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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Long-Term Scenarios of Transportation Decarbonization

Achieving a net-zero emissions economy by 2050 requires aggressive curbing of transportation emissions, currently the largest source of U.S. greenhouse gas (GHG) emissions and the fastest growing source of emissions in many countries. Transportation, a heterogeneous sector with many different passenger and freight travel modes and applications, will require a portfolio of solutions to decarbonize. To inform how to achieve significant emissions reductions in U.S. passenger and freight mobility, researchers used the Transportation Energy and Mobility Pathway Options (TEMPO) model to explore many transformation pathways under expert-informed bounding ranges of assumptions on future travel behavior, technology advancements, and policies. Researchers performed more than 2,000 simulations to explore possible transformation pathways and found that a combination of technological, behavioral, and policy strategies enables a staggering 89% reduction in transportation GHG emissions by 2050. Key is the rapid adoption of zero-emission electric vehicles (EVs) for all on-road passenger and freight applications, alongside a simultaneous decarbonization of electricity (supported by managed charging and proper planning). Managing travel demand growth can ease the transition by reducing the requisite amount of clean electricity and sustainable fuels supply.

ADVANCED PROPULSION SYSTEMS,ENERGY PLANNING, POLIC↗
DOE OSTI2024

Resilient and Cost-Effective Hybrid Li-Ion Battery Energy Storage System for Sites with Solar Generation and Electric Vehicle (EV) Charging (CRADA Final Report, CRD-19-00799)

The batteries of an energy storage system designed for multiple use-cases are traditionally selected to withstand the highest rate at which a battery is discharged relative to its maximum capacity (C-rate) and cycling requirements of the most intense use-case. However, this is not cost-effective given that the price of the batteries is strongly correlated to C-rate and cyclability. We propose to establish design guidelines for a hybrid energy storage system and test an edge controller that uses high-power and high-energy batteries for high- cyclability use cases such as frequency regulation and electric vehicle (EV) charging and low-cost batteries for low-power and low-cyclability use cases such as summer peak loads. The three main objectives of this proposal are (i) establishing sizing guidelines for such a hybrid storage system, (ii) installing a hybrid storage system in the Energy Systems Integration Facility (ESIF) sized based on those guidelines, and (iii) testing an edge controller specific for the system through hardware tests.

14 SOLAR ENERGY↗
NASA NTRS1976

Calculations of molecular ionization energies using a self-consistent-charge Hartree-Fock-Slater method

A numerical-variational method for performing self-consistent molecular calculations in the Hartree-Fock-Slater (HFS) model is presented. Molecular wavefunctions are expanded in terms of basis sets constructed from numerical HFS solutions of selected one-center atomlike problems. Binding energies and wavefunctions for the molecules are generated using a discrete variational method for a given molecular potential. In the self-consistent-charge (SCC) approximation to the complete self-consistent-field (SCF) method, results of a Mulliken population analysis of the molecular eigenfunctions are used in each iteration to produce 'atomic' occupation numbers. The simplest SCC potential is then obtained from overlapping spherical atomlike charge distributions. Molecular ionization energies are calculated using the transition-state procedure; results are given for CO, H2O, H2S, AlCl, InCl, and the Ni5O surface complex. Agreement between experimental and theoretical ionization energies for the free-molecule valence levels is generally within 1 eV. The simple SCC procedure gives a reasonably good approximation to the molecular potential, as shown by comparison with experiment, and with complete SCF calculations for CO, H2O, and H2S.

