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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 1,045 records · Page 58
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Evolving data standards for cryo-EM structures

Electron cryo-microscopy (cryo-EM) is increasingly being used to determine 3D structures of a broad spectrum of biological specimens from molecules to cells. Anticipating this progress in the early 2000s, an international collaboration of scientists with expertise in both cryo-EM and structure data archiving was established (EMDataResource, previously known as EMDataBank). The major goals of the collaboration have been twofold: to develop the necessary infrastructure for archiving cryo-EM-derived density maps and models, and to promote development of cryo-EM structure validation standards. We describe how cryo-EM data archiving and validation have been developed and jointly coordinated for the Electron Microscopy Data Bank and Protein Data Bank archives over the past two decades, as well as the impact of evolving technology on data standards. Just as for X-ray crystallography and nuclear magnetic resonance, engaging the scientific community via workshops and challenging activities has played a central role in developing recommendations and requirements for the cryo-EM structure data archives.

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

TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations

TURBOMOLE is a collaborative, multi-national software development project aiming to provide highly efficient and stable computational tools for quantum chemical simulations of molecules, clusters, periodic systems, and solutions. The TURBOMOLE software suite is optimized for widely available, inexpensive, and resource-efficient hardware such as multi-core workstations and small computer clusters. TURBOMOLE specializes in electronic structure methods with outstanding accuracy–cost ratio, such as density functional theory including local hybrids and the random phase approximation (RPA), GW-Bethe–Salpeter methods, second-order Møller–Plesset theory, and explicitly correlated coupled-cluster methods. TURBOMOLE is based on Gaussian basis sets and has been pivotal for the development of many fast and low-scaling algorithms in the past three decades, such as integral-direct methods, fast multipole methods, the resolution-of-the-identity approximation, imaginary frequency integration, Laplace transform, and pair natural orbital methods. This review focuses on recent additions to TURBOMOLE’s functionality, including excited-state methods, RPA and Green’s function methods, relativistic approaches, high-order molecular properties, solvation effects, and periodic systems. A variety of illustrative applications along with accuracy and timing data are discussed. Moreover, available interfaces to users as well as other software are summarized. TURBOMOLE’s current licensing, distribution, and support model are discussed, and an overview of TURBOMOLE’s development workflow is provided. Challenges such as communication and outreach, software infrastructure, and funding are highlighted.

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

Amplification of primordial perturbations from the rise or fall of the inflaton

The next generation of cosmic microwave background, gravitational wave, and large scale structure, experiments will provide an unprecedented opportunity to probe the primordial power spectrum on small scales. An exciting possibility for what lurks on small scales is a sharp rise in the primordial power spectrum: this can lead to the formation of primordial black holes, providing a dark matter candidate or the black holes observed by the LIGO-Virgo collaboration. In this study we develop a mechanism for the amplification of the small-scale primordial power spectrum, in the context of single-field inflation with a step-like feature in the inflaton potential. Specifically, we consider both the upward and the downward step in the potential. We also discuss the possibility of the strong coupling between perturbations because the rapid changes of the potential derivatives with the time-dependent field value, caused by the step-like feature, could make the coupling stronger. As a result, we find that the perturbations can remain weakly coupled yet sufficiently enhanced if the step realizes the rapid changes of the potential derivatives in some fraction of an e-fold, Script O(P R 1/2) ≲ ΔN < 1, where P R is the power spectrum of the curvature perturbation at that time. We also discuss the PBH formation rate from the inflaton trapping at the local minimum, which can occur in the potential with an upward step.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Bound states of Ω baryons in light nuclei

