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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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DOE OSTI2021

Off-Road Vehicle Energy-Saving Potential

The U.S. Department of Energy’s (DOE’s) Vehicle Technology Office (VTO) has played a critical role in enabling electrification and reducing fuel consumption in the automotive sector. However, the off-road vehicle sector accounts for 8% of transportation fuel, and that share is likely to increase over time as onroad vehicles move towards electrification. DOE can again play a key role in the off-road vehicle market by providing tools that can be used by academia and the industry to evaluate the impact of advanced technologies. The need for a pre-competitive simulation tool was also identified during a 2019 DOE-led workshop at Argonne National Laboratory that included OEMs and suppliers to this market. Autonomie, a powerful and robust system simulation tool for vehicle energy consumption and performance analysis, was developed by Argonne National Laboratory in collaboration with General Motors. Its application covers energy consumption and performance analysis throughout the entire vehicle development process by leveraging its plug-and-play powertrain and vehicle model architecture and development environment

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

NASA NTRS1980

Collapse, equilibrium, and fragmentation of rotating, adiabatic clouds

Numerical calculations of the collapse of adiabatic clouds from uniform density and rotation initial conditions show that when restricted to axisymmetry, the clouds form either near-equilibrium spheroids or rings. Rings form in the collapse of low thermal energy clouds and have a ratio of rotational kinetic energy to the absolute value of gravitational potential energy greater than approximately 0.43. When the axisymmetric constraint is removed and an initial m = 2 density variation is introduced, clouds either collapse to form near-equilibrium ellipsoids or else fragment into binary systems through a bar phase. Ellipsoids form in the collapse of high thermal energy clouds and have a rotational kinetic energy/absolute value of gravitational potential energy ratio less than approximately 0.27. The results are consistent with the critical values of the rotational kinetic energy/absolute value of gravitational potential energy ratio for instabilities in Maclaurin spheroids, and suggest that protostellar clouds may undergo a dynamic fragmentation in the nonisothermal collapse regime.

Boss, A. P.↗

DOE OSTI2020

Nationwide Energy Saving Potential Evaluation for Office Buildings with Occupant-Based Building Controls

The heating ventilation and air-conditioning (HVAC) system is a major contributor to building energy consumption. This paper aims to quantify the nationwide energy savings potential of implementing the occupancy-based control (OBC) for the HVAC system in typical medium-sized office buildings using a whole building simulation program (i.e., EnergyPlus). First, the medium-sized office from the DOE Commercial Prototype Building Models was modified to have detailed layout and space functions. Then, a statistic-algorithm-based tool was used to generate the dynamic occupancy schedules for various rooms. Next, both a baseline case and two OBC cases were created for the comparison based on the updated ASHRAE Standard 90.1 and ASHRAE Guideline 36. The HVAC operation in the baseline case follows a static occupancy schedule and fixed setpoint schedules for both room air temperatures and minimal system outside air flowrates, while the proposed OBC cases use the room temperature reset, system minimum outdoor airflow reset, and zone minimal supply airflow rate reset. These cases were extended to five climate zones in the United States to further quantify the energy savings potential associated with the OBC on a nationwide scale. The preliminary result of this case study shows that there could be significant energy savings potential from the proposed OBC strategies in medium-sized office buildings in the United States.

Pang, Zhihong↗

NASA NTRS1995

Equiparatition of energy for turbulent astrophysical fluids: Accounting for the unseen energy in molecular clouds

Molecular clouds are observed to be partially supported by turbulent pressure. The kinetic energy of the turbulence is directly measurable, but the potential energy, which consists of magnetic, thermal, and gravitational potential energy, is largly unseen. We have extended previous results on equipartition between kinetic and potential energy to show that it is likely to be a very good approximation in molecular clouds. We have used two separate approaches to demonstrate this result: For small-amplitude perturbations of a static equilibrium, we have used the energy principle analysis of Bernstein et al. (1958); this derivation applies to perturbations of arbitary wavelength. To treat perturbations of a nonstatic equilibrium, we have used the Lagrangian analysis of Dewar (1970); this analysis applies only to short-wavelength perturbations. Both analysis assume conservation of energy. Wave damping has only a small effect on equipartition if the wave frequency is small compared to the neutral-ion collision frequency; for the particular case we considered, radiative losses have no effect on equipartition. These results are then incorporated in a simple way into analyses of cloud equilibrium and global stability. We discuss the effect of Alfvenic turbulence on the Jeans mass and show that it has little effect on the magnetic critical mass.

