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DOE OSTI2026

Uncertain quantum computing futures and potential energy and physical resource impacts at scale

Considerable attention has recently focused on the vast energy and water demands of supercomputing, namely large-scale data centers that underpin artificial intelligence (AI), one of the great disruptors of contemporary society. Looking ahead some years from now, quantum computing is poised to disrupt established computing paradigms once again. Scientists and engineers are now working intensely to bring this century-old dream of physicists to fruition. Yet, as quantum computers begin to be integrated with classical supercomputing architectures, the implications for energy and physical resource use also need to be understood, especially how they compare to today’s AI data centers. These impacts have not yet been quantified by the research community – a notable gap in the literature, even if commercial-scale deployment of Quantum-Accelerated Computing Infrastructure (QuACI) is not expected for a few more years. This study is the first to conduct such an assessment. Using publicly available information from academic sources and private industry, we characterize multiple configurations of superconducting qubit-based, fault-tolerant quantum computers (FTQC) that could plausibly be deployed at scale in the 2030s and into the 2040s. By parameterizing these FTQC systems at a process level, we conduct a prospective scenario analysis to quantify their energy and physical resource needs. While these estimates are uncertain, given the current state of quantum technologies and their unknown future trajectories, important insights can already be drawn. One key finding is that while the electricity needs for a fleet of FTQCs are within the bounds of previous modeling studies that have explored high electricity demand futures, the needs for certain physical resources, namely water and helium-3, could pose bottlenecks to QuACI scale-up.

Computing↗

DOE OSTI2022

Preferential Solute Transport in Low Permeability Zones During Spontaneous Imbibition in Heterogeneous Porous Media

Multiphase flows in porous media|and the associated solute transport processes|are controlled by a combination of gravity, capillary, and viscous forces. Geologic heterogeneity influences flow and transport processes, yet gaps exist in our understanding of how heterogeneity impacts capillary-driven transport, such as during spontaneous imbibition. Here we use positron emission tomography, combined with a newly developed method for conducting spontaneous imbibition experiments, to observe solute transport into low permeability regions during imbibition. Using an experimentally parameterized 2D numerical model, we demonstrate how capillary-driven ow near the imbibition front can carry solutes into low permeability regions. This process displaces solutes from high permeability zones while the cumulative amount of solute in low permeability zones increases- opposite of what is observed under fully saturated solute transport conditions. These results highlight the complex flow and solute transport behavior that arise during multiphase displacements in heterogeneous geologic porous media.

58 GEOSCIENCES↗

DOE OSTI2020

An automatically curated first-principles database of ferroelectrics

Ferroelectric materials have technological applications in information storage and electronic devices. The ferroelectric polar phase can be controlled with external fields, chemical substitution and size-effects in bulk and ultrathin film form, providing a platform for future technologies and for exploratory research. In this work, we integrate spin-polarized density functional theory (DFT) calculations, crystal structure databases, symmetry tools, workflow software, and a custom analysis toolkit to build a library of known, previously-proposed, and newly-proposed ferroelectric materials. With our automated workflow, we screen over 67,000 candidate materials from the Materials Project database to generate a dataset of 255 ferroelectric candidates, and propose 126 new ferroelectric materials. We benchmark our results against experimental data and previous first-principles results. The data provided includes atomic structures, output files, and DFT values of band gaps, energies, and the spontaneous polarization for each ferroelectric candidate. Finally, we contribute our workflow and analysis code to the open-source python packages atomate and pymatgen so others can conduct analogous symmetry driven searches for ferroelectrics and related phenomena.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Influence of nuclear quantum effects on the electronic properties of amorphous carbon

We carry out quantum simulations to study the physical properties of diamond-like amorphous carbon by coupling first-principles molecular dynamics with a quantum thermostat, and we analyze multiple samples representative of different defective sites present in the disordered network. We show that quantum vibronic coupling is critical in determining the electronic properties of the system, in particular its electronic and mobility gaps, while it has a moderate influence on the structural properties. We find that despite localized electronic states near the Fermi level, the quantum nature of the nuclear motion leads to a renormalization of the electronic gap surprisingly similar to that found in crystalline diamond. We also discuss the notable influence of nuclear quantum effects on band-like and variable-hopping mechanisms contributing to electrical conduction. Our calculations indicate that methods often used to evaluate electron–phonon coupling in ordered solids are inaccurate to study the electronic and transport properties of amorphous semiconductors composed of light atoms.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

Capabilities Development at the University of Texas at El Paso for Hydrogen Generation Research and Education

