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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 1,243 records · Page 69
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Effect of confinement on the solid-liquid coexistence of Lennard-Jones Fluid

The solid-liquid coexistence of a Lennard-Jones fluid confined in slit pores of variable pore size, H, is studied using molecular dynamics simulations. Three-stage pseudo-supercritical transformation path of Grochola [J. Chem. Phys. 120(5), 2122 (2004)] and multiple histogram reweighting are employed for the confined system, for various pore sizes ranging from 20 to 5 molecular diameters, to compute the solid-liquid coexistence. The Gibbs free energy difference is evaluated using thermodynamic integration method by connecting solid-liquid phases under confinement via one or more intermediate states without any first order phase transition among them. Thermodynamic melting temperature is found to oscillate with wall separation, which is in agreement with the behavior seen for kinetic melting temperature evaluated in an earlier study. However, thermodynamic melting temperature for almost all wall separations is higher than the bulk case, which is contrary to the behavior seen for the kinetic melting temperature. The oscillation founds to decay at around H = 12, and beyond that pore size dependency of the shift in melting point is well represented by the Gibbs-Thompson equation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Importance sampling large deviations in nonequilibrium steady states. I

Large deviation functions hold information on the stability and response of systems driven into nonequilibrium steady states and in such a way are similar to free energies for systems at equilibrium. As with equilibrium free energies, evaluating large deviation functions numerically for all but the simplest systems is difficult because by construction they depend on exponentially rare events. In this first paper of a series, we assess different trajectory-based sampling methods capable of computing large deviation functions of time integrated observables within nonequilibrium steady states. We highlight some convergence criteria and best practices using a number of different models, including a biased Brownian walker, a driven lattice gas, and a model of self-assembly. We show how two popular methods for sampling trajectory ensembles, transition path sampling and diffusion Monte Carlo, suffer from exponentially diverging correlations in trajectory space as a function of the bias parameter when estimating large deviation functions. Improving the efficiencies of these algorithms requires introducing guiding functions for the trajectories.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2018

Simulations of Optical Stochastic Cooling with ELEGANT

Fermilab is pursuing a proof-of-principle test of the Optical Stochastic Cooling (OSC) of 100 MeV electrons in the Integrable Optics Test Accelerator. In support of this we present simulations of horizontal damping with OSC. We find excellent agreement with theory on the amplitude dependent damping rates. Additionally particle tracking is used to confirm the necessity and effectiveness of sextupoles used to correct non-linear path lengthening in the OSC chicane.

43 PARTICLE ACCELERATORS↗
DOE OSTI2015

Fuel Cell Buses in U.S. Transit Fleets: Current Status 2015

This report, published annually, summarizes the progress of fuel cell electric bus (FCEB) development in the United States and discusses the achievements and challenges of introducing fuel cell propulsion in transit. Various stakeholders, including FCEB developers, transit agencies, and system integrators, have expressed the value of this annual status report, which provides a summary of results from evaluations performed by the National Renewable Energy Laboratory. The annual status report tracks the progress of the FCEB industry toward meeting technical targets, documents the lessons learned, and discusses the path forward for commercial viability of fuel cell technology for transit buses. The 2015 summary results primarily focus on the most recent year for each demonstration, from August 2014 through July 2015. The results for these buses account for more than 1,045,000 miles traveled and 83,000 hours of fuel cell power system operation. The primary results presented in the report are from two demonstrations of fuel-cell-dominant bus designs: the Zero Emission Bay Area Demonstration Group led by Alameda-Contra Costa Transit District (AC Transit) in California and the American Fuel Cell Bus Project at SunLine Transit Agency in California.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2016

On the Use of Coupled Wind, Wave, and Current Fields in the Simulation of Loads on Bottom-Supported Offshore Wind Turbines during Hurricanes: March 2012 - September 2015