Rosen, A.↗
DOE OSTI2020

New Insights into the Charge-Transfer-to-Solvent Spectrum of Aqueous Iodide: Surface versus Bulk

Liquid phase charge-transfer-to-solvent (CTTS) transitions are important, as they serve as photochemical routes to solvated electrons. Here in this work, broadband deep-ultraviolet electronic sum frequency generation (DUV-ESFG) and two-photon absorption (2PA) spectroscopic techniques were used to assign and compare the nature of the aqueous iodide CTTS excitations at the air/water interface and in bulk solution. In the one-photon absorption (1PA) spectrum, excitation to the 6s Rydberg-like orbital (5p → 6s) gives rise to a pair of spin–orbit split iodine states, 2 P 3/2 and 2 P 1/2 . In the 2PA spectra, the lower-energy 2 P 3/2 peak is absent and the observed 2PA peak, which is ~0.14 eV blue-shifted relative to the upper 2 P 1/2 CTTS peak seen in 1PA, arises from 5p → 6p electronic promotion. The band observed in the ESFG spectrum is attributed to mixing of excited states involving 5p → 6p and 5p → 6s promotions caused by both vibronic coupling and the external electric field generated by asymmetric interfacial solvation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Predicting Excitation Energies of Twisted Intramolecular Charge-Transfer States with the Time-Dependent Density Functional Theory: Comparison with Experimental Measurements in the Gas Phase and Solvents Ranging from Hexanes to Acetonitrile

Electronically excited states characterized by intramolecular charge transfer play an essential role in many biological processes and optical devices. The ability to make quantitative ab initio predictions of the relative energetics involved is a challenging yet desirable goal, especially for large molecules in solution. In this work, we present a data set of 61 experimental measurements of absorption and emission processes, both in the gas phase and in solvents representing a broad range of polarities, which involve intramolecular charge transfer mediated by a nonzero, "twisted" dihedral angle between one or more donor and acceptor subunits. Among a variety of density functionals investigated within the framework of linear-response theory, the "optimally tuned" LRC-ωPBE functional, which utilizes a system-specific yet nonempirical procedure to specify the range-separation parameter, emerges as the preferred choice. For the entire set of excitation energies, involving changes in dipole moment ranging from 4 to >20 Debye, the mean signed and absolute errors are 0.02 and 0.18 eV, respectively (compared, e.g., to -0.30 and 0.30 for PBE0, 0.44 and 0.47 for LRC-ωPBEh, 0.83 and 0.83 for ωB97X-V). We analyze the performance of polarizable continuum solvation models available in Q-Chem that partition the solvent response into fast and slow time scales, and clear trends emerge when measurements corresponding to the four small 4-(dimethylamino)benzonitrile (DMABN)-like molecules and a charged species are excluded. We make the case that the large errors found only for small molecules in the gas phase and weak solvents cannot be expected to improve via the optimal tuning procedure, which enforces a condition that is exact only in the well-separated donor-acceptor limit, and present empirical evidence implicating the outsized importance for small donor-acceptor systems of relaxation effects that cannot be accounted for by the linear-response time-dependent density functional theory within the adiabatic approximation. Finally, we demonstrate the utility of the optimally tuned density functional approach by targeting the charge-transfer states of a large biomimetic model system for light-harvesting structures in Photosystem II.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

The rise of electric vehicles—2020 status and future expectations

Electric vehicles (EVs) are experiencing a rise in popularity over the past few years as the technology has matured and costs have declined, and support for clean transportation has promoted awareness, increased charging opportunities, and facilitated EV adoption. Suitably, a vast body of literature has been produced exploring various facets of EVs and their role in transportation and energy systems. This paper provides a timely and comprehensive review of scientific studies looking at various aspects of EVs, including: (a) an overview of the status of the light-duty-EV market and current projections for future adoption; (b) insights on market opportunities beyond light-duty EVs; (c) a review of cost and performance evolution for batteries, power electronics, and electric machines that are key components of EV success; (d) charging-infrastructure status with a focus on modeling and studies that are used to project charging-infrastructure requirements and the economics of public charging; (e) an overview of the impact of EV charging on power systems at multiple scales, ranging from bulk power systems to distribution networks; (f) insights into life-cycle cost and emissions studies focusing on EVs; and (g) future expectations and synergies between EVs and other emerging trends and technologies. The goal of this paper is to provide readers with a snapshot of the current state of the art and help navigate this vast literature by comparing studies critically and comprehensively and synthesizing general insights. This detailed review paints a positive picture for the future of EVs for on-road transportation, and the authors remain hopeful that remaining technology, regulatory, societal, behavioral, and business-model barriers can be addressed over time to support a transition toward cleaner, more efficient, and affordable transportation solutions for all.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2022

