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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 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Energy storage solutions to decarbonize electricity through enhanced capacity expansion modelling

To meet ambitious global decarbonization goals, electricity system planning and operations will change fundamentally. With increasing reliance on variable renewable energy resources, energy storage is likely to play a critical accompanying role to help balance generation and consumption patterns. As grid planners, non-profit organizations, non-governmental organizations, policy makers, regulators and other key stakeholders commonly use capacity expansion modelling to inform energy policy and investment decisions, it is crucial that these processes capture the value of energy storage in energy-system decarbonization. Here we conduct an extensive review of literature on the representation of energy storage in capacity expansion modelling. We identify challenges related to enhancing modelling capabilities to inform decarbonization policies and electricity system investments, and to improve societal outcomes throughout the clean energy transition. Additionally, we further identify corresponding research activities that can help overcome these challenges and conclude by highlighting tangible real-world outcomes that will result from pursuing these research activities. Capacity expansion modelling (CEM) approaches need to account for the value of energy storage in energy-system decarbonization. A new Review considers the representation of energy storage in the CEM literature and identifies approaches to overcome the challenges such approaches face when it comes to better informing policy and investment decisions.

25 ENERGY STORAGE↗
DOE OSTI2023

Temperature Dependence of Nuclear Quadrupole Resonance and the Observation of Metal–Ligand Covalency in Actinide Complexes: 35 Cl in Cs 2 UO 2 Cl 4

We report a study of the temperature dependence of 35 Cl nuclear quadrupole resonance (NQR) transition energies and spin–lattice relaxation times (T 1 ) for 235 U-depleted dicesium uranyl tetrachloride (Cs 2 UO 2 Cl 4 ) aimed at elucidating electronic interactions between the uranium center and atoms in the equatorial plane of the UO 2 2+ ion. The transition frequency decreases slowly with temperature below 75 K and with a more rapid linear dependence above this temperature. The spin–lattice relaxation time becomes shorter with temperature, and as temperatures increase, the T 1 decrease becomes nearly quadratic. The observed trends are reproduced by a model that assumes phonon-induced fluctuations of the electric field gradient tensor and partial electron delocalization from Cl to U. The fit of the theoretical model to experimental data allows a Debye temperature of 96 K to be estimated. Finally, the generalization of this approach to investigations of covalency in actinide–ligand bonding is examined.

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

Evolution of Chain Dynamics and Oxidation States with Increasing Chain Length for a Donor–Acceptor-Conjugated Oligomer Series

While it is known that the chain length strongly affects the properties of π-conjugated polymers, the effects of chain length on the molecular structure, chain conformation, and oxidation state properties in donor–acceptor-type conjugated structures remain unclear. This limits our understanding of how the polymer molecular weight impacts material properties. Here, a discrete and monodisperse oligomer series (n = 3, 5, 7, 9, 15, and 21) and polymers (nPB), composed of the donor 3,4-propylenedioxythiophene (ProDOT), the acceptor benzothiadiazole (BTD), and methylthio end-capping groups, are synthesized by C–H-activated cross-coupling. The molecular structure, molecular weight, and dispersity of each oligomer/polymer are thoroughly characterized by nuclear magnetic resonance spectroscopy, mass spectrometry, and gel permeation chromatography. This series reveals a rod-to-coil transition at n = 15 and coil formation at polymer length scales of ~28 units via solution small-angle neutron scattering characterization. The oxidation states are deciphered via cyclic voltammetry, differential pulse voltammetry, spectroelectrochemistry, and density functional theory calculations. Oligomers 3–9 undergo successive one-electron oxidation steps, while 15 and higher undergo multielectron oxidations per step in CH 2 Cl 2 –TBAPF6 at a Pt ultramicroelectrode. The electronic transition of each oxidation state (1+, 2+, 3+, etc.) is tracked by absorption spectroscopy, revealing a “bipolaron to di-polaron” transition at n = 7 at which shorter oligomers prefer bipolaron formation and longer oligomers prefer di-polaron formation in their dication states. Furthermore, oxidized 15 has a lower electronic transition energy compared to its polymer homologue, as shown by spectroelectrochemistry, revealing a synergy between the chain length and the oxidation state properties. This study proves that the convergence limit between small molecule and polymer behavior occurs at approximately 15 units and highlights the property transitions that occur as a function of chain length for a donor–acceptor class of conjugated organic materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Analyzing the Inflation Reduction Act and the Bipartisan Infrastructure Law for Their Effects on Nuclear Cost Data