In the United States, potential offshore wind plant sites have been identified along the Atlantic seaboard and in the Gulf of Mexico. It is imperative that we define external conditions associated with hurricanes and severe winter storms and consider load cases for which wind turbines may need to be designed. We selected two hurricanes, Ike (2008) and Sandy (2012), and investigated the effect these tropical storms would have on bottom-supported offshore wind turbines that were hypothetically in or close to their path as they made landfall. For realistic turbine loads assessment, it is important that the coupled influences of the changing wind, wave, and current fields are simulated throughout the evolution of the hurricanes. We employed a coupled model--specifically, the University of Miami Coupled Model (UMCM)--that integrates atmospheric, wave, and ocean components to produce needed wind, wave, and current data. The wind data are used to generate appropriate vertical wind profiles and full wind velocity fields including turbulence; the current field over the water column is obtained by interpolated discrete output current data; and short-crested irregular second-order waves are simulated using output directional wave spectra from the coupled model. We studied two monopile-supported offshore wind turbines sited in 20 meters of water in the Gulf of Mexico to estimate loads during Hurricane Ike, and a jacket space-frame platform-supported offshore wind turbine sited in 50 meters of water in the mid-Atlantic region to estimate loads during Hurricane Sandy. In this report we discuss in detail how the simulated hurricane wind, wave, and current output data are used in turbine loads studies. In addition, important characteristics of the external conditions are studied, including the relative importance of swell versus wind seas, aerodynamic versus hydrodynamic forces, current velocity effects, yaw control options for the turbine, hydrodynamic drag versus inertia forces, and soil-structure interaction effects. A detailed framework is presented that explains how coupled inputs can be included in turbine loads studies during a hurricane. This framework can aid in future efforts aimed at developing offshore wind turbine design criteria and load cases related to hurricanes.

16 TIDAL AND WAVE POWER↗
DOE OSTI2024

Alfalfa Virtual Building Service: Software Engineering Best Practices Applied to Runtime Interaction with Building Energy Models

Buildings are active participants in increasingly complex energy systems. Building Energy Modeling (BEM) has a key role to play in planning and de-risking an equitable energy transition, with BEM-backed "virtual buildings" critical path for diverse applications that include workforce training tools, Hardware-in-the-Loop (HIL) experimentation to study equipment performance under a range of conditions, Control-Hardware-in-the-Loop (CHIL) experimentation to de-risk commercial control implementations at equipment through grid orchestration levels, and integration of dynamic load profiles into grid modeling tools for energy system experimentation at the urban scale. Modeling requirements vary across these applications, but many software engineering tasks do not. The Alfalfa Virtual Building Service (AVBS, see https://github.com/NREL/alfalfa/wiki) is an open-source web service that solves these common tasks robustly in one place, providing a foundational platform for power users to bootstrap their own applications. AVBS abstracts the specifics of runtime interaction with OpenStudio, Modelica, and Spawn of EnergyPlus models behind a unified REST API. Additionally, AVBS provides resources for cloud deployment and scaling to 100s of parallel simulations, a growing library of modular Operational Technology (OT) integrations for emulation of real-world interfaces, and scripts to automate the population of communities of virtual buildings from URBANopt, ResStock and ComStock.

building automation↗
DOE OSTI2020

Impact of moderate pump–Stokes chirp on femtosecond coherent anti-Stokes Raman scattering spectra

The effects of inducing moderate chirp in the pump and Stokes beams in chirped-probe-pulse femtosecond coherent anti-Stokes Raman scattering (CARS) spectroscopy are discussed. This is an important issue for measurements in high-pressure systems where the CARS beams must be transmitted through glass of significant thickness to reach the probe volume of interest. The effects were investigated both experimentally, by inserting disks of SF-11 glass into the pump and Stokes beam paths, and theoretically, by incorporating pulse chirp into our time-dependent density matrix (TDDM) simulations. Experimentally, we found that inducing moderate pump and Stokes chirp produced significant spectral narrowing of the nonresonant four-wave mixing contribution to the CARS signal, and this allowed us to control the resonant excitation bandwidth to eliminate interferences from neighboring species. The temperature measurement accuracy and precision were essentially unchanged with respect to the unchirped pump and Stokes case. The effect of moderate pump and Stokes chirp on the narrowing of the Raman excitation efficiency envelope was investigated by solving the full set of TDDM through direct numerical integration. The numerical efficiency of the solutions was enhanced dramatically by developing a parallel version of the TDDM code. The calculated Raman excitation efficiency profile was incorporated in our phenomenological spectral fitting codes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Modeling Needs to Support the Reconstruction Strategy of Ukraine