Zweibel, Ellen G.↗

DOE OSTI2020

Energy Savings Potential of SSL in Agricultural Applications

A report on the energy-savings potential of solid-state lighting in agricultural applications, which updates a prior edition that focused on horticultural lighting only, with an expanded focus that includes animal lighting. The analysis considered three indoor horticultural lighting categories: lighting supplemented greenhouses, high intensity sole-source farms, and sole-source indoor vertical farms typically growing leafy greens. To characterize animal lighting, the analysis investigated the three largest markets of livestock in the U.S. that use lighting – poultry, swine, and dairy farming. To estimate energy consumption of agricultural lighting, the analysis utilized interviews with lighting manufacturers, growers, utility companies, academic professionals, and industry consultants, as well as various data sources. Each of these resources enabled the determination of total market size and illuminated area, typical lighting configuration, lighting power density for LED and incumbent technologies, operating hours, and the installed lighting technology mix. Among the major findings: 1. If all indoor horticultural lighting today was converted to LED technology, annual horticultural lighting consumption would be reduced to 6.3 TWh of site electricity, or 60 tBtu of source energy, which represents lighting energy savings of 34% or $350 million. 2. If all animal lighting today was converted to LED technology, annual lighting energy consumption for animal production would be reduced to 2.8 TWh site electricity, or 26 tBtu of source energy, which represents lighting energy savings of 25% or $96 million.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2022

Potential Heating Energy and Cost Savings of Dual Fuel Heat Pump Controls as a Residential Building Equipment Retrofit in the U.S.

This study investigated the energy and cost savings potential by modeling a dual fuel heat pump system with its control for a residential building in (5A) cold climate in U.S. The simulation analysis showed that the application of the DFHP system and its control to the target building can save the heating energy by 42% over a gas furnace system (baseline system). Although the HP-only system can save more heating energy (i.e.,53%) over the baseline system than DFHP system does, the DFHP with its control demonstrated the higher cost savings when a time of use electricity rate was considered.

Dual Fuel Heat Pump, Control, Residential Building↗

DOE OSTI2020

Hybrid Quantum-Classical Neural Network for Calculating Ground State Energies of Molecules

We present a hybrid quantum-classical neural network that can be trained to perform electronic structure calculation and generate potential energy curves of simple molecules. The method is based on the combination of parameterized quantum circuits and measurements. With unsupervised training, the neural network can generate electronic potential energy curves based on training at certain bond lengths. To demonstrate the power of the proposed new method, we present the results of using the quantum-classical hybrid neural network to calculate ground state potential energy curves of simple molecules such as H 2 , LiH, and BeH 2 . The results are very accurate and the approach could potentially be used to generate complex molecular potential energy surfaces.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2022

Baroclinic Control of Southern Ocean Eddy Upwelling Near Topography

In the Southern Ocean, mesoscale eddies contribute to the upwelling of deep waters along sloping isopycnals, helping to close the upper branch of the meridional overturning circulation. Eddy energy (EE) is not uniformly distributed along the Antarctic Circumpolar Current (ACC). Instead, “hotspots” of EE that are associated with enhanced eddy-induced upwelling exist downstream of topographic features. This study shows that, in idealized eddy-resolved simulations, a topographic feature in the ACC path can enhance and localize eddy-induced upwelling. However, the upwelling systematically occurs in regions where eddies grow through baroclinic instability, rather than in regions where EE is large. Across a range of parameters, along-stream eddy growth rate is a more reliable indicator of eddy upwelling than traditional parameterizations such as eddy kinetic energy, eddy potential energy, or isopycnal slope. Ocean eddy parameterizations should consider metrics specific to the growth of baroclinic instability to accurately model eddy upwelling near topography.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Bias Correcting NOAA's High-Resolution Rapid Refresh (HRRR) Wind Resource Data for Grid Integration Applications [Slides]

