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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 217 records · Page 12

Technical, economic, and load-following capabilities assessment of grid-connected geothermal and geothermal-solar hybrid systems

The technical and economic performance as well as the load-following capabilities of grid-connected geothermal hybrid systems were assessed in this work. The analyzed geothermal hybrid configuration is composed of a binary geothermal plant integrated with a concentrating solar-thermal system and underground thermal energy storage (UTES) through a primary heat exchanger. Physics-based models for the hybrid system for plant generation capacities of 1, 25, and 50 MW were developed from validated models for each subsystem. Also, an economic model was developed that accounts for different hybrid system capabilities, solar field sizes, and thermal storage duration. The advantage of the geothermal hybrid system was assessed by comparing the performance with the baseline benchmark geothermal plant with a similar configuration and generation capacity. It was found that hybridizing geothermal plants with concentrating solar and thermal energy storage not only improves the thermal efficiency by up to 8 percentage points when additional heat from the solar-UTES loop rises the evaporator temperatures from 70 to 125 °C, but also enhances the load-following capability for the geothermal plant, which can meet a typical residential load profile with a power rate of change 0.25 kW/s with an absolute error under 13 kW for a 1 MW plant. Other benefits of hybridization include resource preservation and a potential LCOE reduction of up to 56% for a 50 MW geothermal hybrid plant having a 50% solar share, a 1.4 solar multiple, and 24-h storage capacity. The results presented in this work demonstrate that hybridizing geothermal systems transforms them into a flexible and cost-effective solution for addressing the dynamic requirements of modern electric grids.

15 GEOTHERMAL ENERGY↗

Accurate numerical simulations of open quantum systems using spectral tensor trains

Decoherence between qubits is a major bottleneck in quantum computations. Decoherence results from intrinsic quantum and thermal fluctuations as well as noise in the external fields that perform the measurement and preparation processes. With prescribed colored noise spectra for intrinsic and extrinsic noise, we present a numerical method, Quantum Accelerated Stochastic Propagator Evaluation (Q-ASPEN), to solve the time-dependent noise-averaged reduced density matrix in the presence of intrinsic and extrinsic noise. Q-ASPEN is arbitrarily accurate and can be applied to provide estimates for the resources needed to error-correct quantum computations. We employ spectral tensor trains, which combine the advantages of tensor networks and pseudospectral methods, as a variational ansatz to the quantum relaxation problem and optimize the ansatz using methods typically used to train neural networks. Here, the spectral tensor trains in Q-ASPEN make accurate calculations with tens of quantum levels feasible. We present benchmarks for Q-ASPEN on the spin-boson model in the presence of intrinsic noise and on a quantum chain of up to 32 sites in the presence of extrinsic noise. In our benchmark, the memory cost of Q-ASPEN scales as a low-order polynomial in the size of the system once the number of system states surpasses the number of basis functions used in the spectral expansion.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Differentiable hybrid neural network approach for enhancing reactor dynamics simulations

Reactor dynamics simulations provide essential insights into the time-dependent behavior of nuclear reactors under various operating conditions. However, high-fidelity simulations can be computationally intensive, requiring significant computational resources. Here, to address this challenge, this study employs a differentiable hybrid model that utilizes neural networks as a corrector to enhance the performance of a low-fidelity simulation, aligning its predictions with those of a high-fidelity simulation. Low-fidelity and high-fidelity simulations were obtained by adjusting the mesh size in the System Dynamics Analysis Tool. The differentiable hybrid model was trained in two approaches: time-step-wise and sequence-wise. It was then applied to simulate various transients in a molten salt reactor. Its performance was evaluated by comparing its responses to transients against those of the high-fidelity simulation. An additional approach was performed using a data-driven model to correct the low-fidelity simulation. In comparison, the differentiable hybrid model showed significant improvements in transient prediction, effectively addressing the limitations of the low-fidelity simulations. The results highlighted the robustness of the differentiable hybrid model in both training approaches. It delivered simulations that were at least 3.8 times faster than high-fidelity models. In the time-step-wise approach, it achieved at least a 39% improvement in accuracy. In the sequence-wise approach, it showed at least an 81% accuracy improvement over the full transient. This approach offers a promising path for improving computational efficiency without compromising accuracy in nuclear reactor simulations, making it suitable for real-time digital twin applications.