Here, we investigate bound states of light Ω 3⁢𝑥 clusters (𝑥=𝑠,𝑐), motivated by the Ω 3⁢𝑠 ⁢𝑁 potential recently developed by the HAL QCD collaboration. To regularize this potential, we remove the deeply attractive core at 𝑟 < 0.4 fm and parametrize the long-range component (𝑟 > 0.4 fm) using a two-range Gaussian form. This procedure preserves the relevant two-body bound-state energy while having a negligible effect on the Ω 3⁢𝑠⁢ 𝑁⁢𝑁 and Ω 3⁢𝑠⁢ Ω 3⁢𝑠 ⁢𝑁 systems. An effective Ω 3⁢𝑠 ⁢𝛼 potential is then constructed by fitting a two-range Gaussian function to the long-range component of the folding potential, enabling calculations of the bound-state energies of the Ω 3⁢𝑠⁢ 𝛼, Ω 3⁢𝑠⁢ 𝛼⁢𝛼, and Ω 3⁢𝑠 ⁢Ω 3⁢𝑠 ⁢𝛼 systems. The regularization procedure leads to a substantial reduction in bound-state energies compared to those obtained with the original potential. We further extend the analysis to Ω 3⁢𝑐 -cluster systems by introducing an Ω 3⁢𝑐 ⁢𝑁 interaction, derived by comparing the existing Ω 3⁢𝑠⁢ Ω 3⁢𝑠 and Ω 3⁢𝑐 ⁢Ω 3⁢𝑐 potentials. Our results suggest that several parametrizations predict bound states in Ω 3⁢𝑐 -containing clusters. Finally, the Ω 3⁢𝑠 ⁢Ω 3⁢𝑠 interaction is described using a contactlike potential approach, motivated by the effective field theory.

binding energy & masses↗
DOE OSTI2021

Advanced extraction of the deuteron charge radius from electron-deuteron scattering data

To extract the charge radius of the proton, $r_{p}$, from the electron scattering data, the PRad collaboration at Jefferson Lab has developed a rigorous framework for finding the best functional forms - the fitters - for a robust extraction of $r_{p}$ from a wide variety of sample functions for the range and uncertainties of the PRad data. In this work we utilize and further develop this framework. Herein we discuss methods for searching for the best fitter candidates as well as a procedure for testing the robustness of extraction of the deuteron charge radius, $r_{d}$, from parameterizations based on elastic electron-deuteron scattering data. The ansatz proposed in this paper for the robust extraction of $r_{d}$, for the proposed low-$Q^{2}$ DRad experiment at Jefferson Lab, can be further improved once there are more data.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Demonstration of the HeRALD superfluid helium detector concept

The SPICE/HeRALD collaboration is performing research and development to enable studies of sub-GeV dark matter models using a variety of target materials. Here we report our recent progress on instrumenting a superfluid 4 He target mass with a transition-edge sensor based calorimeter to detect both atomic signals (scintillation) and 4 He quasiparticle (phonon and roton) excitations. The sensitivity of HeRALD to the critical “quantum evaporation” signal from 4 He quasiparticles requires us to block the superfluid film flow to the calorimeter. We have developed a heat-free film-blocking method employing an unoxidized Cs film, which we implemented in a prototype “HeRALD v0.1” detector of ~10 g target mass. This article reports initial studies of the atomic and quasiparticle signal channels. Here, a key result of this work is the measurement of the quantum evaporation channel’s gain of 0.15±0.01, which will enable 4 He-based dark matter experiments in the near term. With this gain the HeRALD detector reported here has an energy threshold of 145 eV at 5⁢σ, which would be sensitive to dark matter masses down to 220 MeV/c 2 .

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

First Observation of Cyclotron Radiation from MeV-Scale e ± following Nuclear β Decay

We present an apparatus for detection of cyclotron radiation yielding a frequency-based β ± kinetic energy determination in the 5 keV to 2.1 MeV range, characteristic of nuclear β decays. The cyclotron frequency of the radiating β particles in a magnetic field is used to determine the β energy precisely. Our work establishes the foundation to apply the cyclotron radiation emission spectroscopy (CRES) technique, developed by the Project 8 Collaboration, far beyond the 18-keV tritium endpoint region. We report initial measurements of β – ’s from 6 He and β + ’s from 19 Ne decays to demonstrate the broadband response of our detection system and assess potential systematic uncertainties for β spectroscopy over the full (MeV) energy range. To our knowledge, this is the first direct observation of cyclotron radiation from individual highly relativistic β’s in a waveguide. Furthermore, this work establishes the application of CRES to a variety of nuclei, opening its reach to searches for new physics beyond the TeV scale via precision β-decay measurements.

