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At least 703 records · Page 39

Editorial: Functionalization of porous materials for sustainable energy applications

Global energy demands are shifting toward a more sustainable future, with the goal of achieving carbon neutrality by 2050. Emerging technologies are driving this transition. The industry, academia, government, non-profit organizations, and the broader community are collaboratively working to reduce greenhouse gas (GHG) emissions and address climate change to ensure a sustainable future. According to the International Energy Agency, in 2022, the production, transportation, and processing of oil and gas resulted in 5.1 billion tons of CO 2 -equivalent emissions, representing nearly 15% of all energy-related GHG emissions. Moreover, the end-use of oil and gas accounted for an additional 40% of emissions. The IEA’s Net Zero Emissions by 2050 Scenario calls for immediate, collective action from the industry, transportation and other stakeholders to mitigate these emissions. In this effort, the development of energy materials will play a critical role in reducing emissions. Among these, porous materials offer an innovative solution, leveraging their high surface area, adjustable pore sizes, and chemical versatility to address these pressing challenges effectively. By carefully designing their nanostructures, the architecture and properties of these materials can be tailored for specific applications. Key factors such as chemical composition, particle size, pore distribution, and surface area optimization enhance the reactivity and energy conversion efficiency. Additionally, pre- and post-functionalization processes can introduce targeted chemical properties, further improving their performance. This Research Topic explores recent advancements in energy and materials science through four scholarly papers, showcasing innovative solutions for sustainable energy technologies while providing valuable insights into the unique properties and structure of porous materials (Figure 1). Li et al. present their work on highly defective NiFeV layered triple hydroxides, highlighting enhanced electrocatalytic activity and stability for oxygen evolution reactions (OER). Kovalskii et al. contribute a mini-review on hydrogen storage using hexagonal boron nitride (h-BN) and BN-based materials, offering an insightful overview of these promising materials. Chava et al. discuss their recent achievements in ceramic electrolytes used for improvement of performance of solid-state batteries. Lastly, Li et al. review the properties of porous materials with a focus on shrinkage behavior during the drying process, shedding light on key considerations for material design.

36 MATERIALS SCIENCE↗

Solar Wind Sputtering of Lunar Surface Materials: Role and Some Possible Implications of Potential Sputtering

Solar-wind induced sputtering of the lunar surface includes, in principle, both kinetic and potential sputtering. The role of the latter mechanism, however, in many focused studies has not been properly ascertained due partly to lack of data but can also be attributed to the assertion that the contribution of solar-wind heavy ions to the total sputtering is quite low due to their low number density compared to solar-wind protons. Limited laboratory measurements show marked enhancements in the sputter yields of slow-moving, highly-charged ions impacting oxides. Lunar surface sputtering yields are important as they affect, e.g., estimates of the compositional changes in the lunar surface, its erosion rate, as well as its contribution to the exosphere as well as estimates of hydrogen and water contents. Since the typical range of solar-wind ions at ~1 keV/amu is comparable to the thickness of the amorphous rim found on lunar soil grains, i.e. ~ few 10s nm, lunar simulant samples JSC-1A AGGL are specifically enhanced to have such rims in addition to the other known characteristics of the actual lunar soil particles. However, most, if not all laboratory studies of potential sputtering were carried out in single crystal targets, quite different from the rim s amorphous structure. The effect of this structural difference on the extent of potential sputtering has not, to our knowledge, been investigated to date.

Barghouty, A. F.↗

Hydrogen Production From Sulfide Minerals as A Potential Resource on Mars

Space exploration has entered new era where we seek to establish a sustainable human presence on bodies such as the Moon and Mars. This is one of the most ambitious efforts undertaken by humankind and brings with it new challenges. Among these challenges is providing the resources required for habitation of other solar system bodies. The Earth’s gravity is immense, and thus, propellent loads make up approximately 90% of a launch vehicle mass, with deliverable payloads from Earth to other bodies of <5% of a launch vehicle mass. In addition, human missions require a return vehicle. For a target such as Mars, propellent requirements for the return vehicle are estimated at 80% of the vehicle mass, further restricting other resource payloads.

