-purity hydrogen and a fuel off-gas that can generate power. Several designs are being considered that will be capable of producing 50 MW net from a flexible generator, over 8500 kg/hr of hydrogen, and net-negative CO2 emissions, at an efficiency of 50% net HHV. The plant would be hosted at an NPPD site, where opportunities for enhanced oil recovery and sequestration have been investigated and the need for low-carbon power and hydrogen is imminent. The principal biomass to be used is corn stover—prevalent in Nebraska where the plant will be located—mixed with Powder River Basin (PRB) coal, necessitating a gasifier that can use this feedstock and be flexible to allow other types. Waste plastics will also be reviewed for use. Two oxygen-blown gasifiers have been identified as candidates that have done testing with biomass including corn stover: the GTI gasifier—a high-pressure, fluidized-bed type—and HMI’s, a lower pressure moving-bed type. Both have relative advantages that were investigated in the Phase I design study, with a resultant down select of one system for which the FEED will be performed in Phase II. The technical tasks for the project are: • Design Development: Completion of design activities necessary to provide inputs for the FEED study. Multiple design cases will be assessed with the selection of the optimal one for the FEED. • Investment Case Preparation: Development of the draft investment case for the proposed process with business cases performed for the proposed host site and two other locations. • Host Site Selection: Evaluation of the two potential host sites within NPPD’s portfolio to select the preferred candidate based on technical, economic, and environmental considerations. • Environmental Information Volume (EIV) Development: Completion of the EIV for the host site. • FEED Study: Completion of a FEED study based on the design selected in Phase I. A Greenhouse Gas Life Cycle Analysis will also be performed for the process. • Update Investment Case: Finalization of the investment case based on findings from the FEED. The advantages of the proposed project are significant. Having an engaged U.S. power utility willing to provide a host site that will produce energy from coal plus a deep and experienced team is critical; the process meets all the goals of DOE’s 21st Century Power Plant initiative at an estimated total plant cost of ~$880M and a production cost of hydrogen of ~$2/kg-H2 while producing net-negative carbon power. If developed, this process has real commercial potential in the United States—supported by EPRI’s initial review of the considerable interest from selected U.S. utilities—and elsewhere around the globe. The process has fewer environmental hurdles compared to other concepts, lowering regulatory and protest risks—providing a pathway to preserving the viability of a critical indigenous energy source by transforming its use to match a changing world. This presentation outlines the motivation for the effort, summarizes project plans, work completed to date, results of the Phase I effort and, and detailed work scope for the remainder of the project in the Phase II FEED effort.

01 COAL, LIGNITE, AND PEAT↗
NASA NTRS2014

Decadal-Scale Responses in Middle and Upper Stratospheric Ozone From SAGE II Version 7 Data

Stratospheric Aerosol and Gas Experiment (SAGE II) version 7 (v7) ozone profiles are analyzed for their decadal-scale responses in the middle and upper stratosphere for 1991 and 1992-2005 and compared with those from its previous version 6.2 (v6.2). Multiple linear regression (MLR) analysis is applied to time series of its ozone number density vs. altitude data for a range of latitudes and altitudes. The MLR models that are fit to the time series data include a periodic 11 yr term, and it is in-phase with that of the 11 yr, solar UV (Ultraviolet)-flux throughout most of the latitude/ altitude domain of the middle and upper stratosphere. Several regions that have a response that is not quite in-phase are interpreted as being affected by decadal-scale, dynamical forcings. The maximum minus minimum, solar cycle (SClike) responses for the ozone at the low latitudes are similar from the two SAGE II data versions and vary from about 5 to 2.5% from 35 to 50 km, although they are resolved better with v7. SAGE II v7 ozone is also analyzed for 1984-1998, in order to mitigate effects of end-point anomalies that bias its ozone in 1991 and the analyzed results for 1991-2005 or following the Pinatubo eruption. Its SC-like ozone response in the upper stratosphere is of the order of 4%for 1984-1998 vs. 2.5 to 3%for 1991-2005. The SAGE II v7 results are also recompared with the responses in ozone from the Halogen Occultation Experiment (HALOE) that are in terms of mixing ratio vs. pressure for 1991-2005 and then for late 1992- 2005 to avoid any effects following Pinatubo. Shapes of their respective response profiles agree very well for 1992-2005. The associated linear trends of the ozone are not as negative in 1992-2005 as in 1984-1998, in accord with a leveling off of the effects of reactive chlorine on ozone. It is concluded that the SAGE II v7 ozone yields SC-like ozone responses and trends that are of better quality than those from v6.2.

