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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 955 records · Page 53
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Liquid to crystal Si growth simulation using machine learning force field

Machine learning force field (ML-FF) has emerged as a potential promising approach to simulate various material phenomena for large systems with ab initio accuracy. However, most ML-FFs have been used to study the phenomena relatively close to the equilibrium ground states. In this work, we have studied a far from equilibrium system of liquid to crystal Si growth using ML-FF. Here, we found that our ML-FF based on ab initio decomposed atomic energy can reproduce all the aspects of ab initio simulated growth, from local energy fluctuations to transition temperatures, to diffusion constant, and growth rates. We have also compared the growth simulation with the Stillinger-Weber classical force field and found significant differences. A procedure is also provided to correct a systematic fitting bias in the ML-FF training process, which exists in all training models, otherwise critical results like transition temperature will be wrong.

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

Closing the Gap: A Global Perspective [Slides]

Against the backdrop of negotiations at COP26, a group of internationally recognised research and technology organisations launched a collaboration, with the intention to identify the national and international technology-led opportunities to decarbonise fossil fuel basins globally. This study will evidence the opportunities available to players across the entire energy ecosystem. Governments and funders will be able to spread costs and investment risk, energy companies will develop a greater understanding of the global transition and possible opportunities to develop pilot projects worldwide, and there will be greater incentive to the supply chain once they are aware of the global applicability of certain technologies and technology solutions. Through the analysis and comparison of national energy systems, a number of Net Zero Deployment Strategies and Technology Priorities have been identified, that are shaping the direction of the construction of net zero integrated energy systems globally. These have been considered to design Recommendations for International Collaboration to accelerate the global energy transition.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2023

Accomplishments and challenges of metrics for sustainable energy, population, and economics as illustrated through three countries

The global Sustainable Development Goals require meeting multiple objectives on energy, population, economics, and ecosystems. Development and economic growth as defined by current metrics requires energy inputs, yet energy growth can also increase negative impacts on natural systems. To achieve sustainable development goals, policymakers and technologists will need energy system solutions that consider not only cost and efficiency but also population, quality of life, natural ecosystems, and culture that accommodates different starting points and transition timelines of various countries. To explore possible approaches, this perspectives paper summarizes energy in the context of economic growth and population, illustrating concepts through the diverse status and direction of three countries--Japan, the United States, and Bangladesh--as potential views into a post-growth sustainable future. Four fundamental questions on long-term energy development are identified, related to optimal energy use per capita, sustainable global energy demand, managing an energy transition with stable population, and the need for generalizable approaches across countries.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2020

Recommended Functionalities for Improving Cybersecurity of Distributed Energy Resources

The current electric grid is transitioning through increasing penetration of distributed energy resources (DERs), which include intermittent renewable generation resources on the distribution side. Both the monitoring and control of DERs require extensive data-exchange and communication networks. These networks lead to cyber vulnerabilities and risks of new kinds of cyberattacks that may be extremely destructive for power system operations. Although current standards, such as IEEE Std. 1547-2018, do not discuss cybersecurity measures for DERs, cybersecurity controls should be developed for securing DER systems at the device level, communications level, and applications level. This paper discusses the current industry's best practices related to DER cybersecurity and proposes recommended functionalities for improving the cybersecurity posture of DERs, specifically at the device/distribution level. These practical recommendations have been discussed and verified with the industry through a DER cybersecurity working group.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2022

Unlocking the Potential of Marine Energy Using Hydrogen Generation Technologies

Marine energy, including ocean waves, ocean currents, ocean thermal gradients, tides, and river currents, is a vast and untapped resource that can be harnessed to help enable the transition to renewable energy. Marine energy is an attractive renewable resource because of its energy density, predictability, and persistence. Further, marine energy has the potential to provide energy for utility-scale applications, remote and distributed applications, and rapidly expanding maritime industries, such as aquaculture and shipping. Marine energy technologies are, however, at a nascent stage of development, and a significant amount of the resource is located far from population centers and transmission infrastructure. Accordingly, to unlock the full potential of marine energy, efficient methods of storing and transporting captured marine energy are needed so that the energy can be used when and where it is needed. A promising solution to these energy storage and transportation challenges is to combine marine energy and hydrogen generation technologies. Herein, we provide a high-level analysis of the unique value proposition and technical challenges of combining marine energy and hydrogen technologies. First, we review marine energy technologies, electrolysis technologies, and hydrogen storage methods. Next, we consider specific applications and opportunities for combining the two technologies. Finally, we identify critical R&D challenges that must be overcome to successfully combine marine energy and hydrogen generation technologies. As part of our fact-finding effort in this area, we held a workshop attended by marine energy and hydrogen technology experts from industry, academia, national labs, and government entities to explore the technical challenges and opportunities for combined marine energy and hydrogen generation systems. Our intent is that this document and the report from the workshop can be used in conjunction to help identify and direct research and development that is needed to realize the potential of marine energy-hydrogen systems.