C.T. Adcock↗

Williston Basin Resource Study for Commercial-Scale Subsurface Hydrogen Storage

The Energy & Environmental Research Center (EERC), in partnership with the U.S. Department of Energy (DOE) National Energy Technology Laboratory (NETL), the EERC’s State Energy Research Center (SERC), MPLX Operations LLC, and TC Energy Development Holdings Inc. (a subsidiary of TC Energy Corporation), studied the potential for subsurface hydrogen storage and recovery in the Williston Basin of western North Dakota. The project’s goal was to evaluate the feasibility of large-scale, secure geologic H 2 storage to support future hydrogen generation, storage, and use. This work included laboratory testing, H 2 –rock–fluid exposure experiments, literature reviews on H 2 embrittlement, and reservoir modeling and simulations. The study included an assessment of storage potential across three types of storage reservoirs using both reservoir simulation and DOE’s web-based tool SHASTA-HELP (Subsurface Hydrogen Assessment, Storage, and Technology Acceleration – Hydrogen Estimator for Logistical Planning), as well as investigation of potential H 2 production and markets for commercial-scale deployment. Building on prior EERC gas storage research, three storage options were selected for detailed evaluation: the Broom Creek Formation (a clastic saline reservoir), the Dickinson Lodgepole Mounds (DLM) complex (carbonate mud mound structures) of the Lodgepole Formation (an active oil and gas producing reservoir), and the Dunham Salt Interval of the Piper Formation (to be used for engineered salt cavern development). These targets were prioritized based on prior EERC research using datasets related to seal capacity, reservoir quality, mechanical integrity, and injectivity. Exposure tests on Broom Creek and DLM samples showed mineral dissolution and precipitation that increased brine salinity and altered reservoir rock surfaces. Although these results provide useful insight, they are limited by small sample sizes and short-term (30-day) exposure, requiring further study to assess long-term storage integrity. Salt formations were not tested because of their known nonreactivity and established mechanical stability. Results of reservoir simulations performed for a single site demonstrated that the Broom Creek Formation may be capable of receiving up to 42,000 tonnes of injected H 2 over 7 months via one well. H 2 recovery took place over 5 months, resulting in approximately 26,000 tonnes (~62% without cushion gas [CG]). This work suggests water production may be important and subsequent cycles of injection and production may perform more efficiently; however, significant site-specific work in the future is needed to assess actual reservoir performance of injection and withdrawal of H 2 storage. For oil reservoir potential, a multiple-well model was used to simulate injection of approximately 32,000 tonnes of H 2 into a single wellbore while simultaneously producing in place reservoir fluids from four offset wells to maintain reservoir pressure. The simulation results suggested a high recovery (~98%); in addition, cost advantages through existing infrastructure could be realized. Challenges in this reservoir include vi managing gas purity and leakage risks. In both scenarios, production of H 2 takes place in a single-well scenario with 10 cycles (7 months of injection and 5 months of production) over 10 years. Finally, the use of engineered caverns in the Dunhan Salt was evaluated, and the results suggest that while they have a smaller capacity (<1000 tonnes per cavern), they exhibit nearly complete gas recovery (>99%), fast response times, and low purity risk. While caverns in North Dakota may be smaller in capacity, fields can be developed in galleries to accommodate the volumetric needs and rapid turnaround times necessary to meet market demands. Geographic limitations and thin salt intervals in North Dakota may represent less total storage potential than salt domes elsewhere, but significant opportunities exist to expand this market for gas storage in North Dakota. A basinwide assessment was performed to estimate a first-of-its-kind value for H 2 storage on a large scale. DOE’s SHASTA-HELP, combined with EERC simulation work, was used to perform the assessment. Estimated H 2 storage potential varied widely for each formation type. The Broom Creek saline formation was estimated to have a storage potential of approximately 1.7–90.5 million tonnes (MMt). The DLM oil reservoirs were estimated to have 0.07–0.19 MMt of capacity. Notably, each of these estimates relies on significant assumptions regarding reservoir thickness, porosity, permeability, and CG needed for operation. Much research is needed to understand the true site-specific storage resource potential of each formation. Using the Dunham Salt Interval for cavern development may result in as much as 4.79 MMt (up to 2.87 MMt working gas) of H 2 storage potential. An important note for consideration is that the values presented here need significantly more geological characterization and engineering assessments prior to gaining confidence in performance. This will be a focal point for future research and development needs. The basinwide evaluation also indicated that North Dakota has significant H 2 generation potential, with estimates up to a possible 13 MMt annually, suggesting a substantial opportunity for H 2 market development and thus the need for commercial-scale H 2 storage to facilitate growth and resilience. Key Recommendations 1. Conduct detailed site characterization (3D seismic, well logs, core sampling) to reduce geologic uncertainty. 2. Perform techno-economic analyses incorporating market, regulatory, and incentive frameworks. 3. Investigate long-term interactions among H 2 , CGs, well materials, and formations to assess risks. 4. Develop pilot- and field-scale demonstrations to validate models and establish best practices.