Many weather years of high-quality wind data are widely accepted in the grid integration community to be important for studying wind energy technical potential, energy system operations, and grid resilience. NREL makes high-quality wind and solar resource data available. NREL's Grid-Atmosphere workshop (March 2024) identified NREL National Solar Radiation Database as widely used in grid integration modeling, but there is less agreement on commonly used wind datasets. One important factor identified by ESIG's 2023 report 'Weather Dataset Needs for Planning and Analyzing Modern Power Systems' for gold standard wind data is regular updates. To address the need for regular updates, NREL's team can now process all currently available and regularly updated High-Resolution Rapid Refresh (HRRR) outputs. HRRR is an hourly-updated operational forecast product produced by the National Oceanic and Atmospheric Administration (NOAA) (Dowell et al., 2022). One barrier to NREL using HRRR is systematic bias and consistency with NREL's existing wind datasets (e.g. WIND Toolkit, 'WTK') across weather years. To address this barrier, we show that the HRRR can be interpolated and bias-corrected to be consistent with NRE's existing datasets. We call the new dataset BC-HRRR (bias-corrected HRRR). As with historical datasets like the WTK, BC-HRRR is intended for use in grid integration modeling (e.g., capacity expansion, production cost, and resource adequacy modeling). BC-HRRR's (2015-present) consistency with WTK (2007-2013) allows NREL to extend internal grid integration tooling with 15+ weather years of wind data with low-overhead extensibility to future years as they are made available by NOAA. The rest of this slide deck documents the BC-HRRR processing methods, validation, and its implications for intended use.

17 WIND ENERGY↗

NASA NTRS1978

Studies of vorticity imbalance and stability, moisture budget, atmospheric energetics, and gradients of meteorological parameters during AVE 3

Four diagnostic studies of AVE 3. are presented. AVE 3 represents a high wind speed wintertime situation, while most AVE's analyzed previously represented springtime conditions with rather low wind speeds. The general areas of analysis include the examination of budgets of vorticity, moisture, kinetic energy, and potential energy and a synoptic and statistical study of the horizontal gradients of meteorological parameters. Conclusions are integrated with and compared to those obtained in previously analyzed experiments (mostly springtime weather situations) so as to establish a more definitive understanding of the structure and dynamics of the atmosphere under a wide range of synoptic conditions.

Scoggins, J. R.↗

NASA NTRS2004

Energy Management of Manned Boost-Glide Vehicles: A Historical Perspective

As flight progressed from propellers to jets to rockets, the propulsive energy grew exponentially. With the development of rocket-only boosted vehicles, energy management of these boost-gliders became a distinct requirement for the unpowered return to base, alternate landing site, or water-parachute landing, starting with the X-series rocket aircraft and terminating with the present-day Shuttle. The problem presented here consists of: speed (kinetic energy) - altitude (potential energy) - steep glide angles created by low lift-to-drag ratios (L/D) - distance to landing site - and the bothersome effects of the atmospheric characteristics varying with altitude. The primary discussion regards post-boost, stabilized glides; however, the effects of centrifugal and geopotential acceleration are discussed as well. The aircraft and spacecraft discussed here are the X-1, X-2, X-15, and the Shuttle; and to a lesser, comparative extent, Mercury, Gemini, Apollo, and lifting bodies. The footprints, landfalls, and methods developed for energy management are also described. The essential tools required for energy management - simulator planning, instrumentation, radar, telemetry, extended land or water range, Mission Control Center (with specialist controllers), and emergency alternate landing sites - were first established through development of early concepts and were then validated by research flight tests.

Day, Richard E.↗

DOE OSTI2025

Equation-of-motion internally contracted multireference unitary coupled-cluster theory

The accurate computation of excited states remains a challenge in electronic structure theory, especially for systems with a ground state that requires a multireference treatment. In this work, we introduce a novel equation-of-motion (EOM) extension of the internally contracted multireference unitary coupled-cluster framework (ic-MRUCC), termed EOM-ic-MRUCC. EOM-ic-MRUCC follows the transform-then-diagonalize approach, in analogy to its non-unitary counterpart. By employing a projective approach to optimize the ground state, the method retains additive separability and proper scaling with system size. We show that excitation energies are size-intensive if the EOM operator satisfies the “killer” and the projective conditions. Furthermore, we propose to represent changes in the reference state upon electron excitation via projected many-body operators that span the active orbitals and show that the EOM equations formulated in this way are invariant with respect to active orbital rotations. We test the EOM-ic-MRUCC method truncated to single and double excitations by computing the potential energy curves for several excited states of a BeH2 model system, the HF molecule, and water undergoing symmetric dissociation. Across these systems, our method delivers accurate excitation energies and potential energy curves within 5 mE h (∼0.14 eV) from full configuration interaction. Here, we find that truncating the Baker–Campbell–Hausdorff series to fourfold commutators contributes negligible errors (on the order of 10 −5 E h or less), offering a practical route to highly accurate excited-state calculations with reduced computational overhead.