Remsberg, E. E.↗
NASA NTRS2015

Identification and Evaluation of Integration and Cross Cutting Issues Across HRP Risks

The HRP Integrated Research Plan contains the research plans for the 32 risks requiring research to characterize and mitigate. These risks to human health and performance in spaceflight are identified by evidence and each one focuses on a single aspect of human physiology or performance. They are further categorized by aspects of the spaceflight environment, such as altered gravity or space radiation, that that play a major role in their likelihood and consequence. From its inception the "integrate" in the Research Plan has denoted the integrated nature of risks to human health and performance, the connectedness of physiological systems within the human body regardless of the spaceflight environment, and the integrated response of the human body to the spaceflight environment. Common characteristics of the spaceflight environment include altered gravity, atmospheres and light/dark cycles, space radiation, isolation, noise, and periods of high or low workload. Long term exposure to this unique environment produces a suite of physiological effects such as stress; vision, neurocognitive and anthropometric changes; circadian misalignment; fluid shifts, deconditioning; immune dysregulation; and altered nutritional requirements. Matrix diagraming was used to systematically identify, analyze and rate the many-to-many relationships between environmental characteristics and the suite of physiological effects. It was also to identify patterns in the relationships of common physiological effects to each other. Analyses of patterns or relationships in these diagrams help to identify issues that cut across multiple risks. Cross cutting issues benefit from a multidisciplinary approach that synthesizes concepts or data from two or more disciplines to identify and characterize risk factors or develop countermeasures relevant to multiple risks. They also help to illuminate possible problem areas that may arise when a countermeasure impacts risks other than those which it was developed to mitigate, or identify groupings of physiological changes that are likely to occur that may impact the overall risk posture.

Steinberg, S. L.↗
NASA NTRS2015

Diagenetic Mineralogy at Gale Crater, Mars

Three years into exploration of sediments in Gale crater on Mars, the Mars Science Laboratory rover Curiosity has provided data on several modes and episodes of diagenetic mineral formation. Curiosity determines mineralogy principally by X-ray diffraction (XRD), but with supporting data from thermal-release profiles of volatiles, bulk chemistry, passive spectroscopy, and laser-induced breakdown spectra of targeted spots. Mudstones at Yellowknife Bay, within the landing ellipse, contain approximately 20% phyllosilicate that we interpret as authigenic smectite formed by basalt weathering in relatively dilute water, with associated formation of authigenic magnetite as in experiments by Tosca and Hurowitz [Goldschmidt 2014]. Varied interlayer spacing of the smectite, collapsed at approximately 10 A or expanded at approximately 13.2 A, is evidence of localized diagenesis that may include partial intercalation of metal-hydroxyl groups in the approximately 13.2 A material. Subsequent sampling of stratigraphically higher Windjana sandstone revealed sediment with multiple sources, possible concentration of detrital magnetite, and minimal abundance of diagenetic minerals. Most recent sampling has been of lower strata at Mount Sharp, where diagenesis is widespread and varied. Here XRD shows that hematite first becomes abundant and products of diagenesis include jarosite and cristobalite. In addition, bulk chemistry identifies Mg-sulfate concretions that may be amorphous or crystalline. Throughout Curiosity's traverse, later diagenetic fractures (and rarer nodules) of mm to dm scale are common and surprisingly constant and simple in Ca-sulfate composition. Other sulfates (Mg,Fe) appear to be absent in this later diagenetic cycle, and circumneutral solutions are indicated. Equally surprising is the rarity of gypsum and common occurrence of bassanite and anhydrite. Bassanite, rare on Earth, plays a major role at this location on Mars. Dehydration of gypsum to bassanite in the dry atmosphere of Mars has been proposed but considered unlikely based on lab studies of dehydration kinetics in powdered samples. Dehydration is even less likely for bulk vein samples, as lab data show dehydration rates one to two orders of magnitude slower in bulk samples than in powders. On Mars, exposure ages of 100 Ma or more may be a significant factor in dehydration of hydrous phases.

