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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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Nonadiabatic Derivative Couplings through Multiple Franck–Condon Modes Dictate the Energy Gap Law for Near and Short-Wave Infrared Dye Molecules
Near infrared (NIR, 700–1000 nm) and short-wave infrared (SWIR, 1000–2000 nm) dye molecules exhibit significant nonradiative decay rates from the first singlet excited state to the ground state. While these trends can be empirically explained by a simple energy gap law, detailed mechanisms of nearly universal behavior have remained unsettled for many cases. Theoretical and experimental results for two representative NIR/SWIR dye molecules reported here clarify the key mechanism for the observed energy gap law behavior. It is shown that the first derivative nonadiabatic coupling terms serve as major coupling pathways for nonadiabatic decay processes from the first excited singlet state to the ground state for these NIR and SWIR dye molecules and that vibrational modes other than the highest frequency modes also make significant contributions to the rate. Finally, this assessment is corroborated by further theoretical comparison with possible alternative mechanisms of intersystem crossing to triplet states and also by comparison with experimental data for deuterated molecules.
Tunable noninteracting free-energy density functionals for high-energy-density physics applications
In this work, we introduce the concept of a tunable noninteracting free-energy density functional and present two examples realized: (i) via a simple one-parameter convex combination of two existing functionals and (ii) via the construction of a generalized gradient approximation (GGA) enhancement factor that contains one free parameter and is designed to satisfy a set of incorporated constraints. Functional (i), constructed as a combination of the local Thomas–Fermi and a pseudopotential-adapted GGA for the noninteracting free-energy, has already demonstrated its practical usability for establishing the high temperature end of the equation of state of deuterium [Phys. Rev. B 104, 144104 (2021)] and CHON resin [Phys. Rev. E 106, 045207 (2022)] for inertial confinement fusion applications. Hugoniot calculations for liquid deuterium are given as another example of how the application of computationally efficient orbital-free density functional theory (OF-DFT) can be utilized with the employment of the developed functionals. Once the functionals have been tuned such that the OF-DFT Hugoniot calculation matches the Kohn–Sham solution at some low-temperature point, agreement with the reference Kohn–Sham results for the rest of the high temperature Hugoniot path is very good with relative errors for compression and pressure on the order of 2% or less.
Two-Level Decentralized-Centralized Control of Distributed Energy Resources in Grid-Interactive Efficient Buildings
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Wave Energy Converter SIMulator (WEC-SIM) Support for an Adaptive Wave Energy Converter by Ocean Motion Technologies
Scripts from project git repo + tutorial slide deck generated for the TEAMER RFTS 1 collaborative project between Ocean Motion Technologies, Inc. and Sandia National Laboratories + National Renewable Energy Laboratory. The project simulates an adaptive wave energy converter through CAD, FEA, and analysis code. All materials in this submission are considered proprietary subject to terms and conditions detailed in the CRADA Agreement.
Kelp Energy Products and Marine Renewable Energy for Coastal Alaska Communities
This document summarizes the results of a U.S. Department of Energy (DOE)-sponsored project conducted to understand, evaluate, and address the challenges related to kelp processing and alternative off-season use of the seafood industry capacity in Alaska, and address the potential use of marine renewable energy (MRE) systems to provide the necessary power for potential unit operations associated with kelp processing.
Reducing Energy Use and Making Energy More Efficient in the Native Village of Kiana (Final Technical Report)
Final technical report for grant to the Native Village of Kiana as a part of the DOE Remote Alaska Communities Energy Efficiency (RACEE) competition. This project implemented energy efficiency and heat recovery projects in the remote village of Kiana.
Energy Sources 101: Introduction to Energy Resources and Conversion Technologies
This presentation serves as an introduction to energy resources and converstion technologies presenting information on petroleum, natural gas, nuclear, solar, wind, hydro, and geothermal energy.
Advanced Data Center Energy Opportunities: Cloud and Infrastructure CoP - Data Center Energy and Efficiency with AI Adoption
The NLR portion of the "Cloud & Infrastructure CoP - Data Center Energy and Efficiency with AI Adoption" web meeting will cover data center locations, energy use and load growth, best practices, performance metrics, transition to direct liquid cooled data center equipment, and NLR's approach to optimizing data center.