The Oscura Experiment

The Oscura experiment will lead the search for low-mass dark matter particles using a very large array of novel silicon Charge Coupled Devices (CCDs) with a threshold of two electrons and with a total exposure of 30 kg-yr. The R&D effort, which began in FY20, is currently entering the design phase with the goal of being ready to start construction in late 2024. Oscura will have unprecedented sensitivity to sub-GeV dark matter particles that interact with electrons, probing dark matter-electron scattering for masses down to 500 keV and dark matter being absorbed by electrons for masses down to 1 eV. The Oscura R&D effort has made some significant progress on the main technical challenges of the experiment, of which the most significant are engaging new foundries for the fabrication of the CCD sensors, developing a cold readout solution, and understanding the experimental backgrounds.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
NASA NTRS1986

Aperture plane potential control for thermal ion measurements

The effects produced by the addition of an aperture plane to control the bias around an instrument for low-energy ion measurements on satellites collecting data in the plasmasphere and over the polar cap are analyzed. The analysis is based on the design and functions of the retarding ion mass spectrometer (RIMS) on the DE 1 satellite. The NASA Charging Analyzer Program, which treats the spacecraft as a cylinder, was used to generate one set of predictions. A second model involves solution of the Laplace equation with the spacecraft treated as a sphere. Both models were used to predict the barrier height expected at the aperture in response to the bias induced to offset the potential. Comparisons with plasma data show that in the thin sheath regime of the plasmasphere the detectors act as if the potential is shifted, thereby lowering the energy resolution of the instrument. Outside the plasmasphere the barrier height dominates the spin curve variations more than the potential. Partial potential control is available from induced bias apertures if control is active and guided by electron detectors with sensitivities in the 0.5-50.0 eV energy range.

Olsen, R. C.↗
DOE OSTI2025

Revenue-Maximizing Shared Parking and Electric Vehicle Charging Management in Multi-Unit Dwellings

In urban areas, searching for parking and electric vehicle (EV) charging can result in cruising, congestion, and environmental externalities. Recognizing the business opportunity of offering private parking and charging infrastructure access within multi-unit dwellings (MUDs) during daytime, we model a shared parking and EV charging management system. We maximize the revenue of MUD charging hubs in mixed land use, catering to public demand. Our approach accounts for the objectives of the two stakeholders involved: a demand model is fitted on the choices of EV charging users, and the supply model optimizes the allocation of parking and charging requests in an MUD parking lot. A binary integer linear programming model for the allocation of parking and charging spaces with a rolling horizon is integrated with matching rules that handle both parking and charging requests. In our numerical experiments in a neighborhood of Chicago, Illinois, we estimate the performance of the MUD parking and charging system with metrics that include revenue, number of matchings, and utilization rates. At any given time, MUDs with lower prices attract more charging requests, particularly those of longer duration, resulting in higher revenue and greater charging utilization. Dynamic pricing facilitates a more equitable distribution of requests; as MUD parking lots reach capacity and their fees increase, other MUDs become more competitive, attracting additional requests. Comparing our method against first-come-first-served and optimal-solution benchmarks, we demonstrate our model’s effectiveness in dynamically managing mixed parking and charging demand in MUD charging hubs.