Decarbonizing to meet aggressive climate change mitigation targets requires energy transition within all sectors. In the industrial sector, emissions will need to decrease by 65–90% by 2050 to avert global warming greater than 1.5°C (IPCC 2022). The Inflation Reduction Act (IRA), Bipartisan Infrastructure Law (BIL), and Defense Production Act (DPA) have clean energy requirements and provide financial incentives to accelerate the use of clean energy technologies in the industrial sector. It is important to note that IRA is the most extensive action ever taken by Congress and the U.S. government to combat climate change (US CBO 2021, 2022). The energy system provisions comprise most of the estimated climate and energy support. A better understanding of those provisions in the above mentioned acts and laws is crucial to assessing their impact on the equivalent energy costs to the power plant owners (impact on net revenue in $/MWh) across different energy technologies, market deployment potential offered to different energy technologies applications, and energy system research modeling. The purpose of the report is to shed light on IRA and BIL provisions with particular attention to impacts on the nuclear industry. The report also seeks to understand potential equivalent energy cost savings for nuclear energy technologies from other laws and programs in conjunction with IRA, BIL, loan program guarantees, and DPA. The report reviews recent legislation on energy policy and translates that policy to impacts on equivalent nuclear costs for the purpose of modeling policy in energy scenarios.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Pathways to a Sustainable Aviation Ecosystem: Sustainable Aviation for Developing Economies

In the face of climate change, developing countries are innovating to rapidly lower emissions and enable resilient, secure, and just energy transitions. Transportation accounts for roughly one- fifth of global carbon dioxide emissions, making mobility a key focus area for the international community, and is also critical in supporting social equity and human well-being. At the intersection of economic development, mobility, and clean energy, sustainable aviation systems can help simultaneously deliver key climate and clean energy goals to support advanced and decarbonized energy systems.

aircraft↗
DOE OSTI2025

Electronic and optical properties of transition metal impurities in GaN and AlN

The optical properties of Cr(III) impurities are well studied and exploited in 𝛼−Al 2 ⁢O 3 , which enables ruby lasers. Photoluminescence spectra resembling the famous 1.78 eV emission of Cr in 𝛼−Al 2 ⁢O 3 have been observed in other wide-band-gap host materials, in particular AlN. However, it is unclear whether Cr would produce the same emission in the nitrides as in 𝛼−Al 2 ⁢O 3 , especially given the different local environment (tetrahedral vs octahedral coordination). We investigate the electronic and optical properties of transition metal substitutional impurities (Cr, Co, Ni, and Cu) in wurtzite GaN and AlN from first principles, utilizing hybrid density functional theory. We calculate the optical transition energies using a constrained occupation approach that accounts for the multideterminant nature of the excited states. Our results indicate that substitutional Cr(III) is not responsible for the emission near 1.78 eV observed in the nitrides. Among the examined impurities, only substitutional Co(II) produces emission near 1.78 eV. Based on the favorable properties of Co(II) (low formation energy, small Huang-Rhys factor, and an 𝑆 = 3/2 ground state) we propose it as a promising single-photon emitter or spin qubit. We additionally assign the PL peak observed near 1.05 eV in GaN and AlN to the 2 𝐸→ 4 𝐴 2 transition of the Ni(III) substitution.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Characterizing the Geothermal Lithium Resource at the Salton Sea

The energy transition towards a more sustainable and renewable future is a pivotal global endeavor. Central to this shift for the United States is the critical role of domestically sourced lithium, a key mineral in the production of high-performance batteries essential for electric vehicles and renewable energy storage systems. This has driven the United States to invest heavily in a domestic supply chain for batterygrade lithium to enhance energy security, reduce supply chain vulnerabilities, and foster economic growth by tapping into local resources. A notable example is the Biden Administration’s “American Battery Materials Initiative,” which was included in the $2.8-billion Bipartisan Infrastructure Law (The White House, 2022).