42 - ENGINEERING↗

Strongly nonlinear wave propagation in elasto-plastic metamaterials: Low-order dynamic modeling

Nonlinear elastic metamaterials are known to support a variety of dynamic phenomena that enhance our capacity to manipulate elastic waves. Since these properties stem from complex, subwavelength geometry, full-scale dynamic simulations are often prohibitively expensive at scales of interest. Prior studies have therefore utilized low-order effective medium models, such as discrete mass-spring lattices, to capture essential properties in the long-wavelength limit. While models of this type have been successfully implemented for a wide variety of nonlinear elastic systems, they have predominantly considered dynamics depending only on the instantaneous kinematics of the lattice, neglecting history-dependent effects, such as wear and plasticity. Here, to address this limitation, the present study develops a lattice-based modeling framework for nonlinear elastic metamaterials undergoing plastic deformation. Due to the history- and rate-dependent nature of plasticity, the framework generally yields a system of differential-algebraic equations whose computational cost is significantly greater than an elastic system of comparable size. We demonstrate the method using several models inspired by classical lattice dynamics and continuum plasticity theory and explore means to obtain empirical plasticity models for general geometries, thereby gaining insight into the influence of microstructural plasticity on effective material performance, which can be used to improve the design of nonlinear mechanical metamaterials.

Dynamic simulation↗

Soft Nanoconfinement Nucleates and Stabilizes Ultrasmall Amorphous Calcium Carbonate from Aggregation

Organisms use soft confinement structures, such as vesicles and compartments, to direct the nucleation of calcium carbonate (CaCO 3 ) and its subsequent processes during biomineralization. Despite recent efforts elucidating confinement’s effects on CaCO 3 polymorph selection, we still poorly understand how the size and distribution of CaCO 3 are controlled within soft confinement. Here, using a size-controlled nanoemulsions system made from isooctane, Span 80, Tween 80, and aqueous solutions, we studied CaCO 3 formation in soft confinement. Small angle X-ray scattering (SAXS) confirmed that a 72 nm aqueous core in nanoemulsions served as the confined space for CaCO 3 formation. Unlike the ~ 50 nm CaCO 3 particles that formed in the unconfined solution, small angle neutron scattering (SANS) and transmission electron microscope (TEM) showed that ultrasmall and amorphous calcium carbonate precipitated within soft confinement and did not exhibit any aggregation/coalescence of nanoparticles even after 24 hrs of reaction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Association Kinetics for Perfluorinated n -Alkyl Radicals

Radical-radical reaction channels are important in the pyrolysis and oxidation chemistry of perfluoroalkyl substances (PFAS). In particular, unimolecular dissociation reactions within unbranched n-perfluoroalkyl chains, and their corresponding reverse barrierless association reactions, are expected to be significant contributors to the gas-phase thermal decomposition of families of species such as perfluorinated carboxylic acids and perfluorinated sulfonic acids. Unfortunately, experimental data for these reactions are scarce and uncertain. Furthermore, obtaining reliable theoretical predictions for such reactions is a laborious and computationally intensive task. Here, in this work, the chemical kinetics of the various association/decomposition reactions producing/decomposing the C 2 -C 4 series of unbranched n-perfluoroalkanes (C 2 F 6 , C 3 F 8 , and C 4 F 10 ) are examined using state-of-the-art ab initio transition-state-theory-based master-equation calculations. The variable-reaction-coordinate transition-state theory (VRC-TST) formalism is employed in computing the microcanonical and canonical rates for the association reactions. Reaction thermochemistry is obtained via composite quantum chemistry calculations and the laddering of error-canceling reaction schemes via a connectivity-based hierarchy approach employing ANL1/ANL0-style reference energies. Lennard-Jones collision model parameters for the considered systems were estimated by a direct dynamics approach, and collisional energy transfer parameters were obtained from analogies to systems of similar size and heavy-atom connectivity. A one-dimensional master equation approach was used to convert the microcanonical rate coefficients from the VRC-TST analysis into temperature- and pressure-dependent rate constants for the association reactions and the reverse dissociation reactions. The data are reported in standardized formats for usage in comprehensive chemical kinetic models for PFAS thermal destruction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

