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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

An efficient, conservative, time-implicit solver for the fully kinetic arbitrary-species 1D-2V Vlasov-Ampère system

In this paper, we consider the solution of the fully kinetic (including electrons) Vlasov-Ampère system in a one-dimensional physical space and two-dimensional velocity space (1D-2V) for an arbitrary number of species with a time-implicit Eulerian algorithm. The problem of velocity-space meshing for disparate thermal and bulk velocities is dealt with by an adaptive coordinate transformation of the Vlasov equation for each species, which is then discretized, including the resulting inertial terms. Mass, momentum, and energy are conserved, and Gauss's law is enforced to within the nonlinear convergence tolerance of the iterative solver through a set of nonlinear constraint functions while permitting significant flexibility in choosing discretizations in time, configuration, and velocity space. We mitigate the temporal stiffness introduced by, e.g., the plasma frequency through the use of high-order/low-order (HOLO) acceleration of the iterative implicit solver. We present several numerical results for canonical problems of varying degrees of complexity, including the multiscale ion-acoustic shock wave problem, which demonstrate the efficacy, accuracy, and efficiency of the scheme.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

A Relaxed PV Bus Model in Linear Power Flow

The emerging multimodal active energy resource units make it necessary to introduce constant voltage amplitude buses (PV bus) in the operation of modern distribution systems. To enable the analysis of PV bus using linear power flow models, this letter proposes a relaxed PV bus model for solving power flow related problems using an indirect modeling approach. The developed PV bus model can be applied to linear power flow models in both rectangular and polar coordinates. Besides, the approximation error of the relaxed PV bus model can also be controlled and quantified. Lastly, the proposed relaxed PV bus model is validated using different test systems. According to the numerical studies, the maximum error on the PV bus approximation in all case studies is only 0.61%, and the maximum error of the supporting power at the PV buses is 6.5%.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2022

Three-dimensional Skyrme Hartree-Fock-Bogoliubov solver in coordinate-space representation

The coordinate-space representation of the Hartree-Fock-Bogoliubov theory is the method of choice to study weakly bound nuclei whose properties are affected by the quasiparticle continuum space. To describe such systems, we developed a three-dimensional Skyrme-Hartree-Fock-Bogoliubov solver HFBFFT based on the existing, highly optimized and parallelized Skyrme-Hartree-Fock code Sky3D. The code does not impose any self-consistent spatial symmetries such as mirror inversions or parity. The underlying equations are solved in HFBFFT directly in the canonical basis using the fast Fourier transform. To remedy the problems with pairing collapse, we implemented the soft energy cutoff and pairing annealing. The convergence of HFB solutions was improved by a sub-iteration method. The Hermiticity violation of differential operators brought by Fourier-transform-based differentiation has also been solved. Furthermore, the accuracy and performance of HFBFFT were tested by benchmarking it against other HFB codes, both spherical and deformed, for a set of nuclei, both well-bound and weakly-bound.

3D coordinate-space representation↗
DOE OSTI2024

Review of Literature and Utility Commission Proceedings Relevant to Integrated System Planning: Annotated Bibliography Prepared to Support the Washington Utilities and Transportation Commission

In 2024 the Washington State Legislature passed the Decarbonization Act for Large Combination Utilities (Engrossed Substitute House Bill 1589 – the Act). The Act requires a large combination electric and gas utility to conduct integrated system planning supporting electrification and gas system decarbonization, including a reduction in the gas rate base. The utility is required to submit the first integrated system plan (ISP) by January 1, 2027. The requirements are to be developed and adopted by the Washington Utilities and Transportation Commission (UTC) by July 1, 2025. In October 2024 Pacific Northwest National Laboratory (PNNL) and Lawrence Berkeley National Laboratory (LBNL) began providing technical assistance to the UTC to support the ISP rulemaking. PNNL and LBNL have prepared this annotated bibliography of research and reports, and state examples of coordinated gas and electric planning, future of gas, and future of heat proceedings in other U.S. States and one Canadian Province. The items described here have been selected by the authors for their potential relevance to the UTC’s integrated system planning rule discussions.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2025