74 ATOMIC AND MOLECULAR PHYSICS↗

NASA NTRS1987

Ca + HF - The anatomy of a chemical insertion reaction

A comprehensive first-principles theoretical investigation of the gas phase reaction Ca + HF - CaF + H is reported. Ab initio potential energy calculations are first discussed, along with characteristics of the computed potential energy surface. Next, the fitting of the computed potential energy points to a suitable analytical functional form is described, and maps of the fitted potential surface are displayed. The methodology and results of a classical trajectory calculation utilizing the fitted potential surface are presented. Finally, the significance of the trajectory study results is discussed, and generalizations concerning dynamical aspects of Ca + HF scattering are drawn.

Jaffe, R. L.↗

NASA NTRS1983

Diatomic molecules and metallic adhesion, cohesion, and chemisorption - A single binding-energy relation

Potential-energy relations involving a few parameters in simple analytic forms have been found to represent well the energetics of a wide variety of diatomic molecules. However, such two-atom potential functions are not appropriate for metals. It is well known that, in the case of metals, there exist strong volume-dependent forces which can never be expressed as pairwise interactions. The present investigation has the objective to show that, in spite of the observation concerning metals, a single binding-energy relation can be found which accurately describes diatomic molecules as well as adhesion, cohesion, and chemisorption on metals. This universality reveals a commonality between the molecular and metallic bond.

Ferrante, J.↗

DOE OSTI2025

MBX V1.2: Accelerating Data-Driven Many-Body Molecular Dynamics Simulations

The MBX software provides an advanced platform for molecular dynamics simulations, leveraging state-of-the-art MB-pol and MB-nrg data-driven many-body potential energy functions. Developed over the past decade, these potential energy functions integrate physics-based and machine-learned many-body terms trained on electronic structure data calculated at the "gold standard" coupled-cluster level of theory. Recent advancements in MBX have focused on optimizing its performance, resulting in the release of MBX v1.2. While the inherently many-body nature of MB-pol and MB-nrg ensures high accuracy, it poses computational challenges. MBX v1.2 addresses these challenges with significant performance improvements, including enhanced parallelism that fully harnesses the power of modern multicore CPUs. In conclusion, these advancements enable simulations on nanosecond time scales for condensed-phase systems, significantly expanding the scope of high-accuracy, predictive simulations of complex molecular systems powered by data-driven many-body potential energy functions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1984

Utilization of satellite cloud information to diagnose the energy state and transformations in extratropical cyclones

A study of the contribution of latent heat release to the synoptic scale vertical motions in the Jan. 9-11, 1975 extratropical cyclone case study was completed. Results indicate that early cyclone development was dominated by dry dynamical forcing. However, as the cyclone matured, the influence of latent heating became more significant. This influence appeared to be of two types, (1) the direct impact of heating causing a lowering of surface pressures, and (2) an indirect role in which the heating altered thermal and vorticity gradients and lead to subsequent increases in dry dynamical forcing. The kinetic energy budget was completed and extended to include an available potential energy budget. Focusing on the eddy component of the budgets, results indicate that kinetic energy increased throughout the cyclone's development, with the increase being most pronounced after the onset of significant latent heat release. Latent heating played a strong role not only in generating available potential energy, but also in forcing baroclinic release of potential energy.

Smith, P. J.↗

NASA NTRS1977

A special purpose symbolic manipulation program for the derivation of the equations of motion for large flexible structures

This paper outlines a computer program especially tailored to the task of deriving explicit equations of motion for structures with point-connected substructures. The special purpose program is written in FORTRAN and is designed for performing the specific algebraic operations encountered in the derivation of explicit equations of motion. The derivation is by the Lagrangian approach. Using an orderly kinematical procedure and a discretization and/or truncation scheme, it is possible to write the kinetic and potential energy of each substructure in a compact vector-matrix form. Then, if each element of the matrices and vectors encountered in the kinetic and potential energy is a known algebraic expression, the computer program performs the necessary operations to evaluate the kinetic and potential energy of the system explicitly. Lagrange's equations for small motions about equilibrium can be deduced directly from the explicit form of the system kinetic and potential energy.

Hale, A. L.↗

NASA NTRS1978

Derivation of the equations of motion for complex structures by symbolic manipulation

Hale, A. L.↗