43 PARTICLE ACCELERATORS↗
DOE OSTI2025

Artificial-intelligence-assisted analysis of 28 Si * → 7⁢𝛼 breakup data

Mid-weight 𝛼-conjugate nuclei are predicted to possess exotic toroid like resonances with high angular momenta. The search for these states in 28 Si* is the main point of two published experimental investigations of the peripheral 28 Si + 12 C reaction by Cao and collaborators and by Hannaman and collaborators. In this work, we develop a novel artificial intelligence (AI) based machine learning method utilizing the Gaussian Mixture Model (GMM) to analyze available experimental and theoretical data. Here, we additionally study the reaction with the Hybrid 𝛼-Cluster (H⁡𝛼⁢C) model. In all the examined data, our results suggest the presence of underlying structure which is close to that predicted for toroidal states.

Breakup reactions↗
DOE OSTI2023

ALTRIOS (Advanced Locomotive Technology and Rail Infrastructure Optimization System) [SWR-22-54]

The Advanced Locomotive Technology and Rail Infrastructure Optimization System (ALTRIOS) is a unique, fully integrated, open-source software tool to evaluate strategies for deploying advanced locomotive technologies and associated infrastructure for cost-effective decarbonization. ALTRIOS simulates freight-demand driven train scheduling, mainline meet-pass planning, locomotive dynamics, train dynamics, energy conversion efficiencies, and energy storage dynamics of line-haul train operations. Because new locomotives represent a significant long-term capital investment and new technologies must be thoroughly demonstrated before deployment, this tool provides guidance on the risk/reward tradeoffs of different technology rollout strategies. An open, integrated simulation tool is invaluable for identifying future research needs and making decisions on technology development, routes, and train selection. ALTRIOS was developed as part of a collaborative effort by a team comprising the National Renewable Energy Laboratory (NREL), University of Illinois Urbana-Champaign (UIUC), Southwest Research Institute (SwRI), and BNSF Railway. Python Package: https://pypi.org/project/altrios/ Rust Crate: https://crates.io/crates/altrios-core

Baker, Chad↗
DOE OSTI2025

omni-engineer-lbl (omni) v0.5

This is a fork of the omni-engineer software developed by Pietro Schirano. My collaborators and I are altering the software to work better with our LBNL infrastructure and requirements. The software is a coding agent wrapper around LLM model APIs, and can use any of the APIs provided by LBNL's CBorg service, or any service that uses an OpenAI endpoint(s).

Fong, Timothy [Lawrence Berkeley National Laborato↗
DOE OSTI2022

PIP-II 650 MHz Power Coupler Thermal Studies

The Proton Improvement Plan - II (PIP-II) project is underway at Fermilab with an international collaboration involving CEA in the development and testing of 650 MHz cryomodules. One of the first main contributions of the CEA was the participation in the design efforts for the current 50 KW CW 650 MHz power couplers. This paper reports some of the results of thermal and paramet-ric studies carried out by the CEA on these power couplers

43 PARTICLE ACCELERATORS↗
DOE OSTI2020

DE-EE0007069 – Location, Location, Efficiency! (L.L.E!) (Final Technical Report)

As a participant in Department of Energy's national Better Buildings Challenge, the City of Milwaukee's Environmental Collaboration Office and local partners developed a program to bundle and deliver energy efficiency services to commercial buildings and help bring energy efficiency technologies developed by DOE's Building Technology Office to market. This report summarizes the programs and its results.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