Evaluating the Impact of Managed EV Charging for Reliable Operation of Bulk Power Systems with High Non-Dispatchable Generation

The growth of electric vehicles (EVs) and variable-generation (VG) sources introduces new challenges for power-system operations. This study introduces a modeling framework and evaluates five EV charging strategies under projected 2040 grid conditions in the Evergy service territory with high non-dispatchable generation. Using realistic EV behavior and generation models, their impacts on system peak demand, ramp rate, and reserve capacity are evaluated. Results show that only the peak-avoidance strategy effectively reduces system peak demand, while decentralized strategies-particularly cost based dynamic charging-can exacerbate peaks due to synchronized user behavior. However, ramp-rate minimization strategy significantly reduce the stress on dispatchable generation achieving the lowest maximum absolute ramp rate (MARR) (56.81 MW) and lowest reserve requirement (2.39 GW). In contrast, unmanaged and TOU random strategies increase the stress on dispatchable generation sources with increased MARR and reserve requirements. These findings highlight the importance of coordinated, system-aware managed charging strategies to ensure reliable and affordable grid operation in the presence of EVs and VG sources.

14 - SOLAR ENERGY↗
DOE OSTI2025

From Electronic Structure to Ion Transport: Photoelectron Spectroscopy and Molecular Dynamics Simulations Reveal the Role of Anions in Lithium Battery Electrolytes

Electrolyte anions are pivotal for lithium battery performance, yet their fundamental electronic structural properties are not well understood. In this work, we employ a combination of negative-ion photoelectron spectroscopy (NIPES), ab initio calculations, and molecular dynamics (MD) simulations to investigate the electronic structures of three representative electrolyte anions. This multiscale approach enables us to elucidate how their intrinsic electronic properties govern anion–solvent interactions in gas-phase clusters, as well as lithium-ion (Li + ) solvation structures and ion transport behavior in the condensed phase. NIPES reveals that difluoro(oxalato)borate (DFOB – ), bis(fluorosulfonyl)imide (FSI – ), and bis(oxalato)borate (BOB – ) all exhibit high electron binding energies, with vertical/adiabatic detachment energies increasing from DFOB – (6.09/5.70 eV) to FSI – (6.80/6.10 eV) to BOB – (6.82/6.40 eV), correlating with enhanced oxidation stability. Ab initio calculations reveal that DFOB – /FSI – –solvent complexes bind Li + ∼ 10 kcal/mol stronger than BOB – series, aligning with the strength of a Li + –anion model. DFOB – exhibits pronounced charge localization on both oxygen and fluorine atoms, enabling their involvement in Li + coordination. In contrast, fluorine atoms in FSI – are largely electron-depleted and remain excluded from direct Li + binding. MD simulations further demonstrate that LiDFOB and LiFSI systems exhibit Li + diffusion coefficients three and five times higher than those of LiBOB across four common solvents. Notably, LiFSI salt in acetonitrile (AN) exhibits the fastest Li + diffusion among 12 electrolyte systems, highlighting the synergistic effect of FSI – and AN in promoting ion mobility. In conclusion, these findings provide a molecular-level understanding of the critical roles of anion and its microsolvation in optimizing Li + diffusion dynamics, once again emphasizing the positioning of FSI – and DFOB – as prime candidates for next-generation electrolytes.