buhito

buhito is a Python library for graph analysis and machine learning. Graphs can represent networks with objects as nodes and their relationships as edges. buhito focuses on graphlet methods that study graphs through enumerating their component subgraphs to enable interpretable and fast models of complex systems. The package provides tools for different algorithmic designs for computing, analyzing, and applying graphlets to research problems such as machine learning, data compression, and anomaly detection in graph-structured data. A central feature is performing decomposition data analysis on graphs for machine learning models. Implemented in Python and built upon open-source scientific libraries such as NetworkX, NumPy, and SciPy, buhito provides high-performance methods for researchers exploring the mathematical and computational foundations of graphlet analysis applicable to systems of different sizes.

Pimonova, Yulia↗

Addressing the Split Incentive Challenge for Enhanced Solar Adoption in Multifamily Rental Properties [Abstract]

The split incentive problem is particularly pronounced in rental markets, where landlords prioritize investments that directly increase property value or rental income. Since energy savings from solar photovoltaic (PV) systems primarily benefit tenants, landlords may perceive little return on investment unless mechanisms exist to recapture some of the financial gains. The primary objective of this project is to develop a publicly available, web-based tool to analyze the U.S. Department of Energy’s ResStock database, which models the U.S. residential building stock. The tool allows users to filter buildings by location, type, HVAC system, square footage, and other characteristics, and outputs typical electric load profiles. By leveraging location-specific electric load data, Fram Energy aims to advance business strategies that address the split incentive barrier and promote the adoption of solar PV installations in rental properties. In addition, a machine learning model will be developed to weigh the marginal contribution of building features across the dataset in predicting electricity demand, supporting guided decision making in forecasting electric load profiles. Lastly, based on each building’s location, load profile, and utility’s electricity rate, an optimized solar photovoltaic array and battery energy storage system will be sized to provide energy arbitrage opportunities.

14 SOLAR ENERGY↗

Stochastic Error Cancellation in Analog Quantum Simulation

Analog quantum simulation is a promising path towards solving classically intractable problems in many-body physics on near-term quantum devices. However, the presence of noise limits the size of the system and the length of time that can be simulated. In our work, we consider an error model in which the actual Hamiltonian of the simulator differs from the target Hamiltonian we want to simulate by small local perturbations, which are assumed to be random and unbiased. We analyze the error accumulated in observables in this setting and show that, due to stochastic error cancellation, with high probability the error scales as the square root of the number of qubits instead of linearly. We explore the concentration phenomenon of this error as well as its implications for local observables in the thermodynamic limit. Moreover, we show that stochastic error cancellation also manifests in the fidelity between the target state at the end of time-evolution and the actual state we obtain in the presence of noise. This indicates that, to reach a certain fidelity, more noise can be tolerated than implied by the worst-case bound if the noise comes from many statistically independent sources.

Analog quantum simulation↗

Addressing the split incentive challenge for rooftop solar PV and battery energy storage in multifamily rental buildings (CRADA 638 Final Report)

This project advances the understanding of how roof solar PV systems and battery energy storage systems (BESS) can be effectively deployed in multifamily residential buildings, a sector that has historically faced barriers due to misaligned incentives between landlords and tenants. By leveraging high-resolution building stock data and simulation tools, the research demonstrates how energy consumption patterns vary across building types, climates, and occupant characteristics, and how these variations influence the optimal sizing and operation of distributed energy resources. A key contribution is the development of a publicly accessible, web-based tool named RESIDE (Residential Energy Systems & Infrastructure Data Evaluation) that allows users to explore building energy use and evaluate solar and battery configurations without requiring specialized expertise. This significantly lowers the barrier to entry for stakeholders such as property owners, utilities, and policymakers. From a technical perspective, the project shows that integrating rooftop solar PV with battery energy storage can substantially reduce electricity costs and peak demand through strategies such as energy arbitrage and peak shaving. The modeling framework incorporates real-world constraints, including time-of-use electricity pricing and battery degradation, providing realistic and actionable insights. Economically, the results indicate that properly sized systems can deliver meaningful cost savings, improving the feasibility of energy investments in multifamily housing. More broadly, the project benefits the public by supporting the transition to affordable and reliable energy, particularly in rental multifamily housing where adoption has traditionally lagged.