Ukraine has been facing difficult times. Russia started a full-scale invasion on February 24, 2022, and has caused huge human and infrastructure losses. As a result of the invasion, more than 8 million people left their homes. The Russian army has targeted Ukrainian energy sources, destroying or damaging over 50% of thermal power generation capacity (coal and gas), 30% of solar generation, and 90% of wind generation. The Russians are also threatening Ukrainian energy security, as they currently control the Zaporizhzhia nuclear power plant – Europe’s largest. In addition, Russia has destroyed 121,000 buildings, including 5,300 multistory buildings - more buildings than Ukraine built during the past five years. The occupiers destroyed or damaged 343 district heat boiler stations (destroyed 12 / damaged 331) and 8 CHPs (destroyed 4/ damaged 4). There is no doubt that Ukraine will be able to protect its sovereignty and restore its territorial integrity; however, this will be a long process. The Government of Ukraine needs to simultaneously focus on many issues, from waging war to the restoration of electricity, water, and heat supply in the territories close to the front line. In addition to these time-sensitive issues, the government also needs to plan a long term multi-sector strategy for the reconstruction of Ukraine’s economy. Ukraine initiated a broad-based political process for recovery at the International Ukraine Recovery Conference (URC 2022) in Lugano, Switzerland. Prior to URC 2022, Ukraine applied for EU membership on February 28 and was granted the status of candidate country by the European Council on June 23, 2022. More than 40 nations are fully committed to supporting Ukraine throughout its path from early to long-term recovery. In addition, these countries link a successful recovery to Ukraine’s European future (URC, 2022a). The reconstruction process will be long. The government also recognizes that it is not enough to build energy infrastructure back – it should be built back better. The government is committed to building a more sustainable and cleaner energy sector. Energy modeling can provide important insights into paths to decarbonize Ukraine’s economy while rebuilding it after the war. Pacific Northwest National Laboratory (PNNL) and the Institute for Economics and Forecasting of the National Academy of Sciences of Ukraine (IEF) work on modeling decarbonization scenarios in the energy sector of Ukraine. The teams focus on the heat sector, which includes district heat, autonomous and individual heating, and energy consumption by final energy consumption sectors, including buildings. Since the teams use world-class integrated assessment models, other sectors will be analyzed as well. The purpose of the document is to describe the needs of key Ukrainian ministries in modeling the reconstruction process. The scope of this document is limited to modeling energy consumption by the power and heat sectors, final energy consumption by buildings, and GHG emissions from these two sectors. The rest of this policy memo is organized as follows. After this introduction, Chapter 2 discusses key provisions of the reconstruction strategy with a focus on energy, buildings, heat supply, environment, and European integration aspirations. Section 3 provides an overview of recent developments and key decisions of the Government of Ukraine in the area of energy efficiency and decarbonization. Finally, Section 4 provides key suggestions on how PNNL and IEF can help the Government of Ukraine in developing strategic documents.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2022

Charge sharing in pixelated semiconductor sensors

The charge sharing between neighboring pixels in pixelated sensors can be used to measure particle or x-ray coordinates with accuracy better than the pixel pitch. The accurate model of the charge distribution shape is essential to achieve ultimate coordinate accuracy. The charge sharing is caused by charge carriers' diffusion on the path from the generation point to pixels. This paper is focused on the diffusion of the initially compact charge cloud in the field free region. The diffusion equation solutions are obtained using separation of variable and Fourier synthesis method for different initial conditions and resulting charge distributions are integrated over pixel areas. In conclusion, the look up table containing pre-calculated values for pixel charge fractions is proposed to speed up numerical calculations.

47 OTHER INSTRUMENTATION↗
DOE OSTI2026

Advancing density functional tight-binding method for large organic molecules through equivariant neural networks