electric vehicle, multi-unit dwelling, charging in↗
DOE OSTI2024

Connected and Learning Based Optimal Freight Management for Efficiency

The management of the future heterogenous fleet is a complex decision-making problem. The heterogenous fleet is emerging as decarbonization technologies are deployed by fleets toward lowering the freight operation emissions in Medium and Heavy-duty vehicles. Traditionally, in fleets characterized by a homogeneous Diesel Internal Combustion Engine (ICE) powertrain, the process of fleet planning and operational optimization unfolds sequentially without the necessity to account for powertrain and vehicle-specific characteristics during dispatch decisions. Fleets with trucks less than 5 years old tend to maintain stable vehicle efficiency with minimal operational reliability risks for fleet managers. However, the landscape changes with the incorporation of emerging powertrain technologies, which lack extensive operational data and service experiences. This includes technologies like hybrid, Electric, Fuel Cell, or alternative fuel ICE. Operational decisions for fleets featuring heterogeneous powertrain technologies and facing limited access to alternative fueling and charging stations become intricate, requiring careful consideration and optimization at each dispatch. The difference in efficiency characteristics of emerging technologies, their range limitations, and the restricted availability of charging/alternative fueling infrastructure, coupled with sensitivity to driving conditions (e.g., EV range reduction in low temperatures) and their impact on component aging (such as batteries), become pivotal factors influencing the reliable and efficient freight transportation. To make the path toward low emission freight transportation efficient and reliable, an AI-assisted fleet management software is developed in this project to help fleet managers in optimizing both adoption of emerging powertrain decarbonization, connected and automated technologies and also operating the fleet after such technologies are deployed as schematically. Freight transportation requirements are different depending on the cargos to be shipped, customer requirements and regions of operations. This further highlights the need for software and digital solutions to tailor deployment and operation of emerging powertrain, connectivity, and automation technologies toward the specific fleet operation requirements. The fleet management optimizer was also integrated with a model of the fleet to simulate the operation of the fleet over 1 year of the baseline fleet operation (250,000+ shipments) indicating the significance of day-to-day variations on emissions and energy consumption of a freight transportation fleet. The results demonstrate ≥20% improvement in freight efficiency in terms of WTW CO2 per ton-mile of cargo shipments while all fleet operation constraints are enforced, and the cost (CapEx and OpEx) is minimized.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2024

Symmetry breaking and self-interaction correction in the chromium atom and dimer

Density functional approximations to the exchange–correlation energy can often identify strongly correlated systems and estimate their energetics through energy-minimizing symmetry-breaking. In particular, the binding energy curve of the strongly correlated chromium dimer is described qualitatively by the local spin density approximation (LSDA) and almost quantitatively by the Perdew–Burke–Ernzerhof generalized gradient approximation (PBE-GGA), where the symmetry breaking is antiferromagnetic for both. Here, we show that a full Perdew–Zunger self-interaction-correction (SIC) to LSDA seems to go too far by creating an unphysical symmetry-broken state, with effectively zero magnetic moment but non-zero spin density on each atom, which lies ~4 eV below the antiferromagnetic solution. A similar symmetry-breaking, observed in the atom, better corresponds to the 3d↑↑4s↑3d↓↓4s↓ configuration than to the standard 3d↑↑↑↑↑4s↑. For this new solution, the total energy of the dimer at its observed bond length is higher than that of the separated atoms. In conclusion, these results can be regarded as qualitative evidence that the SIC needs to be scaled down in many-electron regions.

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

Development and Experimental Validation of a High-Power DC Distribution Testbed for Advanced Charging Infrastructure and Energy Management

This paper presents the development of a hardware testbed for DC-distributed high-power charging (HPC) stations. As DC distributed solutions emerge as a viable solution to optimize HPC site operations, challenges such as interoperability, protection, and seamless integration of distributed energy resources (DER) persist. These issues underscore the need for a robust testing facility to investigate compliance of available commercial off-the-shelf (COTS) market devices. The developed testbed features a DC-distributed charging hub including a charger, emulated energy storage system (ESS), and site level communication and controller implementation. It facilitates the testing of COTS hardware, charger prototypes, standards validation and site energy management system (SEMS) controllers at rated power. This paper details the development of the charging infrastructure platform, implementation of communication system, validation of different SEMS algorithms, and understanding improvements required for future expansion. Using the developed testbed, interoperability gaps for SEMS implementation with multi-vehicle concurrent charging via a multi-port charger are experimentally observed. Aimed at supporting the transition to large-scale EV charging infrastructure deployment and DER integration, this testbed plays a crucial role in conformity testing of COTS device interoperability.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2021