14 SOLAR ENERGY↗

Basin & Range Investigation for Developing Geothermal Energy

Hidden geothermal systems represent a potentially prolific energy resource that could support critical U.S. public and government energy priorities. Basin and Range Investigations for Developing Geothermal Energy (BRIDGE) addressed some the challenges associated with hidden system exploration by prioritizing cost-effective exploration early on through strategic workflow and informed decision-making that mitigates early risk and shifts resources to later exploration stages (e.g., drilling). Sandia National Laboratories partnered with U.S. Navy Geothermal Office, Geologic Geothermal Group, and independent consultants, with additional collaboration with U.S. Geological Survey and private industry. The primary tool of the BRIDGE project was to deploy a regional-scale airborne electromagnetic method to investigate the shallow resistivity structure in areas with high prospectivity. This was followed up at several prospects by a multidisciplinary exploration approach, including additional geologic, geophysical and geochemical studies. A central tenet to the BRIDGE methodology is that zones of low resistivity frequently occur over geothermal systems in the Basin and Range, and when paired with other data constraints, imaging these zones can enable discovery of these systems. In addition to exploring greenfield areas (i.e., Grover Point), the BRIDGE project also flew HTEM resistivity surveys over known geothermal systems including those with established power plants (Don A. Campbell and Salt Wells) and prospects that are known to the literature but remain undeveloped, at least in part, due to a lack of understanding on the location of their producible reservoirs. BRIDGE produced a comprehensive set of data from prospects identified in the Nevada Play Fairway Analysis along with conceptual models for top ranking prospects, wherein all of the observations are used to inform an interpreted model of the system. These models present a range of possible system parameters such as temperature and size, and they are further informed by system analogues in the Basin and Range province and elsewhere. The results of this work leave space for further exploration that may now occur at prospects ‘down the list’ rather than distribution exploration resources evenly across all prospects.

15 GEOTHERMAL ENERGY↗

Three-Dimensional Grid Visualization for Planning Activities: A Dubai Case Study

National Laboratory of the Rockies (NLR), in collaboration with the Dubai Electricity and Water Authority (DEWA) and Infra-X, has undertaken the Energy Visualization Analysis Project. The aim of this project is to enhance analytical and 3D visualization capabilities for distribution network planning and renewable energy integration. As modern grid continues to evolve with large-scale solar PV deployment and emerging distributed energy resources (DERs), the ability to effectively analyze, visualize, and communicate complex grid behaviors has become increasingly critical. The project focuses on developing empirical use cases based on real distribution feeder data and engineering workflows, ensuring the outcomes are directly aligned with operational environment. Through time-series power flow simulations and nodal hosting capacity analysis, the study quantifies the impacts of high PV penetration on voltage and thermal limits within representative 11 kV feeders. These analyses identify specific nodes and conditions where DER integration challenges arise. Furthermore, a Battery Energy Storage System (BESS) optimization algorithm was applied to determine the optimal size and placement of storage systems that can mitigate network constraints and enhance hosting capacity. The comparative results between base-case and BESS-augmented scenarios clearly demonstrate improvements in network stability and load management efficiency. In parallel, the NLR team developed an immersive 3D visualization framework, enabling interactive exploration of grid simulations using commodity head-mounted display (HMD) systems. This framework transforms conventional 2D simulation data into spatially intuitive visual environments - allowing engineers to analyze feeder conditions, PV hosting potential, and BESS effects in real time. This report represents the first foundational phase in establishing a visualization-driven analytical ecosystem. It provides a methodological foundation for data integration, visualization architecture, and simulation-based decision support, paving the way for large-scale adoption of immersive visualization across DEWA's Smart Grid Initiative, R&D activities, and future network resilience studies.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Influence of disorder on antidot vortex Majorana states in three-dimensional topological insulators