Gasification-based systems have recently received much attention due to their capability of converting wastes into useful fuels. The gasification of biomass, municipal solid waste (MSW), plastics, and other sustainable resources has shown promise in hydrogen production. When coupled to a CCU or CCS unit, these systems have the potential to achieve carbon neutrality or carbon-negative emissions. In addition, these systems have an edge over conventional incineration or landfill systems by reducing greenhouse gas emissions and recovering useful energy. However, the gasification of MSW and other wastes is still in its early stages. In particular, co-gasification of wastes with biomass has significant unknowns in optimizing the reaction kinetics, operability, design and performance improvements. Currently, Supercritical Water Gasifiers (SCWG) and Plasma Gasifiers are the major systems that are capable of producing high hydrogen amounts from Biomass and MSW, respectively. However, both systems have high capital and operating costs, adversely affecting efficiency and the hydrogen production cost. Additionally, due to lower temperatures, SCWGs are prone to tar formation and fouling in the heat exchangers. Hence, there is a need to look for alternative solutions for MSW and biomass gasifications, particularly in co-gasification. The current effort aims to develop a strategic plan to establish a sustainable gasification facility for hydrogen research at the University of Texas at El (UTEP). A major part of this effort involves an extensive literature survey to identify technological gaps and potential areas of interest. Several concepts were developed in accordance with the current demands from the literature survey. Based on the concepts, a center-wide capability assessment was conducted to measure the current capacity and feasibility of establishing hydrogen research. Afterward, a strategic research plan was developed, and a list of required resources was made for the expansion of hydrogen research at UTEP. In addition, successful partnerships with the local county and the city were developed to pursue hydrogen research. The strategic goal setting and planning of UTEP Aerospace Center resulted in securing $2.5 million in external support to expand the hydrogen research during the project performance period. In addition, during the project period, a course in Hydrogen Energy Systems was developed to expand the energy curriculum at the UTEP Aerospace and Mechanical Engineering Department. The course focused on hydrogen production, storage, supply and delivery and application. The cross-listed course was offered at both undergraduate and graduate levels during the Spring 2024 semester and had 27 enrolled students. Moreover, the students supported under this award were trained in gasification process modeling, CAD, CFD and FEA during the project period. The training enabled the students to move into new projects to support gasification design, integrated gasification combined cycle process plant analysis, gasifier structural and operational analysis, and digitally threading the systems.

08 HYDROGEN↗

DOE OSTI2023

Application of multi-criteria decision analysis techniques and decision support framework for informing select agent designation for agricultural animal pathogens

The United States Department of Agriculture (USDA), Division of Agricultural Select Agents and Toxins (DASAT) established a list of biological agents and toxins (Select Agent List) that potentially threaten agricultural health and safety, the procedures governing the transfer of those agents, and training requirements for entities working with them. Every 2 years the USDA DASAT reviews the Select Agent List, using subject matter experts (SMEs) to perform an assessment and rank the agents. To assist the USDA DASAT biennial review process, we explored the applicability of multi-criteria decision analysis (MCDA) techniques and a Decision Support Framework (DSF) in a logic tree format to identify pathogens for consideration as select agents, applying the approach broadly to include non-select agents to evaluate its robustness and generality. We conducted a literature review of 41 pathogens against 21 criteria for assessing agricultural threat, economic impact, and bioterrorism risk and documented the findings to support this assessment. The most prominent data gaps were those for aerosol stability and animal infectious dose by inhalation and ingestion routes. Technical review of published data and associated scoring recommendations by pathogen-specific SMEs was found to be critical for accuracy, particularly for pathogens with very few known cases, or where proxy data (e.g., from animal models or similar organisms) were used to address data gaps. The MCDA analysis supported the intuitive sense that select agents should rank high on the relative risk scale when considering agricultural health consequences of a bioterrorism attack. However, comparing select agents with non-select agents indicated that there was not a clean break in scores to suggest thresholds for designating select agents, requiring subject matter expertise collectively to establish which analytical results were in good agreement to support the intended purpose in designating select agents. The DSF utilized a logic tree approach to identify pathogens that are of sufficiently low concern that they can be ruled out from consideration as a select agent. In contrast to the MCDA approach, the DSF rules out a pathogen if it fails to meet even one criteria threshold. Both the MCDA and DSF approaches arrived at similar conclusions, suggesting the value of employing the two analytical approaches to add robustness for decision making.