25 ENERGY STORAGE↗
DOE OSTI2025

Comprehensive techno-economic and life cycle greenhouse gases analysis of green ammonia production utilizing PV and wind energy: Jordan as a case study

Ammonia (NH 3 ) has emerged as a critical player in the global energy transition due to its potential as a low-carbon fuel. Conventional ammonia production methods, primarily through steam methane reforming, are significant contributors to global CO 2 emissions. This study investigates the potential of green ammonia production in Jordan by leveraging the country's abundant solar photovoltaic and wind energy resources. A comprehensive techno-economic and life cycle greenhouse gas analysis was conducted to compare green ammonia production with conventional grey and blue ammonia pathways. Here, the study utilized spatial mapping to assess renewable energy capacity factors across Jordan and optimized the integration of hybrid PV/wind systems with proton exchange membrane (PEM) electrolyzers. The results indicate that the levelized cost of green ammonia (LCOA) in Jordan varies between 900 USD/kg NH 3 and 2500 USD/kg NH 3 which is significantly higher than grey ammonia (similar to 360 USD/kg NH 3 ). Nevertheless, the carbon intensity of green ammonia production (between 0.1 kg CO 2eq /kg NH 3 and 0.5 kg CO 2eq /kg NH 3 ) is much lower than the grey ammonia (1.8 kg CO 2eq /kg NH 3 ). Finally, the results indicate that considering future reductions in capital costs and advancement in renewable energy systems and PEM electrolyzers as well as the ability to sell the co-product O 2 can reduce the LCOA by up to 92 % and make it competitive with grey ammonia.

Green Ammonia↗
DOE OSTI2022

Incorporating energy justice into utility-scale photovoltaic deployment: A policy framework

Utility-scale photovoltaic (PV) installations made up 77 GW (6%) of installed capacity in the United States, as of the end of 2021. This will grow to more than 500 GW by 2050 under a mid-case projection or more than 800 GW if solar costs decline more rapidly. While utility-scale PV is projected to grow rapidly, to date, unlike energy efficiency or distributed PV, utility-scale PV has not been used to provide substantial financial benefits to underserved communities, either through ownership, financing of assets, or direct electricity bill reduction. We assess two mechanisms through which utility-scale PV could benefit underserved communities. We find that while a framework for direct electricity bill reduction can be meaningful to customers, this mechanism falls short of providing restorative justice via wealth creation for minority-owned businesses. In contrast, we find that a framework for procurement of utility-scale PV by public and private entities from PV projects that are financed, owned, and/or developed by minority-owned businesses can provide this restorative justice benefit, and thereby facilitate an equitable energy transition. We conclude with concrete recommendations for new policies and programs to ensure that the benefits of utility-scale PV systems are distributed to underserved communities.

14 SOLAR ENERGY↗
DOE OSTI2023

Microreactor Applications in U.S. Markets: Evaluation of State-Level Legal, Regulatory, Economic and Technology Implications

This report provides an evaluation of state-level legal, regulatory, economic and technology implications for microreactor applications in U.S. markets. The initial focus is on Alaska (AK) and Wyoming (WY) energy markets serving location-specific energy needs for electricity and heat. A state-by-state evaluation of current carbon/carbon-related policies and nuclear policies is conducted to assess broader market applicability in states undergoing energy transitions.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2023

LA100 Equity Strategies. Chapter 7: Housing Weatherization and Resilience

The LA100 Equity Strategies project integrates community guidance with robust research, modeling, and analysis to identify strategy options that can increase equitable outcomes in Los Angeles' clean energy transition. This chapter focuses on housing weatherization and access to cooling as means to achieve more equitable resilience to heat waves during unplanned power outages. Specifically, NREL used weather, housing, and socioeconomic data to characterize LA's residential building stock. We?developed a residential building stock model to simulate the energy use of 50,000 dwellings representing the diversity of housing types, appliances, climate zones, and household incomes across Los Angeles. We then simulated and evaluated the impacts of 10 building envelope and cooling upgrades on indoor temperature - a main cause of heat-induced health risks-over a 4-day power outage during a heat wave. We examined occupant exposure to extreme heat and how heat exposure changes with each upgrade across income, tenure (renter/owner status), building type, and disadvantaged community (DAC) status. We also examined upgrade costs and utility bills. Based on the results of our analysis and community guidance, we identified building envelope upgrades and cooling strategies that could save lives and maintain safe home temperatures for LA's low-income households in the event of a planned or unplanned power outage during a summer heat wave. Research was guided by input from the community engagement process, and associated equity strategies are presented in alignment with that guidance.