Topological insulator/superconductor two-dimensional heterostructures are promising candidates for realizing topological superconductivity and Majorana modes. In these systems, a vortex pinned by a prefabricated antidot in the superconductor can host Majorana zero-energy modes (MZMs), which are exotic quasiparticles that may enable quantum information processing. However, a major challenge is to design devices that can manipulate the information encoded in these MZMs. One of the key factors is to create small and clean antidots, so the MZMs, localized in the vortex core, have a large gap to other excitations. If the antidot is too large or too disordered, the level spacing for the subgap vortex states may become smaller than temperature. In this paper, we numerically investigate the effects of disorder, chemical potential, and antidot size on the subgap vortex spectrum, using a two-dimensional effective model of the topological insulator surface. Our model allows us to simulate large system sizes with vortices up to 1.8 µ⁢m in diameter (with a 6 nm lattice constant). We also compare our disorder model with the transport data from existing experiments. As a result, we find that the spectral gap can exhibit a nonmonotonic behavior as a function of disorder strength, and that it can be tuned by applying a gate voltage.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Spot size measurement of a deuterium–tritium dense plasma focus using neutron radiography

Neutron radiography is a technique uniquely suited to applications in nuclear diagnostics, non-destructive testing, and subcritical experiments. The spatial resolution of neutron radiographs is degraded by optical blur in the imaging system and the neutron source size, where the ideal source is point-like to optimize the point-spread function. A potential neutron source for radiography is the dense plasma focus (DPF), a coaxial Z-pinch that produces thermonuclear and beam-target neutrons. To assess if the source size is suitable for radiography, a neutron imaging system was used to measure the source size of the 4 MA Sodium DPF at the Nevada National Security Site operating with deuterium–tritium gas-fill. The source size was measured using the edge-spread function of tungsten objects, each having a rolled (convex) edge. The spot size was found to be 7–12 mm full-width at half-max (FWHM) assuming a Gaussian source, though comparison is presented for Lorentzian and Bennett distributions. The average FWHM was found to be 8.6 ± 1.2 mm vertically and 10.8 ± 1.2 mm horizontally with respect to the image plane, averaging over varied edges and alignments. The results were sensitive to source alignment and edge metrology, which introduced notable uncertainties. These results are consistent with separate experimental measurements as well as magnetohydrodynamics simulations of this DPF, which suggest that neutron production can originate from pinches ∼5–7 mm off-axis. These results suggest that the DPF should be used for radiography at low magnification (M < 1) where spot size does not dominate spatial blur.

47 OTHER INSTRUMENTATION↗

Membrane-based Ionic Liquid Absorption System for Ultra-Efficient Dehumidification and Heating

The project team – comprising the University of Florida (UF), GTI Energy, and Modine Manufacturing – sought to develop a highly efficient heat-powered absorption cycle with combined dehumidification and heat pumping. This DOE-supported project advanced the technology from a TRL of 3 to 6, culminating in the development of a 1,000 CFM system. Key innovations implemented in the system addressed the low efficiency, size, cost, and reliability challenges of conventional absorption cycles. Specifically, the system was enabled by: (1) a semi-open cycle that allowed simultaneous dehumidification and heat recovery, (2) non-crystallizing ionic liquids (ILs) that enabled “double-effect” operation at elevated temperatures without the need for costly control equipment, (3) a compact membrane-based absorber that confined the IL and directly cooled it to achieve low dew points, and (4) a novel, highly integrated desorber–condenser assembly that reduced size, weight, and cost. The technology was developed with commercial HVAC applications in mind, particularly for separate sensible and latent cooling (SSLC), an innovation aimed at achieving independent and more efficient humidity control.

42 ENGINEERING↗

Supersaturation, Nucleation, and Phase Separation of Mesoscopic Systems

Supersaturation, nucleation, and phase separation are ubiquitous phenomena of great interest in both science and industry. However, a unified, quantitative understanding of these phenomena has yet to be achieved for mesoscopic systems. Here, we present a set of general equations that determine the monomer saturation degree, the size distribution, and the free energy of mesoscopic systems, as well as their phase-transition conditions. These equations reveal that, under supersaturation, the largest cluster size (LCS) is an important state variable; the supersaturation degree decreases with the LCS, approaching unity in the macroscopic limit. We identify the critical supersaturation, at which the nuclei undergo the phase transition to form large crystals. Below this critical supersaturation, the nucleus size distribution is either a unimodal function or a monotonically decreasing function of size, depending on the system and temperature. We also predict the most probable nucleus size and the direction of spontaneous changes of the LCS. Our theory provides a unified, quantitative explanation of the nucleus-size-distribution across six different systems, including nanoparticles and biological condensates. This work serves as a general theoretical framework useful for understanding and designing nucleation and phase transitions of mesoscopic systems.