Vaniman, David↗
NASA NTRS2017

Science in a Team Environment (AKA, How to Play Nicely with Others)

So you want to do NASA funded research in a spaceflight analog? There are several things about participating in an HRP managed analog that may be different from the way you normally do work in your laboratory. The purpose of this presentation is to highlight those differences and explain some of the unique aspects of doing this research. Participation in an HRP funded analog study complement, even if initially selected for funding, is not automatic and involves numerous actions from ISSMP, HRP, and the PI. There are steps that have to be taken and processes to follow before approval and ISSMP-FA integration. After the proposal and acceptance process the Investigator works closely with the Flight Analog team to ensure full integration of their study requirements into a compliment. A complement is comprised of a group of studies requiring a common platform and/or scenario that are able to be integrated on a non-interference basis for implementation. Full integration into the analog platform can be broken down into three phases: integration, preparation, and implementation. These phases occur in order with some overlap in the integration and preparation phase. The ISSMP-FA team integrates, plans and implements analog study complements. Properly defining your research requirements and getting them documented is one of the most critical components to ensure successful integration and implementation of your study, but is also one of the most likely to be neglected by PIs. Requirements that are not documented, or that are documented poorly are unlikely to get done, no matter how much you push. The process to document requirements is two-fold, consisting of an initial individual requirements integration and then a compliment requirements integration. Understanding the requirements in detail and early ensures that the science is not compromised by outside influences. This step is vital to the integration, preparation, and implementation phases. The individual requirements integration is the first step in ensuring that the research fits into an available analog platform or allows for the Flight Analog team to provide information on structural study changes for participation in the analog. At this early point investigators need to understand exactly what their requirements are to produce relevant data and convey their must have needs to the Flight Analog team. The fluid nature of analog platforms allow for minor alterations to the operational structure. Participation in analog research requires flexibility from the investigator to ensure implementation of their research into a flight like analog platform. The compliment integration requires plasticity; investigators are asked to work closely with one another and the Flight Analog team to combine research studies into a single study plan. This study plan's ultimate goal is to facilitate multiple study participation with minimal scientific impact to each individual study. The Flight Analogs team works to find the best compromise for all parties while protecting the flight like atmosphere of a particular analog. Additional restrictions, limitations and constraints may be required by the analog in order to make all of the science work. Many studies need to be combined into each complement and there are a limited number of hours available for data collection. Through data/sample sharing, we can reduce the burden on the test subject, while usually avoiding significant science impacts. Restrictions on food, exercise, medications and sleep cycle are important to consider for your research.

Platts, S. H.↗
NASA NTRS2016

The Climate of Early Mars

The nature of the early Martian climate is one of the major unanswered questions of planetary science. Key challenges remain, but a new wave of orbital and in situ observations and improvements in climate modeling have led to significant advances over the past decade. Multiple lines of geologic evidence now point to an episodically warm surface during the late Noachian and early Hesperian periods 3–4 Ga. The low solar flux received by Mars in its first billion years and inefficiency of plausible greenhouse gases such as CO2 mean that the steady-state early Martian climate was likely cold. A denser CO2 atmosphere would have caused adiabatic cooling of the surface and hence migration of water ice to the higher-altitude equatorial and southern regions of the planet. Transient warming caused melting of snow and ice deposits and a temporarily active hydrological cycle, leading to erosion of the valley networks and other fluvial features. Precise details of the warming mechanisms remain unclear, but impacts, volcanism, and orbital forcing all likely played an important role. The lack of evidence for glaciation across much of Mars’s ancient terrain suggests the late Noachian surface water inventory was not sufficient to sustain a northern ocean. Though mainly inhospitable on the surface, early Mars may nonetheless have presented significant opportunities for the development of microbial life.