03 NATURAL GAS↗

Acetate as a Platform for Carbon-Negative Production of Renewable Fuels and Chemicals (Final Technical Report)

This project was an industrial-academic collaboration between experts at the University of Wisconsin-Madison, the University of Kentucky, and LanzaTech, a world leader in the use of gas fermentation to sustainably produce fuels and chemicals. The project developed technologies to create an integrated process for converting carbon dioxide and renewable hydrogen into molecules that can be blended with liquid transportation fuels or used in an array of chemical applications. The project was motivated by the Program Objectives of eliminating carbon dioxide release in the production of chemicals by integrating the unique and efficient capabilities of two microorganisms into a single process. The first microbe, an acetogen, produces acetate from carbon dioxide and hydrogen while the second microbe upgrades acetate from acetogen fermentation permeates to higher-value chemical products. The carbon dioxide released in the upgrading process is recycled internally to produce more acetate. As such, the process can be designed to operate with zero carbon dioxide release and net positive carbon dioxide capture. The process has the potential to provide an alternative paradigm to the current bioeconomy – one in which acetate is the primary energy carrier instead of sugars. Our process by-passes photosynthesis and the barriers created by biomass as primary chemical feedstock. As such, the process can be scaled to meet existing sources of carbon dioxide emissions and located anywhere renewable hydrogen can be provided. Our work developed microorganisms with optimized metabolism for producing acetate and other microorganisms with improved conversion of acetate to dodecanol and dodecyl-acetate. We developed synthetic biology tools for a promising non-model bacterium that could enhance metabolic engineering efforts to convert acetate to chemical products. We conducted protein engineering studies to improve the activity of key enzymes involved in our metabolic pathways. We conducted a full technoeconomic analysis that set technical targets for each strain to meet economic goals. We identified key technical barriers in our process and proposed strategies to overcome them.

09 BIOMASS FUELS↗

A Moderator Test Station at ORNL

Oak Ridge National Laboratory (ORNL) hosts two world-leading slow neutron sources, the Spallation Neutron Source (SNS) and the High Flux Isotope Reactor (HFIR), and is currently developing the technical design for a Second Target Station (STS) for the SNS. Upon completion of the STS project, ORNL will be uniquely positioned to optimize each of its three neutron sources, the SNS First Target Station (FTS), the STS, and HFIR, in a complementary way. Among the essential aspects of a reimagined FTS and the current STS concept are high-brightness parahydrogen moderators—moderators which are optimized for high per-unit-area neutron brightness rather than integrated-across-large-area neutron intensity. The high-brightness moderators proposed for the STS will significantly outperform the coupled moderators currently on the FTS for appropriately optimized neutron beamlines, provided the moderating hydrogen is converted to near-equilibrium levels of parahydrogen (approximately 99.8% at 20 K). The original FTS moderators, by contrast, were conservatively designed to be relatively insensitive to the exact ortho:para ratio, with a consequent loss in performance. As a result, a redesign of the FTS moderators assuming fully converted parahydrogen could result in significant performance improvements on the FTS coupled moderators, and more consistent performance over time for all hydrogen moderators. This “parahydrogen problem” is a long-standing challenge for the effective implementation of hydrogen cold moderators at high-power neutron sources. In addition, the development of new moderator concepts, whether based on previously unused materials, structured heterogeneous arrays, or even simply on changes in overall shape and size is significantly restricted at a large-scale production facility intended to use the neutron beams so produced. Accordingly, moderators for production neutron sources are often designed in a very conservative, low-risk fashion, even though this compromises the absolute neutronic performance. Advanced moderator concepts worthy of study include features that could not be tested without redesigning and redeploying the entire existing reflector, shielding, and neutron beamline installation, making such development efforts far more expensive than building a stand-alone test facility. We propose a Moderator Test Station (MTS) at the SNS with which we will verify such performance gains and test new moderator concepts. These concepts include both high-brightness and large-volume parahydrogen moderators, as well as moderators with tailored ortho:para hydrogen levels, heterogeneous moderator concepts such as the convoluted moderator or pelletized moderators, and moderators made of materials like ammonia, ethane, and oxygen clathrates, which have not been widely tested let alone deployed at neutron source facilities.