Kang, Jingyu↗

Similarity Metric for Data Optimization and Efficient Training of Reactive Machine Learning Force Fields for Hydrocarbon Radiolysis

Radiolysis is a common approach to sterilize polymers, chemically modify them for upcycling, and accelerate their decomposition for recycling purposes. Reactive molecular dynamics (MD) simulations provide a powerful tool to generate atomic-level trajectories of the reactive processes and quantify radiolytic chemical degradation pathways. For this, machine learning (ML) surrogate models for reactive force fields with quantum mechanical accuracy are now widely used, which require ML training data sets that can provide information on atomic environments for target chemical systems. However, radiolysis chemistry can be highly complex and diverse, which poses significant challenges for generating training data to parametrize ML models. In this regard, we developed a method for optimizing the training data set using a cosine similarity metric to help guide training set selection for radiolysis of polyethylene, a model hydrocarbon polymer, as well as to enhance the transferability of our reactive ML force field (MLFF) to a variety of molecular and polymeric systems. Our approach performs atom-by-atom comparisons between local atomic environments to pinpoint important data points associated with rare and localized events, such as radiolysis damage within structures. We apply this approach to train the Chebyshev Interaction Model for Efficient Simulation (ChIMES) MLFF model, which expresses the atomic interaction potentials in terms of linear combinations of many-body Chebyshev polynomials. We first show that our method can reduce our training set size by ∼70% while improving overall accuracy compared to more standard MD model fitting approaches. We then validate our optimum model against diverse hydrocarbon simulation data, including simple alkanes and systems with unsaturated carbon bonds, over a wide range of thermodynamic conditions. Finally, we use our ChIMES model to perform MD simulations of radiolytic damage with large-scale systems that help avoid system size effects. Overall, our approach yields an MD force field that retains most of the accuracy of the underlying quantum method while yielding many orders of improvement in computational efficiency. In conclusion, our efforts will have impact on future hydrocarbon polymer radiolysis studies, where the chemical details of the polymer–radiation interactions can have a strong effect on the resulting products observed in experiments.

Hydrocarbons↗

Sizing and Location Selection of Medium‐Voltage Back‐to‐Back Converters for DER‐Dominated Distribution Systems

Medium‐voltage back‐to‐back (MVB2B) converters can connect two distribution systems and quantifiably transfer power between them. This function can enable the MVB2B converter to exchange distributed energy resource (DER)‐generated power between two systems and bring significant value to enhancing distribution system DER adoption. Our previous work analysed and demonstrated the value MVB2B converter can bring to DER integration. As continuous work, this paper presents a methodology that helps address the MVB2B converter sizing and location selection problem in distribution systems with high DER penetrations. The proposed methodology aims to address three critical problems for MVB2B converter implementation in the real world: (1) which distribution systems are better to be connected, (2) what converter size is appropriate for connecting the distribution systems, and (3) where the optimal connection points are in the systems for connecting the MVB2B converter. The proposed methodology has been demonstrated by case studies that include various scenarios involving distribution systems with different dominated load types and high photovoltaic penetrations. The results demonstrate that selecting the optimal converter size based on net revenue and time of return considerations leads to a balance between maximizing energy savings and minimizing financial payback periods. Furthermore, feeder pair selection based on load profile standard deviation effectively identifies systems that derive the greatest value from MVB2B integration. Finally, an optimized connection point selection approach using a voltage load sensitivity matrix ensures minimal system impact while facilitating efficient power exchange. These findings provide practical insights for the real‐world deployment of MVB2B converters to enhance DER hosting capacity and improve grid resilience.

14 SOLAR ENERGY↗