08 HYDROGEN↗
DOE OSTI2021

Computational Math Problems for a Clean Energy Future

Cutting edge computational mathematics are ubiquitous in renewable energy research. Problems in resilient and reliable electric grid operations, infrastructure planning, wind farm yaw control, and more demand sophisticated and scalable computational tools that enable the transition of renewable energy technologies from proof of concept to deployment into our energy system. The mission of the Computational Science Center at NREL is to lead the lab's efforts to solve energy challenges using high-performance computing (HPC), computational science, applied mathematics, scientific data management, visualization, and informatics. In this poster, we provide a short overview of three areas of computational mathematics research at NREL: wind power scenario generation for stochastic grid operations and infrastructure planning, improved rational function approximations for electromagnetic transients codes, and wind farm yaw control using a combination of the Alternating Direction Method of Multipliers (ADMM) and reinforcement learning (RL). Increasing penetrations of renewable energy into power grids motivate the investigation of new approaches to characterizing uncertainty for five-minute economic dispatch problems. Similarly, as the penetration of distributed energy resources on power grids increases, it becomes important to revisit our methods of modelling transient phenomena, i.e. electromagnetic transients programs. Finally, the combination of ADMM and RL for wind farm yaw control presented here can potentially increase the efficiency of the deployed distributed controllers by orders of magnitude.

ADMM↗
DOE OSTI2024

An assessment of existing barriers to market adoption of thermal energy storage in buildings based on interviews with stakeholders

The United States administration recently established a goal of reducing greenhouse gas emissions by half below 2005 levels by 2030 and becoming a carbon-neutral economy by 2050. The transition to renewable energy sources may be significantly aided by energy storage. Energy storage could smooth the delivery of variable or intermittent renewable energy sources such as wind, hydro, and sun by storing excess renewable energy when it’s available and delivering it back when renewable energy production is low. Thermal energy storage (TES) is a way that stores thermal energy by heating or cooling a storage medium, which is then used for space heating and cooling, industrial processes, or power generation purposes later. This TES operation could lessen the demand for electricity in both the winter's and the summer's peak hours of electricity. While there are various studies that focus on the advancements and successes of TES technology, less attention is placed on its market adoption. Therefore, the current study undertakes survey-based interview research to understand the existing market barriers hindering TES application in buildings. A series of interviews were performed in this study with individuals from various backgrounds, ranging from homeowners to market specialists who work for TES manufacturers and utility companies. According to the responses obtained during the interviews, they strongly believe that TES has a high potential to contribute to the nation's grid stability and decarbonization goals, however, there are several barriers that prevent homeowners and heat pump manufacturers from investing in TES applications. The current study divided the responses from various background groups into categories to better understand the current challenges for TES applications in buildings. These responses range from payback concerns from homeowners to the need to develop a new metric to represent the benefits of TES from the heat pump and TES manufacturers. The findings from this study can be used by policymakers, utility companies, and manufacturers to better understand present obstacles and develop strategies to overcome them.

Prem Anand Jayaprabha, Jyothis Anand↗
DOE OSTI2024

Hybrid Star Models in the Light of New Multimessenger Data

Abstract Recent astrophysical mass inferences of compact stars HESS J1731-347 and PSR J0952-0607, with extremely small and large masses respectively, as well as the measurement of the neutron skin of Ca in the CREX experiment challenge and constrain the models of dense matter. We examine the concept of hybrid stars—objects containing quark cores surrounded by nucleonic envelopes—as models that account for these new data along with other inferences. We employ a family of 81 nucleonic equations of state (EOSs) with variable skewness and slope of symmetry energy at saturation density and a constant speed-of-sound EOS for quark matter. For each nucleonic EOS, a family of hybrid EOSs is generated by varying the transition density, the energy jump, and the speed of sound. These models are tested against the data from GW170817 and J1731-347, which favor low-density soft EOS and J0592-0607 and J0740+6620, which require high-density stiff EOS. The addition of J0592-0607's mass measurement to the constraints has no significant impact on the parameter space of the admissible EOS, but allows us to explore the potential effect of pulsars more massive than J0740+6620, if such exists. We then examine the occurrence of twin configurations and quantify the ranges of masses and radii that they can possess. It is shown that including J1731-347 data favors EOSs that predict low-mass twins with M ≲ 1.3 M ⊙ that can be realized if the deconfinement transition density is low. If combined with large speed of sound in quark matter such models allow for maximum masses of hybrid stars in 2.0–2.6 M ⊙ .