Mars↗
DOE OSTI2026

An integrated in-situ coordination strategy enabling high-performance layered cathodes for sodium-ion batteries

O3-type layered transition metal oxide cathodes hold tremendous potential in sodium-ion batteries (SIBs) due to their low cost and high energy density. However, the structure instability associated with detrimental phase transitions and severe interface parasitic reactions exacerbate the material's electrochemical performance degradation. Herein, we develop an integrated in-situ coordination strategy via heteroatomic modulation inducing coherent epitaxial layer to collaboratively enhance the overall framework robustness from surface to bulk. The theoretical calculation and multiple in/ex-situ characterizations demonstrate the charge density around oxygen is redistributed, which promotes the electron localization, thus widening the NaO 2 lattice space and accelerating the Na + transport dynamics. Furthermore, the formed strengthened oxygen bond energy effectively distributes the long-range coordination of Mn 3+ O 6 octahedron, thereby alleviating Jahn-Teller distortion and local stress. Importantly, the in-situ formed conformal buffer layer dramatically relieves the adverse interface side reactions, facilitating the construction of robust cathode-electrolyte interface, which ameliorate the whole structure stability of designed materials. Consequently, the optimized NFMZ@NZO-1.0 exhibits the excellent cycling stability with 80.2% capacity retention after 300 cycles at 1C, and delivers a high discharge capacity of 107.1 mAh g −1 at 10C. In conclusion, this distinctive coupling strategy provides valuable insights for developing high-performance layered cathode materials in SIBs.

Coherent epitaxial layer↗
DOE OSTI2020

Nature of Terminating Hydroxyl Groups and Intercalating Water in Ti 3 C 2 T x MXenes: A Study by 1 H Solid-State NMR and DFT Calculations

Since the discovery of two-dimensional transition metal carbides, referred to as MXenes, research efforts targeted their applications in energy storage, as lithium-ion batteries and supercapacitors. This interest is attributable to MXenes’ large volumetric capacitance, high rate handling capability and stable cycling performance, which largely rely on surface chemistry provided by the terminating groups, such as -OH, -O, and -F. However, the atomic-scale characterization of these surface terminations challenges the diffraction methods. Solid-state (SS)NMR spectroscopy, especially 1 H SSNMR, is a promising approach for scrutinizing the surface terminations and the intercalated water in an atomistic-scale, yet only a few SSNMR studies in MXenes have been reported to date offering conflicting results and limited understanding of -OH terminations. Here, we used 1 H SSNMR experiments in concert with the DFT calculations of NMR parameters to identify multiple types of -OH groups, residing on the external and internal surfaces, in a commonly studied MXene, Ti 3 C 2 T x . The study also identifies bulk-like water trapped between the MXene flakes and interfacial water stranded on the surface. Lastly, two-dimensional 1 H -1 H correlation spectra elucidated the water-surface interactions and the mechanism of de-intercalation of water upon annealing.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Electrodialysis and nitrate reduction (EDNR) to enable distributed ammonia manufacturing from wastewaters

Underutilized wastewaters containing dilute levels of reactive nitrogen (Nr) can help rebalance the nitrogen cycle. This study describes electrodialysis and nitrate reduction (EDNR), a reactive electrochemical separation architecture that combines catalysis and separations to remediate nitrate and ammonium-polluted wastewaters while recovering ammonia. By engineering operating parameters (e.g., background electrolyte, applied potential, electrolyte flow rate), we achieved high recovery and conversion of Nr in both simulated and real wastewaters. The EDNR process demonstrated long-term robustness and up-concentration that recovered >100 mM ammonium fertilizer solution from agricultural runoff that contained 8.2 mM Nr. EDNR is the first reported process to our knowledge that remediates dilute real wastewater and recovers ammonia from multiple Nr pollutants, with an energy consumption (245 MJ per kg NH 3 –N in simulated wastewater, 920 MJ per kg NH 3 –N in agricultural runoff) on par with the state-of-the-art. Demonstrated first at proof-of-concept and engineered to technology readiness level (TRL) 4–5, EDNR shows great promise for distributed wastewater treatment and sustainable ammonia manufacturing.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Supervisory Control and Data Acquisition for Electrochemical Separation Experimentation