Reactive force fields for aqueous and interfacial magnesium carbonate formation

Here we develop Mg/C/O/H ReaxFF parameter sets for two environments: an aqueous force field for magnesium ions in solution and an interfacial force field for minerals and mineral–water interfaces. Since magnesium is highly ionic, we choose to fix the magnesium charge and model its interaction with C/O/H through Coulomb, Lennard-Jones, and Buckingham potentials. We parameterize the forcefields against several crystal structures, including brucite, magnesite, magnesia, magnesium hydride, and magnesium carbide, as well as Mg 2+ water binding energies for the aqueous forcefield. Then, we test the forcefield for other magnesium-containing crystals, solvent separated and contact ion-pairs and single-molecule/multilayer water adsorption energies on mineral surfaces. We also apply the forcefield to the forsterite–water and brucite–water interface that contains a bicarbonate ion. We observe that a long-range proton transfer mechanism deprotonates the bicarbonate ion to carbonate at the interface. Free energy calculations show that carbonate can attach to the magnesium surface with an energy barrier of about 0.22 eV, consistent with the free energy required for aqueous Mg–CO 3 ion pairing. Also, the diffusion constant of the hydroxide ions in the water layers formed on the forsterite surface are shown to be anisotropic and heterogeneous. These findings can help explain the experimentally observed fast nucleation and growth of magnesite at low temperature at the mineral–water–CO 2 interface in water-poor conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Charge Transport and Space-Charge Formation in Cd 1 - x Zn x Te 1 - y Se y Radiation Detectors

The electron- and hole-transport properties in cadmium zinc telluride selenide (CZTS) crystals are studied using a laser-induced transient-current technique with pulsed and dc bias. The internal electric field profile and velocity of surface recombination are determined by Monte Carlo simulations of electron and hole transient currents combined with a numerical solution of the drift-diffusion equation coupled with Poisson’s equation. Electron and hole drift mobilities of μe = 830 cm 2 /Vs and μh = 40 cm 2 /Vs, respectively, are determined. We also develop a simple technique for evaluating surface recombination directly from measured current waveforms without the need for numerical simulation. The good quality of the prepared detector at pulsed bias, with electron- and hole-mobility-lifetime products of (μτ)e = 1.9 × 10 -3 cm 2 /V and (μτ)h = 1.4 × 10 -4 cm 2 /V, respectively, are observed. The formation of a positive space charge, originating from hole injection combined with a recombination level, is found. We observe a significant position dependence of the lifetime of electrons and holes in dc bias due to hole injection. The experiment is successfully fitted by a simple model dominated by a single deep recombination level with an energy of E t =E C -0.73eV; concentration of 7.3 × 10 11 cm -3 ; and electron- and hole-capture cross sections of 3.5 × 10 -14 cm 2 and 6.5 × 10 -14 cm 2 , respectively.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Assessing Customer Experience and Business Models around Price-to-Device Communication and Smart Control Pathways in CalFlexHub

California is facing three major challenges in electrical grid operation: renewable overgeneration, steep evening ramping, and growing peak demand. The state has identified dynamic retail price response as a key strategy evidenced by CPUC’s Dynamic Rates proceeding and CEC’s Load Management Standards. Furthermore, the CEC launched a $16M “California Load Flexibility Research and Deployment Hub (CalFlexHub)” administered by Berkeley Lab to accelerate price-response flexible load technologies in buildings and EV charging. There are more than 16 laboratory and field demonstration projects in CalFlexHub, each demonstrating innovative automated price-response technologies. CalFlexHub tests various pathways through which hourly price signals and triggered control commands are communicated to load-flexible devices such as smart thermostats, heat pumps, water heaters, and EVs. We identified seven unique communication and control pathways, which involve combinations of third-party cloud, device OEM’s cloud, building central gateway, and local controller in between the price server and the load-flexible devices. It is important for utilities and policy makers to understand the long-term implications of each pathway in designing future programs and creating related policies and mandates for market transformation. We propose an evaluation framework including the following aspects: ● Functionality: connectivity and uptime, resilience, and optimization; ● Customer experience: simplicity in setup, troubleshooting support, continuity, customer choice, first cost, and ongoing cost; ● Business model and scalability: advance interoperability, holistic solution, bridge unique gap, customer base, and value streams and pricing structures. In this paper, we identify emerging business models associated with each communication pathway and discuss their positive features and challenges from the above aspects.