RADIANCE Cybersecurity Plan: Generic Version

Under its Grid Modernization Initiative, the U.S. Department of Energy (DOE), in collaboration with energy industry stakeholders developed a multi-year research plan to support modernizing the electric grid. One of the foundational projects for accelerating modernization efforts is information and communications technology interoperability. A key element of this project has been the development of a methodology for engaging ecosystems related to grid integration to create roadmaps that advance the ease of integration of related smart technology. This document is the product of activities undertaken in 2017 through 2019. It provides a Cybersecurity Plan describing the technology to be adopted in the project with details as per the GMLC Call document.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2020

SOLPS-ITER modeling of drift effects in DIII-D double-null AT configurations (Final Report)

At the DIII-D tokamak, our collaborative research program supported divertor development. Specifically, we focused on slot-type divertors called SAS divertors. Modeling of conceptual SAS configurations with SOLPS-ITER, including full drifts, has provided insights that can guide future modeling and experimental research related to tightly baffled slot divertors.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Impact of Connected Communities

Buildings account for 35% of CO 2 emissions and almost 40% of the United States’ energy use. High-performance homes and neighborhoods play an important role in supporting efforts to decarbonize the US power system by 2035. Significant reductions in CO 2 emissions within the residential sector can be realized through electrification of loads paired with the flexibility created by leveraging smart Internet of Things (IoT) capabilities to shift energy use based on grid signals, thus improving generation/distribution efficiency and maximizing the use of renewable generation capacity. All of this can be achieved while allowing smart home appliances and equipment to meet homeowner needs – including reducing power bills - while optimizing operation in conjunction with the grid using novel control techniques. The Grid-Interactive Efficient Buildings Roadmap by the US Department of Energy’s (DOE’s) Building Technologies Office (BTO) notes that implementing grid-interactive efficient building (GEB) technology has the potential to reduce CO 2 emissions by 80 million tons/year—roughly equivalent to 17 million cars. To achieve this vision, the US Department of Energy’s Oak Ridge National Laboratory (ORNL)—in collaboration with Southern Company Research & Development, Alabama Power, Georgia Power, BTO and the US DOE’s Office of Electricity (OE) —is developing and demonstrating novel connected communities at two locations. Southern Company in turn engaged with industry partners, including design firms, residential developers, and residential HVAC and appliance manufacturers because their participation would be critical to the success of the initial research project, as well as the future scaling to the Southern Company service territory and beyond. Impacts of the Connected Communities projects in Alabama and Georgia are outlined including: energy, grid services and data management learnings; homeowner feedback; vendor engagement; adoption by utilities; technical, policy and business model challenges.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2021

PD21A680: Additive Manufacturing Process Optimization and Qualification FY21 Year-end Report

This project builds upon knowledge gained from previous projects on Additive Manufacturing (AM) operation, process control and monitoring, repeatability, and process improvement. This project will exclusively focus on metal powder bed additive manufacturing (PBAM). Objective 1: Advance metal powder bed AM R&D capabilities. Perform enhanced R&D on increased build volumes and throughput, safety and handling controls, process monitoring, and diagnostics with a focus on production end-states. Objective 2: Build upon knowledge gained from previous PDRD projects to develop deeper understanding of process controls, essential for transitioning metal AM processes for future applications. Objective 3: Maintain business development and research advantages through collaborations with external industry and university partners.

36 MATERIALS SCIENCE↗
DOE OSTI2020

High-Sensitivity Nuclear-Structure Studies of Rare Isotopes and Few-Electron Systems

This final technical report presents the work that was completed during the award period for DE-SC0017649 related to the structure of nuclei for both astrophysics and tests of the Standard Model, namely: Using trapped bare (and few-electron) radioactive ions to probe the nature of elec- troweak decay modes under extreme conditions for structure and astrophysics, Providing experimental nuclear structure guidance to nuclear theory in systems relevant for testing the Standard Model, and Working with the HPGe sub-group of the FRIB decay station collaboration, which includes the technical development of a next-generation γ-ray spectrometer.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