The Python-based program is a laboratory automation tool designed to control and monitor electrochemical systems. The tool was developed for capacitive deionization (CDI) experiments, but it can be used for any system that requires controlled voltage or current segments and multi-parameter monitoring. The program integrates hardware components to run user-defined experimental parameters, providing operational control of a programmable power supply, peristaltic pump, and data acquisition devices. Currently, the program is structured with a workflow that includes an initialization (or pre-run) phase, a main loop, and a post-experiment stabilization (or post-run) phase. The initialization phase prepares and stabilizes the cell, ensuring that the electrodes and solution reach a baseline state before the experiment begins. The main loop consists of multiple voltage segments that repeat, controlling the experiment while recording key parameters such as time, voltage, current, pH, and conductivity. Finally, the post-experiment stabilization phase allows the system to stabilize after the experiment, returning the cell and solution to equilibrium conditions before ending the sequence. The program is designed with four variations, each tailored to different experimental needs. All variations include both the initialization and post-experiment stabilization stages, which run for a set amount of time, voltage, current, and flow rate before and after the main experiment block. The main loop runs for a set number of cycles, as defined by the user input, and each cycle is composed of 2 or 4 segments. The 4 program variations are described as follows: Program 1: The main program includes 2 segments. Each segment is defined to have a set duration, flow rate, voltage, and current. This program measures conductivity, flow rate, voltage, and current. Program 2: The main program expands Program 1 to include 4 segments. Each segment has a specified duration, flow rate, voltage, and current. Like Program 1, it measures conductivity, flow rate, voltage, and current. Program 3: The main program consists of 2 segments, each defined by time, flow rate, voltage, and current. In addition to conductivity, flow rate, voltage, and current, Program 3 collects pH and temperature data through a 4-channel data acquisition device. Program 4: This program independently controls two channels of a multi-channel power supply simultaneously. While conductivity can only be measured for one cell at a time, the dual-channel control makes it possible to operate two cells simultaneously under different voltage/current conditions. The main program includes 2 segments.For each program, all measurements are automatically logged and integrated into a single Excel output file. Data are displayed in numerical format and plotted, both in real time, to track system performance. A key feature of the program is its ability to synchronize all outputs so that every measurement shares a single timestamp, ensuring accurate alignment of voltage, current, pH, conductivity, and pH data.By combining hardware control, real-time monitoring, and unified data collection, this program significantly reduces manual workload and minimizes errors, making it a reliable platform for researchers, engineers, and laboratory technicians conducting CDI experiments, among other electrochemical tests.

Valentino, Lauren [Argonne National Laboratory (AN↗
NASA NTRS2003

Calculation of Supersonic Combustion Using Implicit Schemes

One of the technology goals of NASA for advanced space transportation is to develop highly efficient propulsion systems to reduce the cost of payload for space missions. Developments of rockets for the second generation Reusable Launch Vehicle (RLV) in the past several years have been focused on low-cost versions of conventional engines. However, recent changes in the Integrated Space Transportation Program to build a crew transportation vehicle to extend the life of the Space Shuttle fleet might suggest that air-breathing rockets could reemerge as a possible propulsion system for the third generation RLV to replace the Space Shuttle after 2015. The weight of the oxygen tank exceeds thirty percent of the total weight of the Space Shuttle at launch while the payload is only one percent of the total weight. The air-breathing rocket propulsion systems, which consume oxygen in the air, offer clear advantages by making vehicles lighter and more efficient. Experience in the National Aerospace Plane Program in the late 1980s indicates that scramjet engines can achieve high specific impulse for low hypersonic vehicle speeds. Whether taking a form of Rocket Based Combined Cycle (RBCC) or Turbine Based Combined Cycle (TBCC), the scramjet is an essential mode of operation for air-breathing rockets. It is well known that fuel-air mixing and rapid combustion are of crucial importance for the success of scramjet engines since the spreading rate of the supersonic mixing layer decreases as the Mach number increases. A factored form of the Gauss-Seidel relaxation method has been widely used in hypersonic flow research since its first application to non-equilibrium flows. However, difficulties in stability and convergence have been encountered when there is strong interaction between fluid motion and chemical reaction, such as multiple fuel injection problems. The present paper reports the results from investigation of the effect of modifications to the original algorithm on the performance for multiple injectors.

Yoon, Seokkwan↗

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