building envelope↗
DOE OSTI2023

LA100 Equity Strategies. Chapter 6: Universal Access to Safe and Comfortable Home Temperatures

The LA100 Equity Strategies project integrates community guidance with robust research, modeling, and analysis to identify strategy options that can increase equitable outcomes in Los Angeles' clean energy transition. This chapter focuses on housing weatherization and cooling technologies as means to increase access to safe and comfortable home temperatures. Lack of cooling access and use can have severe health impacts on building occupants during heat waves. Specifically, NREL developed and used a residential building stock model to simulate the energy use of 50,000 dwellings representing the diversity of housing types, appliances, climate zones, and household incomes across Los Angeles. We compared a baseline scenario with seven upgrade scenarios. Five scenarios cooled the entire household and featured cooling systems at varying efficiency levels with various improvements to the envelope, roof, and shading, and two scenarios cooled a single room in a household with no prior cooling using either a room air-conditioning or a heat pump system. For each scenario, we evaluated impacts on utility bills, payback periods, and changes in energy burdens, as well as ability to achieve safe and comfortable temperatures. We also examined the effects of building types (multifamily vs. single-family) on indoor air temperatures. Based on the results of modeling, analysis, and community guidance, we identified six short-term and two long-term strategies for improving access to building envelope upgrades and cooling strategies that could save lives and maintain safe home temperatures for Los Angeles' low-income households during heat waves. Research was guided by input from the community engagement process, and associated equity strategies are presented in alignment with that guidance.

air conditioning↗
DOE OSTI2024

Force-Free Identification of Minimum-Energy Pathways and Transition States for Stochastic Electronic Structure Theories

Here, the accurate mapping of potential energy surfaces (PESs) is crucial to our understanding of the numerous physical and chemical processes mediated by atomic rearrangements, such as conformational changes and chemical reactions, and the thermodynamic and kinetic feasibility of these processes. Stochastic electronic structure theories, e.g., Quantum Monte Carlo (QMC) methods, enable highly accurate total energy calculations that in principle can be used to construct the PES. However, their stochastic nature poses a challenge to the computation and use of forces and Hessians, which are typically required in algorithms for minimum-energy pathway (MEP) and transition state (TS) identification, such as the nudged elastic band (NEB) algorithm and its climbing image formulation. Here, we present strategies that utilize the surrogate Hessian line-search method, previously developed for QMC structural optimization, to efficiently identify MEP and TS structures without requiring force calculations at the level of the stochastic electronic structure theory. By modifying the surrogate Hessian algorithm to operate in path-orthogonal subspaces and at saddle points, we show that it is possible to identify MEPs and TSs by using a force-free QMC approach. We demonstrate these strategies via two examples, the inversion of the ammonia (NH 3 ) molecule and the nucleophilic substitution (S N 2) reaction F – + CH 3 F → FCH 3 + F – . We validate our results using Density Functional Theory (DFT)- and Coupled Cluster (CCSD, CCSD(T))-based NEB calculations. We then introduce a hybrid DFT-QMC approach to compute thermodynamic and kinetic quantities, free energy differences, rate constants, and equilibrium constants that incorporates stochastically optimized structures and their energies, and show that this scheme improves upon DFT accuracy. Our methods generalize straightforwardly to other systems and other high-accuracy theories that similarly face challenges computing energy gradients, paving the way for highly accurate PES mapping, transition state determination, and thermodynamic and kinetic calculations at significantly reduced computational expense.

Iyer, Gopal R.↗
DOE OSTI2025

Nanoindentation’s imprint on an advanced society: Toward application conditions at the extremes

Abstract As society strives for a more sustainable future, key technologies depend on advanced materials development. Nanoindentation enables highly localized nanoscale measurement of mechanical properties, crucial for optimizing the performance of functional materials. Coupled with chemical charging, variable temperatures, or high deformation speeds, it offers insights into pressing materials science challenges necessary for sustainable energy transitions. This article explores the role of nanoindentation in advancing vital next-generation technologies. Graphical abstract