Household Energy Use in Pennsylvania's Delaware Valley: An Energy-Focused Housing Stock Analysis
This report covers the housing stock analysis of the Energy to Communities Delaware Valley project. The analysis covers the housing stock of Bucks, Chester, Delaware, and Montgomery counties that border Philadelphia County in southeast Pennsylvania. It focuses primarily on single-family houses including their existing characteristics and energy consumption and the potential impact of various retrofit measure packages applied to them. This analysis was a collaborative effort among the project team, including national lab researchers and local organizations. It derives primarily from results of modeling tools from the national labs, especially NLR's ResStock, supplemented by key information from the study area.
Developing a Marine Energy Workforce Pipeline
Marine Energy is a nascent, but growing industry and will need a strong workforce to be successful. This paper examines the resources and programs needed to achieve the industry's goals.
Next Generation Nuclear Energy: Advanced Reactors and Integrated Energy Systems
Overview presentation to be used in multiple venues to discuss the current state of advanced nuclear energy and integrated energy systems.
Integrated Energy Systems: Extending Nuclear Energy to Support a Decarbonized Industrial Sector
Panel presentation and discussion on "Nuclear Energy for Industrial Uses: Bridging the Gap." This presentation will introduce the motivation for extended use of nuclear energy and will provide brief insight into historical experience and current programs on the topic.
Energy Transitions Initiative Partnership Project Targets Gaps in Energy Resilience: Technical Assistance Network Works Alongside Communities to Shore Up Vulnerabilities
This fact sheet provides a general overview of the Energy Transitions Initiative Partnership Project (ETIPP). It describes the general purpose of the program, and provides some general examples of technical assistance that could be offered through the program.
OES-Environmental 2020 State of the Science Report: Environmental Effects of Marine Renewable Energy Development Around the World. Report for Ocean Energy Systems (OES)
This report summarizes the state of the science related to marine renewable energy devices and their interactions with and effects on the marine environment, the animals that live there, and the habitats that support them. This report serves an update and a complement to the 2016 Annex IV report. https://tethys.pnnl.gov/publications/state-of-the-science-2020
Anode-Free Full Cells: A Pathway to High-Energy Density Lithium-Metal Batteries
Not provided.
Hybrid Quantum Mechanical, Molecular Mechanical, and Machine Learning Potential for Computing Aqueous-Phase Adsorption Free Energies on Metal Surfaces
Performing reliable computer simulations of elementary processes occurring at metal–water interfaces is pivotal for novel catalyst design in sustainable energy applications. Computational catalyst design hinges on the ability to reliably and efficiently compute the potential energy surface (PES) of the system. Here, due to the large system sizes needed for studying processes at liquid water–metal interfaces, these systems can currently not be described using density functional theory (DFT). In this work, we used a hybrid quantum mechanical, molecular mechanical, and machine learning potential for studying the adsorption behavior of phenol, atomic hydrogen, 2-butanol, and 2-butanone on the (0001) facet of Ru under reducing conditions when Ru is not oxidized. Specifically, we describe the adsorbate and the surrounding metal atoms at the DFT level of theory. Here, we also considered the electrostatic field effect of the water molecules on adsorbate–metal interactions. Next, for the water–water and water–adsorbate interactions, we used established classical force fields. Finally, for the water–Ru surface interaction, for which no reliable force fields have been published, we used Behler–Parrinello high-dimensional neural network potentials (HDNNPs). Employing this setup, we used our explicit solvation for metal surface (eSMS) approach to compute the aqueous-phase effect on the low-coverage adsorption of selected molecules and atoms on the (0001) facet of Ru. In agreement with previous experimental and computational studies of oxygenated molecules over transition metal facets, we found that liquid water destabilizes the tested adsorbates on Ru(0001). Interestingly, our findings indicate that adsorbates on Ru are less affected by the presence of an aqueous phase than on other transition metals (e.g., Pt), highlighting the necessity of experimental investigations of Ru-based catalytic systems in liquid water.