Semi-empirical quantum-mechanical (QM) methods have become valuable tools for studying complex (bio)molecular systems due to their balance between computational efficiency and accuracy. A key aspect of these methods is their parameterization, which not only governs the reliability of the results but also provides an opportunity to enhance their overall performance. In our previous work [J. Phys. Chem. Lett., 2021, 11, 16], we advanced the third-order semi-empirical density functional tight-binding (DFTB3) method for computing multiple properties of small molecules by developing the machine learning (ML) potential NN rep to bridge the gap between DFTB3 electronic components and those of the hybrid DFT-PBE0 functional. To overcome the limitations of NN rep , we introduce the EquiDTB framework, which leverages physics-inspired equivariant neural networks (NN) to parameterize scalable and transferable many-body Δ TB potentials, replacing the standard pairwise DFTB repulsive potential. This advancement extends the applicability of our ML-corrected DFTB approach to larger molecules and non-covalent systems (including only C, N, O, and H atoms), going beyond the chemical space represented in the training QM datasets. The enhanced performance of EquiDTB over the standard TB methods is demonstrated by the accurate computation of the atomic forces of S66x8 molecular dimers, as well as their interaction energies. Moreover, EquiDTB can be effectively employed to explore the potential energy surfaces of large and flexible drug-like molecules—for example, to determine the minimum energy path between isomers, analyze structural transitions during dynamical simulations, compute vibrational modes, and investigate energetic rankings. The performance for single molecules slightly decreases when the DFTB electronic energy is reduced to first-order but remains superior to standard TB methods. Our work thus demonstrates that an optimal integration of an equivariant NN with QM datasets can advance the DFTB method while maintaining high efficiency, paving the way for reliable (bio)molecular simulations.

Medrano Sandonas, Leonardo [Technische Universität↗
DOE OSTI2014

A precision measurement of the neutron 2 . Probing the color force

The g 2 nucleon spin-dependent structure function measured in electron deep inelastic scattering contains information beyond the simple parton model description of the nucleon. It provides insight into quark-gluon correlations and a path to access the confining local color force a struck quark experiences just as it is hit by the virtual photon due to the remnant di-quark. The quantity d 2 , a measure of this local color force, has its information encoded in an x 2 weighted integral of a linear combination of spin structure functions g 1 and g 2 and thus is dominated by the valence-quark region at large momentum fraction x. To date, theoretical calculations and experimental measurements of the neutron d 2 differ by about two standard deviations. Therefore, JLab experiment E06-014, performed in Hall A, made a precision measurement of this quantity at two mean four momentum transfers values of 3.21 and 4.32 GeV 2 . Double spin asymmetries and absolute cross-sections were measured in both DIS and resonance regions by scattering longitudinally polarized electrons at beam energies of 4.74 and 5.89 GeV from a longitudinally and transversely polarized 3 He target. Results for the absolute cross-sections and spin structure functions on 3 He will be presented in the dissertation, as well as results for the neutron d 2 and extracted color forces.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Powering the Blue Economy - Ocean Observing Use Cases Report

The "Powering the Blue Economy" (PBE) Report identified ocean observing and autonomous underwater vehicle (AUV) recharge as near-term markets with significant potential for marine energy integration when specified qualitative and quantitative assessment criteria were used. The ocean observing market (including AUVs) scored high relative to other markets analyzed in the PBE Report with respect to market size, marine renewable energy (MRE) compatibility with functional requirements, competitive positioning (i.e., MRE versus other power sources), path to market, and alignment to the Department of Energy Water Power Technologies Office (WPTO) and other agencies' objectives. Based on this scoring, Pacific Northwest National Laboratory (PNNL) and the National Renewable Energy Laboratory (NREL) pursued the development of five use cases that represent a spectrum of ocean observation platforms, fixed and mobile, to explore the present and future power needs that might be satisfied by marine energy. The use cases were described and analyzed for this potential by examining current missions and future needs, evaluating the mix of renewable energy sources that might satisfy those needs at sea, and understanding the overall cost drivers that might enable this application.

14 SOLAR ENERGY↗
DOE OSTI2025

Hazard Detection Detector Cards

This report presents a comprehensive summary of five advanced anomaly detection tools developed and deployed by Oak Ridge National Laboratory in support of the VA’s Health Information Technology modernization. These detectors—Order Path Tracker, Trend Watcher, Pain Pointer, Performance Monitor, and Patient Record Flag Detector—leverage statistical and machine learning methods to monitor workflow disruptions, detect anomalies in care sequences and volumes, identify bottlenecks, and track system-level performance metrics across VistA and Millennium systems. All detectors have been integrated into the Health Data Analytics Platform (HDAP), with most having completed deployment and testing using live data from targeted stations in cardiology and oncology domains. This work enhances VA’s capacity for proactive system surveillance, promotes patient safety, and informs data-driven operational improvements across the EHR ecosystem.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

TRANSFORM: Catalyzing the Transition to a 21st Century Energy Economy - JISEA 2019 Annual Report