42 ENGINEERING↗

Wave-Front Error Measurements and Alignment of CLASP2 Telescope with a Dual-Band Pass Cold Mirror Coated Primary Mirror

"Chromospheric LAyer Spectro-Polarimeter (CLASP2)" is the next sounding rocket experiment of the "Chromospheric Lyman-Alpha Spectro-Polarimeter (CLASP)" that succeeded in observing for the first time the linear polarization spectra in the hydrogen Lyman- line (121.6 nm) and is scheduled to be launched in 2019. In CLASP2, we will carry out full Stokes-vector spectropolarimetric observations in the Mg II h & k lines near 280 nm with the spectro-polarimeter (SP), while imaging observations in the Lyman- line will be conducted with the slitjaw optics (SJ). For the wavelength selection of CLASP2, the primary mirror of the telescope uses a new dual-band pass cold mirror coating targeting both at 121.6 nm and 280 nm. Therefore, we have to perform again the alignment of the telescope after the installation of the recoated primary mirror. Before unmounting the primary mirror from the telescope structure, we measured the wave-front error (WFE) of the telescope. The measured WFE map was consistent with what we had before the CLASP flight, clearly indicating that the telescope alignment has been maintained even after the flight. After the re-coated primary mirror was installed the WFE was measured, and coma aberration was found to be larger. Finally, the secondary mirror shim adjustments were carried out based on the WFE measurements. In CLASP2 telescope, we improved a fitting method of WFE map (applying 8th terms circular Zernike polynomial tting instead of 37th terms circular Zernike fitting) and the improved method enables to achieve better performance than CLASP telescope. Indeed, WFE map obtained after the final shim adjustment indicated that the required specification (< 5:5 m RMS spot radius) that is more stringent than CLASP telescope was met.

chromosphere; polarimetry; sounding rocket↗

Stakeholder-driven carbon neutral pathways for Thailand and Bangkok: integrated assessment modeling to inform multilevel climate governance

Thailand has established a target of carbon neutrality by 2050. Reaching this goal will require coordination and collaboration between stakeholders spanning sectors and scales, including energy system decision makers, land managers, and city planners. Robust decarbonization scenarios incorporating current plans and targets, additional measures needed, and trade-offs between strategies can help stakeholders make informed decisions in the face of uncertainty. Through iterative engagement with decision makers at the city and national levels, we develop and analyze carbon neutral scenarios for Thailand that incorporate Bangkok’s role using a global integrated assessment model. We find that Thailand can reach carbon neutrality through power sector decarbonization, energy efficiency improvements, widespread electrification, and advanced technologies including carbon capture and storage and hydrogen. Negative emissions technologies will also be needed to offset Thailand and Bangkok’s hardest-to-abate CO 2 emissions. Bangkok, as a major population and economic center, contributes significantly to Thailand’s energy demand and emissions and can therefore play an important role in climate change mitigation. Accordingly, our results underscore the importance of subnational climate action in meeting Thailand’s carbon neutral goal. Our analysis also indicates that without sustained land-based carbon sequestration, much more mitigation effort will be needed in Thailand’s energy sector, including at the subnational scale, to reach carbon neutrality. These insights can help stakeholders identify priorities, consider tradeoffs, and make decisions that will impact Bangkok and Thailand’s long-term climate change mitigation potential. This analysis demonstrates how stakeholder engagement in integrated assessment modeling can facilitate and inform multilevel climate governance.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Multicomponent gas mixture parametric CFD study of condensation heat transfer in small modular reactor system safety