25 ENERGY STORAGE↗
DOE OSTI2022

Solutal-buoyancy-driven intertwining and rotation of patterned elastic sheets

Abstract The intertwining of strands into 3D spirals is ubiquitous in biology, enabling functions from information storage to maintenance of cell structure and directed locomotion. In synthetic systems, entwined fibers can provide superior mechanical properties and act as artificial muscle or structural reinforcements. Unlike structures in nature, the entwinement of synthetic materials typically requires application of an external stimulus, such as mechanical actuation, light, or a magnetic field. Herein, we use computational modeling to design microscale sheets that mimic biology by transducing chemical energy into mechanical action, and thereby self-organize and interlink into 3D spirals, which spontaneously rotate. These flexible sheets are immersed in a fluid-filled microchamber that encompasses an immobilized patch of catalysts on the bottom wall. The sheets themselves can be passive or active (coated with catalyst). Catalytic reactions in the solution generate products that occupy different volumes than the reactants. The resulting density variations exert a force on the fluid (solutal buoyancy force) that causes motion, which in turn drives the interlinking and collective swirling of the sheets. The individual sheets do not rotate; rotation only occurs when the sheets are interlinked. This level of autonomous, coordinated 3D structural organization, intertwining, and rotation is unexpected in synthetic materials systems operating without external controls. Using physical arguments, we identify dimensionless ratios that are useful in scaling these ideas to other systems. These findings are valuable for creating materials that act as “machines”, and directing soft matter to undergo self-sustained, multistep assembly that is governed by intrinsic chemical reactions.

Manna, Raj Kumar (ORCID:0000000322729487)↗
DOE OSTI2021

Saddle point sampling using scaled normal coordinates

The sampling of saddle points (SPs) on a potential energy surface (PES) is critical for describing the dynamics and transport properties of materials. In this paper we propose a saddle point search (SPS) method that enables efficient sampling of practically meaningful SPs around a local minimum by converting the PES to the scaled normal coordinates (SNCs), together with the dimer method. We find that the pathway leading to a SP using SNCs is highly efficient and is independent of the system size. This results in the significantly increased SPS efficiency and the enhanced possibility of a complete catalog of the SPs. In addition, we perform SPSs using the SNCs for the diffusion of a vacancy and a dumbbell in body-centered cubic Fe and demonstrate (1) the required number of system force evaluations for a SPS decreases by at least an order of magnitude, (2) the effects of the system size on the number of force evaluations are greatly decreased, and (3) the effects of the number of atoms involved in the SPS on the probability of finding practically meaningful SPs is mostly eliminated. We also discuss the computational cost of introducing the SNCs. It should be highlighted that the SNCs could also be applied to other minimum-mode following methods, demonstrating the general versatility of the proposed method.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Toward Automated Sampling of Polymorph Nucleation and Free Energies with the SGOOP and Metadynamics

Understanding the driving forces behind the nucleation of different polymorphs is of great importance for material sciences and the pharmaceutical industry. This includes understanding the reaction coordinate that governs the nucleation process and correctly calculating the relative free energies of different polymorphs. Here, we demonstrate, for the prototypical case of urea nucleation from the melt, how one can learn such a one-dimensional reaction coordinate as a function of prespecified order parameters and use it to perform efficient biased all-atom molecular dynamics simulations. The reaction coordinate is learnt as a function of the generic thermodynamic and structural order parameters using the “spectral gap optimization of order parameters (SGOOP)” approach [Tiwary, P. and Berne, B. J. Proc. Natl. Acad. Sci. U.S.A. (2016)] and is biased using well-tempered metadynamics simulations. The reaction coordinate gives insights into the role played by different structural and thermodynamics order parameters, and the biased simulations obtain accurate relative free energies for different polymorphs. This includes an accurate prediction of the approximate pressure at which urea undergoes a phase transition and one of the metastable polymorphs becomes the most stable conformation. Here, we believe the ideas demonstrated in this work will facilitate efficient sampling of nucleation in complex, generic systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Spark Channel Dynamics of Electrostatic Discharges