Liu, Jingjing↗
DOE OSTI2024

Intelligent, grid-friendly, modular extreme fast charging system with solid-state DC protection

The development of electric vehicle (EV) charging infrastructure is crucial for the widespread adoption of electric transportation. However, implementing such infrastructure is a complex task that requires consideration of factors such as space limitations, adherence to industry standards, grid capacity, and other technical and policy issues. This project seeks to create a framework for the efficient design of compact medium voltage (MV) extreme fast charging (XFC) stations for EVs. The station design involves the use of a solid-state transformer (SST) that connects to the MV distribution network, delivering power to a shared DC bus. This innovative approach eliminates the need for a step-down transformer to provide low-voltage service by connecting directly to the MV distribution network. Eliminating the low-frequency transformer not only reduces the system footprint and losses but also eliminates inrush currents during grid black-start. Additionally, placing power electronics directly on the distribution system allows for high-bandwidth filtering and power factor correction. The inclusion of a shared DC bus enables multiple charging dispensers and DC storage/generation units to connect, forming a DC microgrid. This setup facilitates power sharing with minimal conversion stages. The project showcases a DC distribution network protected by intelligent solid-state (SS) DC circuit breakers (DCCB) capable of isolating the smallest section of the faulted circuit much faster than existing mechanical solutions.

24 POWER TRANSMISSION AND DISTRIBUTION↗
NASA NTRS1996

Electron Flow to a Satellite at High Positive Potential

The Tethered Satellite System (TSS) is designed to deploy a 1.6 m diameter spherical satellite a distance of 20 km above the space shuttle orbiter on an insulated conducting tether. Because of the passage of the conducting tether through the earth's magnetic field, an emf is generated producing a positive satellite potential of about 5000 V. Electron flow under the influence of this high positive potential is the focus of the present analysis. The ionospheric parameters at TSS orbit altitude are; thermal velocity of electrons, 1.9 x 10(exp 5) M/S, thermal velocity of the ions, 1.1 x 10(exp 3) m/s, velocity of the satellite 8 x 10(exp 3) m/s. The electrons, with a Debye length, lambda(D) = 0.49 cm, spiral about the earth's magnetic field lines (0.4 Gauss) with a radius of about 3 cm and the ions spiral with a radius of 5 m. Under these conditions, the electron thermal energy, kT is 0.17 eV. The TSS satellite radius, r(p) is 163 Debye lengths. There is an extensive literature on the interaction of satellites with the near-earth ionospheric plasma. The space charge limitation to the electron current collected by a sphere at positive electrical potential was calculated by Langmuir and Blodgett (1924). Parker and Murphy (1967) recognized the importance of the influence of the earth's magnetic field and used the guiding center approximation to calculate the electron current collected by a positive charged satellite. More recently Ma and Schunk (1989) have calculated the time dependent flow of electrons to a spherical satellite at positive potential utilizing numerical methods and Sheldon (1994) used similar methods to solve this problem for the steady state. In order to analyze some of the phenomena that occurred in the ionosphere during the TSS flights, it would be useful to have analytic expressions for these electron flows. The governing equations are very complex and an exact analytical solution is not likely. An approximate analytical solution is feasible however, and the results of one attempt are presented herein.

Sheldon, John W.↗