Safety is always the primary concern for designing and analyzing nuclear reactor systems. The requirements for the safety margin for advanced small modular reactor (SMR) systems are targeted even higher than the conventional commercial large-scale nuclear reactors incorporating the passive and inherent safety systems. The SMR systems are designed with the condensation passive containment cooling system (PCCS), which plays a critical role in removing reactor heat during a steam release accident case. However, the presence of non-condensable gas (NCG), like air, reduces the heat transfer performance. This physics phenomenon becomes multifactorial for nuclear reactor containment during a fuel failure accident case that releases hydrogen gas. Besides, the mixture component of steam-air-hydrogen varies in reactor accident cases, which need simulation and validation keeping parameters of importance. Reviews showed that previous studies for SMR’s PCCCS did not cover the condensation heat transfer (CHT) in the presence of multicomponent NCG mixture parametric computational fluid dynamics (CFD) simulation and validation, making a research gap in the SMR design safety. A comprehensive CHT parametric CFD study was performed for SMR PCCS to fill this research gap. This study used experimental data as simulation 3D physics domain inlet and outlet boundary conditions. However, the wall boundary conditions were constant temperature, curve-fit, and annular coolant for verifying the turbulence models. Parametric simulations were performed, verified, and optimized for steam-NCGs mixtures. The multicomponent gases, multiphase mixtures, and fluid film condensation models were applied with associated turbulence models. The results of the parametric study were evaluated for realistic reactor conditions. Results showed that parametric study provided critical insight about the dependency of multicomponent gas mixture parameters that supports reactor safety design, analysis, and licensing.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Arcjet component conditions through a multistart test

A low power, dc arcjet thruster was tested for starting reliability using hydrogen-nitrogen mixtures simulating the decomposition products of hydrazine. More than 300 starts were accumulated in phases with extended burn-in periods interlaced. A high degree of flow stabilization was built into the arcjet and the power supply incorporated both rapid current regulation and a high voltage, pulsed starting circuit. A nominal current level of 10 A was maintained throughout the test. Photomicrographs of the cathode tip showed a rapid recession to a steady-state operating geometry. A target of 300 starts was selected, as this represents significantly more than anticipated (150 to 240), in missions of 10 yr or less duration. Weighings showed no apparent mass loss. Some anode erosion was observed, particularly at the entrance to the constrictor. This was attributed to the brief period during startup the arc mode attachment point spends in the high pressure region upstream of the nozzle. Based on the results obtained, startup does not appear to be performance or life limiting for the number of starts typical of operational satellite applications.

Curran, Frank M.↗

Arcjet component conditions through a multistart test

A low power, dc arcjet thruster was tested for starting reliability using hydrogen-nitrogen mixtures simulating the decomposition products of hydrazine. More than 300 starts were accumulated in phases with extended burn-in periods interlaced. A high degree of flow stabilization was built into the arcjet and the power supply incorporated both rapid current regulation and a high voltage, pulsed starting circuit. A nominal current level of 10 A was maintained throughout the test. Photomicrographs of the cathode tip showed a rapid recession to a steady-state operating geometry. A target of 300 starts was selected, as this represents significantly more than anticipated (150 to 240), in missions of 10 yr or less duration. Weighings showed no apparent mass loss. Some anode erosion was observed, particularly at the entrance to the constrictor. This was attributed to the brief period during startup the arc mode attachment point spends in the high pressure region upstream of the nozzle. Based on the results obtained, startup does not appear to be performance or life limiting for the number of starts typical of operational satellite applications.

Curran, Frank M.↗

Development of a PEMFC Power System with Integrated Balance of Plant

Autonomous Underwater Vehicles (AUV s) have received increasing attention in recent years as military and commercial users look for means to maintain a mobile and persistent presence in the undersea world. Compact, neutrally buoyant power systems are needed for both small and large vehicles. Batteries are usually employed in these applications, but the energy density and therefore the mission duration are limited with current battery technology. At a certain energy or mission duration requirement, other means to get long duration power become feasible. For example, above 10 kW-hrs liquid oxygen and hydrogen have better specific energy than batteries and are preferable for energy storage as long as a compact system of about 100 W/liter is achievable to convert the chemical energy in these reactants into power. Other reactant forms are possible, such as high pressure gas, chemical hydrides or oxygen carriers, but it is essential that the power system be small and light weight. Recent fuel cell work, primarily focused on NASA applications, has developed power systems that can meet this target power density. Passive flow-through systems, using ejector driven reactant (EDR) flow, integrated into a compact balance of plant have been developed. These systems are thermally and functionally integrated in much the same way as are automotive, air breathing fuel cell systems. These systems fit into the small volumes required for AUV and future NASA applications. Designs have been developed for both a 21" diameter and a larger diameter (LD) AUV. These fuel cell systems occupy a very small portion of the overall energy system, allowing most of the system volume to be used for the reactants. The fuel cell systems have been optimized to use reactants efficiently with high stack efficiency and low parasitic losses. The resulting compact, highly efficient fuel cell system provides exceptional reactant utilization and energy density. Key design variables and supporting test data are presented. Future development activities are described.