Astronomy & Astrophysics↗
DOE OSTI2023

Barrier Heights for Diels–Alder Transition States Leading to Pentacyclic Adducts: A Benchmark Study of Crowded, Strained Transition States of Large Molecules

Theoretical characterization of reactions of complex molecules depends on providing consistent accuracy for the relative energies of intermediates and transition states. Here we employ the DLPNO-CCSD(T) method with core–valence correlation, large basis sets, and extrapolation to the CBS limit to provide benchmark values for Diels–Alder transition states leading to competitive strained pentacyclic adducts. We then used those benchmarks to test a diverse set of wave function and density functional methods for the absolute and relative barrier heights of these transition states. Our results show that only a few of the tested density functionals can predict the absolute barrier heights satisfactorily, although relative barrier heights are more accurate. The most accurate functionals tested are ωB97M-V, M11plus, ωB97X-V, PBE-D3(0), M11, and MN15 with MUDs from best estimates less than 3.0 kcal. Furthermore, these findings can guide selection of density functionals for future studies of crowded, strained transition states of large molecules.

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

Predicting third-body collision efficiencies for water and other polyatomic baths

Low-pressure-limit microcanonical (collisional activation) and thermal rate constants are predicted using a combination of automated ab initio potential energy surface construction, classical trajectories, transition state theory, and a detailed energy- and angular-momentum-resolved collision kernel. Several systems are considered, including CH 4 (+M) and HO 2 (+M), with an emphasis on systems where experimental information is available for comparison. The a priori approach involves no adjustable parameters, and we show that the predicted thermal rate constants are in excellent agreement with experiments, with average deviations of less than 25%. Notably, the a priori approach is shown to perform equally well for atomic, diatomic, and polyatomic baths, including M = H 2 O, CO 2 , and “fuel” baths like M = CH 4 and NH 3 . Additionally, the utility of microcanonical rate constants for interpreting trends and inferring mechanistic details in the thermal kinetics is demonstrated.

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

Electrically driven photon emission from individual atomic defects in monolayer WS 2

Quantum dot–like single-photon sources in transition metal dichalcogenides (TMDs) exhibit appealing quantum optical properties but lack a well-defined atomic structure and are subject to large spectral variability. Here, we demonstrate electrically stimulated photon emission from individual atomic defects in monolayer WS 2 and directly correlate the emission with the local atomic and electronic structure. Radiative transitions are locally excited by sequential inelastic electron tunneling from a metallic tip into selected discrete defect states in the WS 2 bandgap. Coupling to the optical far field is mediated by tip plasmons, which transduce the excess energy into a single photon. The applied tip-sample voltage determines the transition energy. Atomically resolved emission maps of individual point defects closely resemble electronic defect orbitals, the final states of the optical transitions. Inelastic charge carrier injection into localized defect states of two-dimensional materials provides a powerful platform for electrically driven, broadly tunable, atomic-scale single-photon sources.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

HYPSTAT (Hydrogen Production, Storage, and Transmission Analysis Tool) [SWR-23-04]

The Hydrogen Production, Storage, and Transmission Analysis Tool (HYPSTAT) is a modeling framework developed by the National Renewable Energy Laboratory (NREL) to support the analysis of hydrogen systems. HYPSTAT focuses on key components of hydrogen infrastructure, particularly electrolytic hydrogen production, hydrogen storage, and hydrogen transmission, as part of the transition to decarbonized energy systems HYPSTAT operates as a supply-to-demand model, taking a fixed exogenous demand as input and optimizing the design and operation of the hydrogen system to meet that demand. It determines cost-optimal configurations based on specified technology options and system constraints.

Brauch, Joseph [National Renewable Energy Laborato↗
DOE OSTI2025

Tunable pairing with local spin-dependent Rydberg molecule potentials in an atomic Fermi superfluid

We explore the energy spectrum and eigenstates of two-component atomic Fermi superfluids with tunable pairing interactions in the presence of spin-dependent ultralong-range Rydberg molecule (ULRM) potentials, within the Bogoliubov–de Gennes formalism. The attractive ULRM potentials lead to local-density accumulation, while their difference results in a local polarization potential and induces the in-gap Yu-Shiba-Rusinov (YSR) states whose energies lie below the bulk energy gap. A transition from equal population to population imbalance occurs as the pairing strength falls below a critical value, accompanied by the emergence of local Fulde-Ferrell-Larkin-Ovchinnikov (FFLO)–like states characterized by out-of-phase wave functions and lower energies compared to the YSR states. The negative contribution emanating from the FFLO-like states also causes a sign change in the gap function within the ULRM potentials. Depending on the Rydberg excitation, the transition towards population imbalance can be on either the BCS or the Bose-Einstein condensation side of the Fermi superfluid. Additionally, spin-polarized bound states arise along with oscillatory “clumpy states” to compensate for the local-density difference. Here, we discuss possible experimental realizations of the composite Rydberg-atom–Fermi-superfluid system.