36 MATERIALS SCIENCE↗
DOE OSTI2024

A Model of Large Scale Electrochemical Direct Ocean Capture Under Variable Power

Since limiting warming to 1.5 degrees C by 2100 will not only require an energy transition but also billions of tons of carbon dioxide (CO2) removal per year, it is essential to expand these efforts. This can be done offshore via electrochemical direct ocean capture (eChem DOC) which extracts CO2 from seawater that can later be stored underground or converted to products. Deployments of eChem DOC will be powered by renewable energy and therefore need to function with variable power inputs. This project aims to support future large-scale deployments by developing a model of eChem DOC operation, informed by industry and literature, and assessing its performance under variable power and varying designs. Initial analysis suggests that discretizing the eChem system has a higher impact on increasing overall capture than storing the chemical solutions to continue capture during periods of lower power availability, but this is likely situation dependent. Future work will use more realistic power profiles.

direct ocean capture↗
DOE OSTI2023

Optimization of the generator coordinate method with machine-learning techniques for nuclear spectra and neutrinoless double- β decay: Ridge regression for nuclei with axial deformation

The generator coordinate method (GCM) is an important tool of choice for modeling large-amplitude collective motion in atomic nuclei. The computational complexity of the GCM increases rapidly with the number of collective coordinates. It imposes a strong restriction on the applicability of the method. In this work, we propose a subspace-reduction algorithm that employs optimal statistical ML models as surrogates for exact quantum-number projection calculations for norm and Hamiltonian kernels. The model space of the original GCM is reduced to a subspace relevant for nuclear low energy spectra and the NME of ground state to ground state 0νββ decay based on the orthogonality condition (OC) and the energy-transition-orthogonality procedure (ENTROP), respectively. For simplicity, the polynomial ridge regression (RR) algorithm is used to learn the norm and Hamiltonian kernels of axially deformed configurations. The efficiency and accuracy of this algorithm are illustrated for 76 Ge and 76 Se by comparing results obtained using the optimal RR models to direct GCM calculations. The low-lying energy spectra of 76 Ge and 76 Se, as well as the 0νββ-decay NME between their ground states, are computed. Furthermore, the results show that the performance of the GCM+OC/ENTROP+RR is more robust than that of the GCM+RR alone, and the former can reproduce the results of the original GCM calculation accurately with a significantly reduced computational cost.

59 ≤ A ≤ 89↗
DOE OSTI2025

Impact of hole polaron formation on excitonic transitions in MgO from first principles

Here, we present a first-principles investigation of the excitonic properties of magnesia (MgO), an ionic insulator known to host hole polarons. We combine a density functional theory-based approach for structural relaxation in the presence of the hole and many-body perturbation theory to describe the excitonic properties. We determine that the hole polaron introduces new in-gap occupied states 0.6–0.8 eV above the valence band maximum that lead to two low-energy peaks in the optical spectrum. The predicted redshift of the lowest-energy transition due to polaron formation of 0.8 eV agrees well with the experimental Stokes shift of 0.8–0.9 eV. Analysis of the exciton wave function indicates that the electron-hole pair consists of a localized hole and delocalized electron, but that the wave function retains its Wannier-Mott character even in the presence of the hole polaron. Our study demonstrates that combining these previously established methods allows for a relatively computationally inexpensive approach to studying the exciton polaron in materials where only one charge carrier forms a polaron.

electronic structure↗
DOE OSTI2024

Integrated assessment modeling of a zero-emissions global transportation sector

Currently responsible for over one fifth of carbon emissions worldwide, the transportation sector will need to undergo a substantial technological transition to ensure compatibility with global climate goals. Few studies have modeled strategies to achieve zero emissions across all transportation modes, including aviation and shipping, alongside an integrated analysis of feedbacks on other sectors and environmental systems. Here, we use a global integrated assessment model to evaluate deep decarbonization scenarios for the transportation sector consistent with maintaining end-of-century warming below 1.5 °C, considering varied timelines for fossil fuel phase-out and implementation of advanced alternative technologies. We highlight the leading low carbon technologies for each transportation mode, finding that electrification contributes most to decarbonization across the sector. Biofuels and hydrogen are particularly important for aviation and shipping. Our most ambitious scenario eliminates transportation emissions by mid-century, contributing substantially to achieving climate targets but requiring rapid technological shifts with integrated impacts on fuel demands and availability and upstream energy transitions.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