The Joint Institute for Strategic Energy Analysis (JISEA) provides leading-edge, objective, high impact research and analysis to guide transformative global energy investment and policy decisions. Through strategic insights and worldwide dialogue, JISEA explores the intersections of the environmental, social, financial, technological, and political elements of energy systems on the path to a clean energy economy. JISEA's work informs innovative solutions that advance the goals of sustainability, economic prosperity, and resilience. JISEA research and analysis provided decision-making support to industry, the financial sector, and government with a focus on the following strategic areas: Energy Systems Integration and Transformation, Energy in the Global Water-Food Nexus, and Circular Energy Economy.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2012

Precision Measurement of the Neutron $d_{2}$ : A Probe of the Color Force

The $g_2$ nucleon spin-dependent structure function measured in electron deep inelastic scattering contains information beyond the simple parton model description of the nucleon. It provides insight into quark-gluon correlations and a path to access the confining local color force a struck quark experiences just as it is hit by the virtual photon due to the remnant di-quark. The quantity $d_2$, a measure of this local color force, has its information encoded in an $x^2$ weighted integral of a linear combination of spin structure functions $g_1$ and $g_2$ and is dominated by the valence-quark region at large momentum fraction $x$. To date, theoretical calculations and experimental measurements of the neutron $d_2$ differ by about two standard deviations. As a result, JLab experiment E06-014, performed in Hall A, made a precision measurement of this quantity. Double spin asymmetries and absolute cross-sections were measured in both DIS and resonance regions by scattering longitudinally polarize electrons at beam energies of 4.74 and 5.89 GeV from a longitudinally and transversely polarized $^3$He target. Preliminary results for the absolute cross-sections and spin structure functions on $^3$He will be presented as well as preliminary results for $d_2$ on $^3$He.

Posik, Matthew↗
DOE OSTI2025

Imaging Photonic Resonances within an All‐Dielectric Metasurface via Photoelectron Emission Microscopy

Dielectric metasurfaces, through volume‐type photonic resonances, enable precise control of light‐matter interactions for applications including imaging, holography, and sensing. The application space of dielectric metasurfaces has extended from infrared to visible wavelengths by incorporating high refractive index materials, such as titanium dioxide (TiO 2 ). Understanding the fundamental and fabrication limits for these applications requires metrology with nanoscale resolution, sensitivity to electromagnetic fields within the meta‐atom volume, and far‐field excitation. In this work, photoelectron emission microscopy (PEEM) is used to image field distributions of photonic resonances in a TiO 2 metasurface excited with far‐field, visible‐wavelength illumination. The local volumetric field variations within the meta‐atoms are analyzed as a function of illumination angle and polarization by comparing photoelectron images to finite‐difference time‐domain simulations. This study determines the inelastic mean free path of very low‐energy (<1 eV) photoelectrons to be 35 ± 10 nm, which is comparable to the meta‐atom height thereby highlighting PEEM sensitivity to resonances within the volume. Additionally, the simulations reveal high sensitivity of PEEM images to an in‐plane component of the illumination k ‐vector. These results demonstrate that photoelectron imaging with subwavelength resolution offers unique advantages for examining light‐matter interactions in volume‐type (as opposed to surface) photonic modes within dielectric nanophotonic structures.

electron inelastic mean free path↗
DOE OSTI2013

Cubature on Wiener Space: Pathwise Convergence

Cubature on Wiener space (Lyons and Victoir in Proc. R. Soc. Lond. A 460(2041):169-198, 2004) provides a powerful alternative to Monte Carlo simulation for the integration of certain functionals on Wiener space. More specifically, and in the language of mathematical finance, cubature allows for fast computation of European option prices in generic diffusion models.We give a random walk interpretation of cubature and similar (e.g. the Ninomiya-Victoir) weak approximation schemes. By using rough path analysis, we are able to establish weak convergence for general path-dependent option prices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Three paths toward the quantum angle operator

We examine mathematical questions around angle (or phase) operator associated with a number operator through a short list of basic requirements. We implement three methods of construction of quantum angle. The first one is based on operator theory and parallels the definition of angle for the upper half-circle through its cosine and completed by a sign inversion. The two other methods are integral quantization generalizing in a certain sense the Berezin–Klauder approaches. One method pertains to Weyl–Heisenberg integral quantization of the plane viewed as the phase space of the motion on the line. It depends on a family of “weight” functions on the plane. The third method rests upon coherent state quantization of the cylinder viewed as the phase space of the motion on the circle. The construction of these coherent states depends on a family of probability distributions on the line.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