60 APPLIED LIFE SCIENCES↗

NASA NTRS1979

Private sector involvement in civil space remote sensing. Volume 1: Report

A survey of private sector developers, users, and interpreters of Earth resources data was conducted in an effort to encourage private investment and participation in remote sensing systems. Results indicate positive interest in participation beyond the current hardware contracting level, however, there is a substantial gap between current market levels and system costs. Issues identified include the selection process for an operating entity, the public/private interface, data collection and access policies, price and profit regulation in a subsidized system, international participation, and the responsibility for research and development. It was agreed that the cost, complexity, and security implications of integrated systems need not be an absolute bar to their private operation.

Source record↗

NASA NTRS1999

Insulation Testing Using Cryostat Apparatus with Sleeve

The method and equipment of testing continuously rolled insulation materials is presented in this paper. Testing of blanket and molded products is also facilitated. Materials are installed around a cylindrical copper sleeve using a wrapping machine. The sleeve is slid onto the vertical cold mass of the cryostat. The gap between the cold mass and the sleeve measures less than 1 mm. The cryostat apparatus is a liquid nitrogen boiloff calorimeter system that enables direct measurement of the apparent thermal conductivity (k-value) of the insulation system at any vacuum level between 5 x 10(exp -5) and 760 torr. Sensors are placed between layers of the insulation to provide complete temperature-thickness profiles. The temperatures of the cold mass (maintained at 77.8 kelvin (K)), the sleeve (cold boundary temperature (CBT)), the insulation outer surface (warm boundary temperature (WBT)), and the vacuum can (maintained at 313 K by a thermal shroud) are measured. Plots of CBT, WBT, and layer temperature profiles as functions of vacuum level show the transitions between the three dominant heat transfer modes. For this cryostat apparatus, the measureable heat gain is from 0.2 to 20 watts. The steady-state measurement of k-value is made when all temperatures and the boiloff rate are stable.

Fesmire, J. E.↗

NASA NTRS2003

Opening Loads Analyses for Various Disk-Gap-Band Parachutes

Detailed opening loads data is presented for 18 tests of Disk-Gap-Band (DGB) parachutes of varying geometry with nominal diameters ranging from 43.2 to 50.1 ft. All of the test parachutes were deployed from a mortar. Six of these tests were conducted via drop testing with drop test vehicles weighing approximately 3,000 or 8,000 lb. Twelve tests were conducted in the National Full-Scale Aerodynamics Complex 80- by 120-foot wind tunnel at the NASA Ames Research Center. The purpose of these tests was to structurally qualify the parachute for the Mars Exploration Rover mission. A key requirement of all tests was that peak parachute load had to be reached at full inflation to more closely simulate the load profile encountered during operation at Mars. Peak loads measured during the tests were in the range from 12,889 to 30,027 lb. Of the two test methods, the wind tunnel tests yielded more accurate and repeatable data. Application of an apparent mass model to the opening loads data yielded insights into the nature of these loads. Although the apparent mass model could reconstruct specific tests with reasonable accuracy, the use of this model for predictive analyses was not accurate enough to set test conditions for either the drop or wind tunnel tests. A simpler empirical model was found to be suitable for predicting opening loads for the wind tunnel tests to a satisfactory level of accuracy. However, this simple empirical model is not applicable to the drop tests.

Cruz, J. R.↗

NASA NTRS2013

Evolution of the Shape of Detached GeSi Crystals in Microgravity

A series of GeSi crystal growth experiments are planned to be conducted in the Low Gradient Furnace (LGF) onboard the International Space Station. An objective of these experiments is to understand the mechanisms of detached Bridgman growth, a process in which a gap exists between the growing semiconductor crystal and the crucible wall. Crystals grown without wall contact have superior quality to otherwise similar crystals grown in direct contact with a container, especially with respect to impurity incorporation, formation of dislocations, and residual stress in crystals. Numerical calculations are used to determine the conditions in which a gap can exist. According to crystal shape stability theory, only some of these gap widths will be dynamically stable. Beginning with a crystal diameter that differs from stable conditions, the transient crystal growth process is analyzed. In microgravity, dynamic stability depends only on capillary effects and is decoupled from heat transfer. Depending on the initial conditions and growth parameters, the crystal shape will evolve towards the crucible wall, towards a stable gap width, or towards the center of the crucible, collapsing the meniscus.