When two differently-charged objects are brought in close proximity to each other, the resulting high electric fields can cause electron avalanche breakdown of the air gap separating the objects, a process known as electrostatic discharge (ESD). If enough initial charge is stored on the objects, the electrical breakdown can proceed to ionize the air to such a degree that a highly conductive filament of plasma forms in the gap, known as a spark channel. The spark electrically bridges the air gap, resulting in a rapid pulse of current that neutralizes the charge difference. The current pulse produces significant heating of the gas in the spark, resulting in dissociation, ionization, thermal radiation, and hydrodynamic expansion. ESD presents a hazard to electrically-sensitive devices, with consequences such as economic losses (e.g. damaged electronics) or unsafe response (e.g. unintended ignition of flammable gas mixtures, initiation of detonators, etc.). For this thesis, the ESD spark is taken to occur between two conducting electrodes, with the spark channel being axisymmetric in a cylindrical coordinate system centered on the channel. An RLC-type circuit is used for the discharge model of the ESD event. The spark is treated as a time-dependent resistance that is in series with a capacitance, an inductance, and (optionally) a load resistance representing a “victim” component under threat from the ESD event. The primary motivation of this work is to use a numerical hydrodynamic model to understand the energy dissipation and transport processes in the spark. The model consists of the compressible Euler equations of mass, momentum, and energy conservation together with an Eddington/P1 approximation for thermal radiation transport. To close the hydrodynamic system, an equation of state (EOS) was fitted from tabular data for air that accounts for the dissociation and ionization of air species. The hydrodynamic equations are solved using a conservative Lagrangian finite volume method. These partial differential equations are coupled to the circuit equations by calculation of the spark resistance via numerical integration of the electrical conductivity of the channel. Computational results are compared against experimental measurements of discharge current and radial density of the spark channel.

42 ENGINEERING↗
DOE OSTI2024

Best Practices for Resilience in Smart Grid-Interactive Efficient Buildings

The Federal Energy Management Program (FEMP) supports federal agencies' energy decisions with information and guidance on design, funding, and operations to ensure federal buildings are efficient and resilient. The modernization of building infrastructure and the evolution of buildings to support decarbonization involves complex implementation of multiple components across several systems. This includes energy-efficient equipment, on-site energy generation and storage systems, and control systems. These systems have operational modes that can operate more efficiently if they are able to behave responsively to the conditions of the electrical grid. These grid-interactive efficient buildings (GEB) allow facilities to manage power demand according to operational constraints and market signals issued by grid operators. With proper design and planning, these same capabilities have the potential to enable building and facility resilience - coordinating with microgrids, maintaining power on critical circuits to sustain essential operations, and monitoring building health and safety status during an outage. By managing the load of buildings, GEBs can also reduce the cost of backup generation and make better use of renewable power sources on site. This document outlines some of the processes and considerations to guide the design and operation of GEBs in ways that promote facility resilience.

building decarbonization↗
DOE OSTI2022

Translator Plan: A Coordinated Vision for Fiscal Years 2023-2025

Translators serve a unique role in the U.S. Department of Energy (DOE)’s Atmospheric Radiation Measurement (ARM) user facility, offering scientific input through various leadership and service roles. The Translators direct the creation of value-added products (VAPs) and analysis tools that make ARM measurements more accessible to the scientific community. Translators also serve as liaisons between users and the ARM infrastructure, collecting information about priorities and communicating ARM data and services. A key group focus is supporting the DOE Atmospheric System Research (ASR) program scientists and ASR’s efforts towards a process-level understanding of cloud-aerosol interactions, and in reducing uncertainty in global climate model projections. The ARM Translator Group (Table 1) consists of the five Translators, a representative of software development, and one from the Data Quality Office (DQO). Additionally, the ARM Engineering and Process Manager participates in this group and provides input and direction from ARM and its programmatic priorities.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

High-Resolution Regional Atmosphere–Ocean–Wave Coupled Simulations of Hurricane Henri (2021)

To explore the integrated effects of ocean and ocean surface wave related physical processes on tropical cyclone simulations, a set of three model simulations is performed. * In experiment 'A', the event is modeled using the Weather Research Forecasting (WRF) model alone with prescribed Sea Surface Temperature (SST) at 6-hour intervals. * In experiment ‘AO,’ WRF is coupled with the Finite Volume Community Ocean Model (FVCOM), enabling variable exchange between atmosphere and ocean, but without considering ocean surface wave-related physical processes. * In experiment ‘AOW’, WRF, FVCOM, and Simulating WAves Nearshore (SWAN) exchange variables with each other every hour through the OASIS3-MCT Coupler to allow direct and indirect atmosphere-ocean-wave interactions. * Observational data are also included in this dataset (Dropsonde, HRD-Radar, NDBC_wave). All simulations are initialized at 18:00 UTC on August 19, 2021, within a domain encompassing the western North Atlantic Ocean. The atmospheric domain features a horizontal resolution of 3 km. The ocean domain, which covers a substantial portion of the WRF ocean domain, employs an unstructured triangular grid with resolutions ranging from 3 km near the coast to 9 km in the open ocean, effectively resolving the complex coastline of the U.S. Northeast Coast. Initial and boundary conditions for the atmosphere model are obtained from the 6-hourly 0.25° NCEP (National Centers for Environmental Prediction) Global Forecast System (GFS; NCEP, 2015) data. These CSV files are derived from the NetCDF files in the c0 dataset. Unlike the original format, where geographic coordinates were stored in a separate file, each CSV now embeds the corresponding latitude and longitude values alongside the measured or simulated variables.