Wynne, B.↗

Scalable High-H 2 Flux, Robust Thin Film Solid Oxide Electrolyzer

This project was aimed at the development of proton-conducting SOEC (P-SOEC) technology that has the potential to meet key DOE H 2 production targets. A decreased proton resistance of the electrolyte and Faradaic efficiency improvements were sought to increase the fraction of consumed electrolysis power that is used to actually generate H 2 , while simultaneously decreasing cost dramatically. Moreover, the development project was intended to yield maximum durability through the use of a steam protective layer. Furthermore, sputtering was used to overcome processing challenges that have hampered P-SOEC development, while the low-temperature operation goal of 500 °C was expected to aid in mitigating thermally activated long-term degradation. The approach to high-performance, lower-temperature SOECs leveraged our existing SOFC Ni-cermet anode support and extensive thin-film sputtering layer-deposition experience. Rather than an all-in-one, reversible fuel cell approach which has many unacceptable tradeoffs, we focused on the many benefits to hydrogen generating SOECs, including the existence of synergies for reduced manufacturing costs (e.g., SOECs and SOFCs share supporting layers and overall manufacturing processing). The end result of this project was expected to increase current performance at 500 °C from approximately 0.8 A/cm 2 (at 60% Faradaic efficiency) at 1.4 V to > 1 A/cm 2 (at > 95% Faradaic efficiency) with a > 40% reduction in system cost and to enable operation of P-SOECs in steam contents >> 20% for a goal of a > 40,000 hours lifetime. To enable 500 °C operation in a very high steam atmosphere (> 20%), we proposed the use of a sputtered dense thin film (~0.1-1 µm thick) of high-stability Ba(Zr,Y)O 3 (BZY) to protect the Ba(Ce,Zr,Y,Yb)O 3 (BCZYYb) electrolyte. The BZCYYb, in turn, blocks the hole conductivity of the BZY to boost Faradaic efficiency. As FE increases, more of the consumed electricity is used in electrolysis to generate H 2 , rather than being shunted. Additionally, as cell resistance decreases, the voltage required to maintain current decreases, as well as the power required to generate the same amount of H 2 . With the proposed enhancements, these two factors result in the final 46% decrease in power needed to run the system. Likewise, a production rate of 50,000 kg H 2 /day will require 55% less active area, such that a system will need only 650 cells for an 80 cm 2 active area instead of ~1,440. Taking the 2016 DOE projected current cost and modifying the electricity cost and linearly scaling the other costs (except thermal feedstock) based on the cell area improvement, results in a 44% decrease in lifetime system cost, or a decrease from $\$$4.95/kg H 2 to $\$$2.75/kg H 2 . This is well below the 2018 DOE target of $\$$4/kg H 2 . The results from this project showed that we can create a P-SOEC with enhanced steam stability using two different electrolytes (i.e., one on top of the other) and achieve sufficiently low area specific resistance (ASR) to achieve the target performance. Unfortunately, due to extended delays at the beginning of the project and related supply chain and equipment access issues, we were not able to completely show increased Faradaic efficiency for the P-SOEC and therefore were unable to demonstrate the full proof of concept within the first budget period budget. While there are still challenges that remain to be solved, significant progress was made during this project and the concept still has merit that warrants further development.

08 HYDROGEN↗

Predicting the structural basis of targeted protein degradation by integrating molecular dynamics simulations with structural mass spectrometry

Targeted protein degradation (TPD) is a promising approach in drug discovery for degrading proteins implicated in diseases. A key step in this process is the formation of a ternary complex where a heterobifunctional molecule induces proximity of an E3 ligase to a protein of interest (POI), thus facilitating ubiquitin transfer to the POI. In this work, we characterize 3 steps in the TPD process. (1) We simulate the ternary complex formation of SMARCA2 bromodomain and VHL E3 ligase by combining hydrogen-deuterium exchange mass spectrometry with weighted ensemble molecular dynamics (MD). (2) We characterize the conformational heterogeneity of the ternary complex using Hamiltonian replica exchange simulations and small-angle X-ray scattering. (3) We assess the ubiquitination of the POI in the context of the full Cullin-RING Ligase, confirming experimental ubiquitinomics results. Differences in degradation efficiency can be explained by the proximity of lysine residues on the POI relative to ubiquitin.