Volz, M. P.↗

NASA NTRS2013

Evolution of the Shape of Detached GeSi Crystals in Microgravity

Volz, M. P.↗

NASA NTRS2016

Long-Term Reliability of a Hard-Switched Boost Power Processing Unit Utilizing SiC Power MOSFETs

Silicon carbide (SiC) power devices have demonstrated many performance advantages over their silicon (Si) counterparts. As the inherent material limitations of Si devices are being swiftly realized, wide-band-gap (WBG) materials such as SiC have become increasingly attractive for high power applications. In particular, SiC power metal oxide semiconductor field effect transistors' (MOSFETs) high breakdown field tolerance, superior thermal conductivity and low-resistivity drift regions make these devices an excellent candidate for power dense, low loss, high frequency switching applications in extreme environment conditions. In this paper, a novel power processing unit (PPU) architecture is proposed utilizing commercially available 4H-SiC power MOSFETs from CREE Inc. A multiphase straight boost converter topology is implemented to supply up to 10 kilowatts full-scale. High Temperature Gate Bias (HTGB) and High Temperature Reverse Bias (HTRB) characterization is performed to evaluate the long-term reliability of both the gate oxide and the body diode of the SiC components. Finally, susceptibility of the CREE SiC MOSFETs to damaging effects from heavy-ion radiation representative of the on-orbit galactic cosmic ray environment are explored. The results provide the baseline performance metrics of operation as well as demonstrate the feasibility of a hard-switched PPU in harsh environments.

Ikpe, Stanley A.↗

NASA NTRS2023

Developing a Hybrid Space Suit Simulator as a Research Tool for Assessing Extravehicular Activity Relevant Workload

Suited testing time is limited and hard to come by, expensive, and requires a whole team to operate and monitor the suit; however, pressurized spacesuits are not always necessary for initial developmental efforts or assessment of informatics. The Human Physiology, Performance, Protection & Operations Laboratory (H-3PO) at NASA Johnson Space Center (JSC) is developing a Hybrid Space Suit Simulator (HS3) to support characterization of human performance during planetary surface exploration analogs. The primary goal of HS3 is to create a low cost, modular, and unpressurized suit simulator for use as a research tool which provides relevant physical and cognitive workload approximations with EVA-like immersion during planetary extravehicular activity (EVA) simulations. HS3 consists of a soft suit, communication, thermal control, gloves, boots, helmet, and integrated bioinformatics/sensors. The modular design of HS3 allows it to be modified to support test objectives as needed. HS3 enables H-3PO and NASA to complete critical human health and performance testing to address open risks and knowledge gaps in a timely, repeatable, and controlled manner. Four engineering runs were completed with HS3 as a baseline for capability. General workload was assessed while traversing on a passive treadmill and conducting geology tasks. Liquid cooling temperature, suit temperature, and metabolic rates were collected during one extended three-hour engineering run. For the duration of the engineering run the suit temperature was 26.6 ± 1.58 °C while suit humidity was 53.7 ± 5.11 %. Helmet temperature was higher than suit temperature at 27.8 ± 1.58 °C. Helmet humidity was lower than average suit humidity at 50.12 ± 11.3 °C. The liquid cooling temperature remained stable at 22.4 ± 1.62 °C. Resting metabolic rate was 597 ± 88 BTU/hr while metabolic rate increased during traverse tasks at 1500 ± 319 BTU/hr and geology tasks at 921 ± 129 BTU/hr. Following the engineering runs, a characterization study will be conducted. The subjects will perform EVA-like scenarios in both a shirtsleeve only and donned HS3, consisting of EVA task circuit focused on traversing, geological rock sampling, and task board manipulation. The characterization study will provide data capability for implementing HS3 in analog EVA testing environments.

Monica Hew↗

DOE OSTI2020

High Thermopower in a Zn-Based 3D Semiconductive Metal–Organic Framework

Conductive metal–organic frameworks (c-MOFs) have drawn increasing attention for their outstanding performance in energy-related applications. However, the majority of reported c-MOFs are based on 2D structures. Synthetic strategies for 3D c-MOFs are under-explored, leaving unrealized functionality in both their structures and properties. Here in this paper we report a 3D c-MOF, namely Zn-HAB, designed through topological analysis. Comprising a nitrogen donor linker, hexaaminobenzene, and Zn(II) node, Zn-HAB was found to have microporosity with a band-gap of approximately 1.68 eV. The relatively large band-gap results in a modest conduc-tivity of 0.86 mS cm -1 and a high Seebeck coefficient of 200 μV K -1 at 300 K. The power factor of 3.44 nW m -1 K -2 constitutes the first report of the thermoelectric properties of an intrinsically conductive 3D MOF.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Construction of a Code Verification Matrix for Heat Conduction With Finite Element Code Applications