17 WIND ENERGY↗
DOE OSTI2023

Quick Talk: Resilient Communities, Maryland

Groundswell, Inc., in partnership with the Maryland Energy Administration (MEA), Ayika Solutions, the National Renewable Energy Lab (NREL), and the Baltimore Office of Sustainability, is advancing a vision for resilient, community-centered energy systems in Maryland. This effort aligns with Groundswell's commitment to a clean energy economy that equitably benefits all communities, closing gaps in representation, wages, and access to wealth generation, savings, and local jobs within a diverse energy supply chain. Project Vision and Objectives The project emphasizes "energy resilience," defined as a community’s capacity to anticipate, adapt to, and swiftly recover from power disruptions through inclusive planning and technical solutions. The approach centers on Resilience Hubs—designated community facilities equipped to support residents before, during, and after power-related disruptions. These hubs offer emergency resources, coordinate communications, and deliver essential services while reducing carbon emissions, ultimately enhancing residents' quality of life. Additionally, Resilience Hubs foster social connections, support disaster preparedness, and provide spaces for community programming and everyday use. The goals of Resilient Communities Maryland include: Developing a replicable framework for community energy resilience, applicable beyond Maryland. Defining community-led indicators of social impact and resilience. Establishing equitable decision-making processes in project design and implementation. Informing MEA of practical, community-based resilience strategies to shape future state initiatives. Approach Groundswell and its partners prioritize collaborative engagement with local stakeholders, ensuring that solutions are responsive to each community's unique needs. By integrating feedback from residents, local organizations, and government entities, the team has developed a holistic model for resilience that balances immediate benefits, such as improved emergency response, with long-term gains in social equity and environmental sustainability. Key Outcomes This initiative has produced valuable resources and insights, including: A Community Energy Resilience Framework: Designed to guide other communities in establishing energy resilience strategies tailored to their specific needs. Case Studies: Documenting best practices and lessons learned from pilot projects to serve as models for future resilience efforts. Community-Driven Impact Metrics: Highlighting the positive social impacts that resilience initiatives can bring, such as improved social connectedness and local decision-making power. Recommendations for MEA: Offering evidence-based insights to inform policies and funding opportunities that support resilient energy infrastructure in vulnerable communities. Next Steps Groundswell's final report will detail findings, including the potential for scaling resilience hubs across Maryland and other regions, with a focus on equitable access and community-driven outcomes. This project underscores the importance of aligning energy resilience with social equity, reinforcing community agency, and building systems that withstand and recover from future challenges effectively and sustainably.

14 SOLAR ENERGY↗
DOE OSTI2024

Binding of Sulfates and Water to Monovalent Cations

The binding of the sulfate ligand group to monovalent cations in the presence of water is important for many systems. To understand the structure and energetics of sulfate complexes, we use density functional theory to study ethyl sulfate binding to the monovalent cations Li + , Na + , and K + , and to water. The free energies of binding and optimal structures are calculated for a range of the number of ethyl sulfates and waters. Without water, the most optimal structure for all the cations is bidentate binding by two ethyl sulfates, yielding a 4-fold coordination. With water, the lowest free energy structures also have two ethyl sulfates, but the coordination varies with cations. For complexes with water, the four oxygen atoms in the sulfate group enable multiple binding geometries for the cations and for hydrogen bonding with water. Many of these geometries differ in free energy by only a small amount (1–2 kcal/mol), meaning there will be multiple binding configurations in bulk solution. In comparison to the optimal structures for binding to the carboxylate group, there is more variation for binding to the sulfate group as a function of cation type and the number of waters. Further, the polarization of the atoms is significant and varies among the sulfate oxygen atoms. The water oxygen charge is often larger than that of sulfate oxygen, which plays a role in the preference for monodentate ligand binding to cations in the presence of water.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Mott transition and correlation effects on strictly localized states in an octagonal quasicrystal