59 BASIC BIOLOGICAL SCIENCES↗

Material Characterization of Hierarchical Tunable Pore Size Polymer Foams Used in the MARBLE Mix Morphology Experiment

One of the great challenges of inertial confinement fusion and high energy density experiments is understanding the effects of mix on thermonuclear burn. The MARBLE campaign, conceived at Los Alamos National Laboratory, aims to gather new insights into this issue by utilizing unique target capsules containing polymer foams of variable pore sizes, tunable over an order of magnitude. Such capsules allow the degree of initial heterogeneity to be controlled experimentally for the first time. Here, we describe the various characterization efforts used to gain understanding of the chemical structure and behavior of the foam. Previous experiments were not sensitive to foam physical properties, and the MARBLE platform has aided in the development of techniques to measure foam properties such as deuterium content, density variation, hydrogen adsorption, and pore size and volume distribution.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

The DESI Early Data Release white dwarf catalogue

The Early Data Release (EDR) of the Dark Energy Spectroscopic Instrument (DESI) comprises spectroscopy obtained from 2020 December 14 to 2021 June 10. White dwarfs were targeted by DESI both as calibration sources and as science targets and were selected based on Gaia photometry and astrometry. Here, we present the DESI EDR white dwarf catalogue, which includes 2706 spectroscopically confirmed white dwarfs of which approximately 60 per cent have been spectroscopically observed for the first time, as well as 66 white dwarf binary systems. We provide spectral classifications for all white dwarfs, and discuss their distribution within the Gaia Hertzsprung–Russell diagram. We provide atmospheric parameters derived from spectroscopic and photometric fits for white dwarfs with pure hydrogen or helium photospheres, a mixture of those two, and white dwarfs displaying carbon features in their spectra. We also discuss the less abundant systems in the sample, such as those with magnetic fields, and cataclysmic variables. The DESI EDR white dwarf sample is significantly less biased than the sample observed by the Sloan Digital Sky Survey, which is skewed to bluer and therefore hotter white dwarfs, making DESI more complete and suitable for performing statistical studies of white dwarfs.

79 ASTRONOMY AND ASTROPHYSICS↗

Markets and Economic Requirements for Fission Batteries and Other Nuclear Systems

Fission Batteries (FBs) are nuclear reactors defined by five characteristics which enable large-scale deployment: cost competitive, standardized sizes for economic mass production, easy installation and removal, secure and safe unattended operation with high reliability. FBs are not defined by technology or power level. Technical and market considerations suggest that most FBs will produce 20 to 30 MWt. This proceedings reports on the outcomes of two workshops that were held in January 2021 to better define markets and economic challenges for FBs. Three major markets were identified. The largest market is the industrial and commercial heat market. There are about 4000 industrial users (excluding utilities) that require more than one megawatt of heat. The number of customers versus size of heat demand was determined. In a low-carbon world there is the potential for many additional customers—including expanded biofuels production and district heat. The second market is for non-grid electricity. This includes co-generation plants that produce heat and electricity for a single customer. The third market is the maritime market with ~100,000 ships worldwide. In the United States, natural gas is the low-cost energy option today and will remain so unless constraints or taxes impact its use. If restrictions on greenhouse gas emissions, the FB competition includes natural gas with carbon capture, biofuels, hydrogen and grid electricity. Natural gas with carbon capture is not economically viable on a small scale. Biofuels may be expensive but may be the economically preferred option for locations with small energy demands of a few megawatts. Hydrogen is a potential competitor with many of the characteristics of natural gas. Grid electricity is not a competitive source of heat. For FBs to be economically competitive, the price of delivered heat must be $20-50/MWh ($6-15/million BTU). The economically competitive range for non-grid electricity is estimated at $70-100/MWh. These electricity prices are competitive with the retail prices of electricity in many parts of the United States for the customer. FBs are not expected to be competitive selling wholesale electricity to the grid. To achieve the aforementioned cost targets for heat and electricity markets, FB designers must (1) maximize the power output within the constraints of a FB (e.g., truck transportability, passive decay heat removal), (2) drastically reduce the size of onsite staff, (3) adopt core designs with low fuel costs (enrichment and fabrication), and (4) develop a system design that is efficiently manufactured in factories. The business case depends upon more than being just a replacement for natural gas. The largest incentives for adoption of FBs is where they create new markets and new sources of revenue. An example is the paper and pulp industry that burns biomass wastes to provide heat and electricity to make paper. An external heat source could meet the demand for heat and electricity by the paper process and enable converting waste biomass into liquid biofuels rather than burning to provide heat. Other markets, such as data centers, are driven by special energy requirements such as extreme reliability. Most customers are not in the energy business but need heat and electricity to produce a product—a manufactured good, education, retail sales (shopping malls), marine transport or some other product. As a consequence, there will be large incentives to lease rather than own FBs. Leasing avoids the regulatory challenges that remain with the owner of the FB. Leasing creates large incentives for FP standardization of sizes and transportability to maintain the value of the FB at the end of the lease—similar to the leasing of jet engines and aircraft. The economic constraints combined with technical constraints suggest competitive FBs will likely have outputs exceeding 10 MWt. There appear to be little incentives for very long-lived reactor cores because such machines require much larger inventories of fuel. Maintenance requirements and the options to provide technology updates may favor shorter lifetimes (~5 years). The assessment is that there is the potential for FBs to be economically viable and play a major role in global decarbonization in three markets: heat, non-grid electricity and maritime applications.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