When establishing the pedigree of a simulation tool, code verification is used to ensure that the implemented numerical algorithm is a faithful representation of its underlying mathematical model. During this process, numerical results on various meshes are systematically compared to a reference analytic solution. The selection of analytic solutions can be a laborious process, as it is difficult to establish adequate code confidence without performing redundant work. In this report we address this issue by applying a physics-based process that establishes a set of reference problems. In this process, code simulation options are categorized and systematically tested, which ensures that gaps in testing are easily identified and addressed. The resulting problems are primarily intended for code verification analysis but may also be useful for comparison to other simulation codes, troubleshooting activities, or training exercises. The process is used to select fifteen code verification problems relevant for the one-dimensional steady-state heat conduction equation. These problems are applicable to a wide variety of simulation tools, but, in this work, a demonstration is performed using the finite element-based nuclear fuel performance code BISON. Convergence to the analytic solution at the theoretical rate is quantified for a selection of the problems, which establishes a baseline pedigree for the code. Not only can this standard set of conduction solutions be used for verification of other codes, but also the physics-based process for selecting problems can be utilized to quantify and expand testing for any simulation tool.

42 ENGINEERING↗

DOE OSTI2020

Spin waves above and below the Verwey transition in TbBaFe 2 O 5

TbBaFe 2 O 5+δ (TBFO) is a mixed valence compound with an antiferromagnetic order (T N =450K) that changes along with the crystal structure and conductivity upon cooling below a Verwey-like transition (TV=280K). This type of double-cell-layered perovskite is useful to study putative charge ordering in fractional valence systems because the crystal structure develops unique sites for the different valence states. While the evolution of the static magnetic structure in the different charge ordered states of TBFO is known, in this study we investigate the effect of charge ordering on the magnetic interactions. Dispersive magnetic excitations measured using single crystal inelastic neutron scattering experiments at T=4K V and T=320K>T V are modeled with linear-spin-wave theory to extract anisotropy and superexchange parameters. Below T V , we observe a sizable magnon gap due to an easy-axis magnetic anisotropy that closes above T V due to the evolution of easy-plane anisotropy. The magnetic interactions are found to be highly three-dimensional and change across T V . Above T V , where the conductivity is greater, a damping term is required to model the spin waves that suggests a coupling to valence fluctuations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Are better combinations of DERs more profitable?: Combinatorial optimization for aggregation of DERs in wholesale electricity markets

Recently, regulatory changes in various countries have enabled the participation of small-scale distributed energy resources (DERs) aggregated in virtual power plants (VPPs) in wholesale electricity markets. The inherent uncertainty and variability of resources comprising VPPs can lead to imbalances between forecasted and metered outputs, potentially resulting in the deficient settlement of generation under imbalance settlement rules. To address this challenge, it is essential to manage variability in the planning phase and uncertainty in the operation phase. Most current research focuses on managing forecasting errors in the operational phase, with insufficient attention given to the planning phase. Here, to bridge this gap, this paper proposes an optimal combination strategy for DERs to maximize the market participation revenue of VPPs by proactively managing variability in the planning phase. To estimate the expected revenue, we conducted analyses for homogeneous and heterogeneous DERs using Monte Carlo simulations and genetic algorithms. Remarkably, the proposed method demonstrated approximately 8 % higher revenue compared to the neighboring group case when considering diversity in DER set configuration with equal proportions of photovoltaics and wind.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2025

Analysis of US Industrial Assessment Centers (IACs) implementation

Industrial energy assessments are a fundamental action toward developing a decarbonization strategy at any level. They provide an understanding of where energy efficiency opportunities exist and help to make informed business decisions about the costs and benefits of implementing sustainable policies and practices. This paper examines the effectiveness of the Department of Energy's Industrial Assessment Centers Program at providing useful energy-efficiency audits as well as the barriers faced by the program and plans for future growth and improvement. This paper presents an analysis of the program between 1981 and 2022, covering 20,290 industrial assessments and 151,198 recommendations, with $2.6 billion of recommended savings. The analysis includes a breakdown of the IAC recommendations and implemented projects based on both the industrial subsectors according to the Standard Industrial Classification code, energy type, and systems evaluated. The results include a 47 % implementation rate, a gap analysis to understand the missed opportunities, and a discussion about reasons for recommendation rejection. A comparison of the IAC Program with other country-level energy auditing or assessment programs was conducted, and suggestions for improving implementation rates were mentioned.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