Flat-band systems have attracted significant attention as platforms for studying strongly correlated electron physics, where the dominance of electron-electron interactions over kinetic energy gives rise to a variety of emergent phenomena. Quasicrystals are compelling systems for studying these phenomena as they host degenerate strictly localized states at zero energy due to perfect destructive interference patterns. In this study, we use the slave-rotor mean-field approach to investigate the effects of electron interactions within the Hubbard model on the Ammann-Beenker quasicrystal. The phase diagram characterizing metallic and Mott insulator regions indicates a first-order phase transition. Our analysis shows that the local coordination number affects the local quasiparticle weight, displaying varying metallicity across the sites. Furthermore, we focus on the strictly localized states that arise in the noninteracting limit. We find that interactions and deviation from particle-hole symmetry induce spectral splitting, broadening, and partial delocalization of the localized states, depending on the local environment. In particular, certain localized states with higher coordination numbers remain more robust compared to others. Finally, our results highlight the critical role of local geometry in shaping correlation effects in flat-band quasicrystals.

Mott insulators↗
DOE OSTI2020

Asset Management: Beyond 2020

This Asset Management Beyond 2020 document provides: (1) an introduction to asset management (AM) and an asset management system (AMS), along with insights to next steps, (2) an overview of the International Standards Organization (ISO) 55000 series documents, (3) an overview of the ISO 55001 gap analysis of Center 4700/4800 ("Facilities") organizations at Sandia National Laboratories, hereafter referred to as Sandia, with observations, gaps, and gap closure recommendations, and (4) an asset management architecture (AMA) recommendation aligned with the ISO 55001. The AMS and the AM are different but related. ISO 55000 cites AMS as "a management system for AM" to "direct, coordinate, and control AM activities." ISO 55000 cites AM as translating "the organizational objectives into technical and financial decisions, plans and activities."1 Essentially, the AMS begins with all levels of leadership to enable a structured and consistent approach to AM culminating in lifecycle asset management excellence.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2021

Why Regional and Long-Haul Trucks are Primed for Electrification Now

Zero emission freight trucks are needed to both improve public health and reduce global greenhouse gas emissions but at the same time are generally believed to be uneconomical. However, recent dramatic declines in battery prices and improvement in their energy density have created opportunities for battery-electric trucking today that were seldom anticipated just a few years ago. At the current global average battery pack price of $135 per kilowatt-hour (kWh) (realizable when procured at scale), a Class 8 electric truck with 375-mile range and operated 300 miles per day when compared to a diesel truck offers about 13% lower total cost of ownership (TCO) per mile, about 3-year payback and net present savings of about US $200,000 over a 15-year lifetime. This is achieved with only a 3% reduction in payload capacity. Even this small penalty can be reversed cost-effectively through light-weighting, in any case, only matters for a small fraction of trucks which regularly utilize their maximum payload. Electric trucks appear poised to also meet the performance demands for a large share of regional and long-haul trucking today. The estimated average distance traveled between 30- minute driver breaks is 150 miles and 190 miles for regional-haul and long-haul trucks respectively in the US. Thirty minutes of charging using 500 kW or mega-Watt scale fastchargers would add sufficient range without impairing operations and economics of freight movement. However, as with almost any clean technology, higher upfront capital costs of both vehicles and charging infrastructure are major barriers when electric trucking is in its infancy. Without strong policy support, coordinated investments in both vehicle manufacturing and fuel infrastructure will not be forthcoming on the scale needed to harness the true potential of battery electric trucks.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