A Comprehensive Simulation Study to Evaluate Future Vehicle Energy and Cost Reduction Potential

Under the umbrella of EERE’s Office of Sustainable Transportation, the U.S. Department of Energy’s (DOE) Vehicle Technologies Office (VTO) and Hydrogen and Fuel Cell Technologies Office (HFTO) seek to develop sustainable, affordable, and efficient technologies for transportation of goods and people. Translating investments in advanced transportation component technologies and powertrains to estimate the potential for vehicle-level fuel savings is critical to understanding DOE’s impact and success in this mission For this study, Argonne National Laboratory (Argonne) simulated technologies funded by VTO and HFTO for light-duty vehicles across the following: Powertrain configurations (conventional, power-split hybrid electric vehicle, extended-range electric vehicle, battery electric drive, and fuel-cell vehicles); Vehicle classes (compact car, mid-size car, small sport utility vehicle [SUV], mid-size SUV, and pickup truck); Fuels (gasoline, diesel, natural gas, hydrogen, and battery electricity). We assessed each technology for five different timeframes: laboratory years 2015 (reference), 2020, 2025, 2030, and 2045. We assumed a delay of 5 years between laboratory year and model year (i.e., the year the technology is introduced into production). Finally, we included uncertainties for both technology performance and cost by considering two cases (note that these cases are not intended as predictions of future performance): Low case , aligned with DOE technology manager estimates of expected original equipment manufacturer (OEM) improvements based on business as usual regulatory and market environments; High case , aligned with aggressive technology advancements based on research and development (R&D) targets developed through support by VTO and HFTO. We estimated the energy and cost impact of different technologies using Autonomie (Argonne undated), a state-of-the-art vehicle system simulation tool developed by Argonne and used to assess the energy consumption, performance, and cost of multiple advanced vehicle technologies. The tool comprises a complete set of vehicle models to assess impacts across a wide range of classes (from light- to heavy-duty), powertrain configurations (from conventional to hybrid electric vehicles [HEVs], fuel cell electric vehicles [FCEVs], plug-in hybrid electric vehicles [PHEVs], and battery electric vehicles [BEVs]), components, and control strategies, including vehicle-level and component-level controls developed and calibrated using dynamometer test data. Autonomie has been used to support a wide range of studies: analyzing various component technologies, sizing powertrain components to meet different vehicle requirements, comparing the benefits of powertrain configurations, optimizing both heuristic and route-based vehicle energy control, and predicting transportation energy use when paired with a traffic modeling tool such as POLARIS. This report documents the assumptions made and the vehicle-level energy consumption benefits and associated technology costs estimated for various types of light-duty vehicles. Details regarding vehicle assumptions and simulation results are available in the spreadsheets accompanying this report.

08 HYDROGEN↗