Cold and ultracold molecules↗
DOE OSTI2025

Energy transfer between localized emitters in photonic cavities from first principles

Radiative and nonradiative resonant couplings between defects are ubiquitous phenomena in photonic devices used in classical and quantum information technology applications. In this work, we present a first-principles approach to enable quantitative predictions of the energy transfer between defects in photonic cavities, beyond the dipole-dipole approximation and including the many-body nature of the electronic states. As an example, we discuss the energy transfer from a dipolelike emitter to an 𝐹 center in MgO in a spherical cavity. We show that the cavity can be used to controllably enhance or suppress specific spin-flip and spin-conserving transitions. Specifically, we predict that an ∼10–100 enhancement in the resonant energy transfer rate can be gained in the case of the 𝐹 center in MgO at ∼10 nm distances from a dipolar source, using rather moderate cavity with quality factor 𝑄 ∼ 400. We also show that a similar suppression in the transfer rate can be achieved by off-tuning the cavity resonance relative to the emitter transition energy. The framework presented here is general and readily applicable to a wide range of devices where localized emitters are embedded in microspheres, core-shell nanoparticles, and dielectric Mie resonators. Hence, our approach paves the way to predict how to control energy transfer in quantum memories and in ultrahigh-density optical memories, and in a variety of quantum information platforms.

First-principles calculations↗
DOE OSTI2026

Characterizing Defect Dynamics in Silicon Carbide Using Symmetry-Adapted Collective Variables and Machine Learning Interatomic Potentials

Silicon carbide (SiC) divacancies are attractive candidates for spin-defect qubits possessing long coherence times and optical addressability. The high activation barriers associated with SiC defect formation and motion pose challenges for their study by first-principles molecular dynamics. In this work, we develop and deploy machine learning interatomic potentials (MLIPs) to accelerate defect dynamics simulations while retaining ab initio accuracy. We employ an active learning strategy comprising symmetry-adapted collective variable discovery and enhanced sampling to compile configurationally diverse training data, calculation of energies and forces using density functional theory (DFT), and training of an E(3)-equivariant MLIP based on the Allegro model. Here, the trained MLIP reproduces DFT-level accuracy in defect transition activation free energy barriers, enables the efficient and stable simulation of multidefect 216-atom supercells, and permits an analysis of the temperature dependence of defect thermodynamic stability and formation/annihilation kinetics to propose an optimal annealing temperature to maximally stabilize VV divacancies.

Computer simulations↗
DOE OSTI2024

Dark radiation isocurvature from cosmological phase transitions

Abstract Cosmological first order phase transitions are typically associated with physics beyond the Standard Model, and thus of great theoretical and observational interest. Models of phase transitions where the energy is mostly converted to dark radiation can be constrained through limits on the dark radiation energy density (parameterized by ΔN eff ). However, the current constraint (ΔN eff < 0.3) assumes the perturbations are adiabatic. We point out that a broad class of non-thermal first order phase transitions that start during inflation but do not complete until after reheating leave a distinct imprint in the scalar field from bubble nucleation. Dark radiation inherits the perturbation from the scalar field when the phase transition completes, leading to large-scale isocurvature that would be observable in the CMB. We perform a detailed calculation of the isocurvature power spectrum and derive constraints on ΔN eff based on CMB+BAO data. For a reheating temperature ofT rh and a nucleation temperatureT * , the constraint is approximately ΔN eff ≲ 10 -5 (T * /T rh ) -4 , which can be much stronger than the adiabatic result. We also point out that since perturbations of dark radiation have a non-Gaussian origin, searches for non-Gaussianity in the CMB could place a stringent bound on ΔN eff as well.

Astronomy & Astrophysics↗
DOE OSTI2022

Experimental and theoretical studies of native deep-level defects in transition metal dichalcogenides

Abstract Transition metal dichalcogenides (TMDs), especially in two-dimensional (2D) form, exhibit many properties desirable for device applications. However, device performance can be hindered by the presence of defects. Here, we combine state of the art experimental and computational approaches to determine formation energies and charge transition levels of defects in bulk and 2D MX 2 (M = Mo or W; X = S, Se, or Te). We perform deep level transient spectroscopy (DLTS) measurements of bulk TMDs. Simultaneously, we calculate formation energies and defect levels of all native point defects, which enable identification of levels observed in DLTS and extend our calculations to vacancies in 2D TMDs, for which DLTS is challenging. We find that reduction of dimensionality of TMDs to 2D has a significant impact on defect properties. This finding may explain differences in optical properties of 2D TMDs synthesized with different methods and lays foundation for future developments of more efficient TMD-based devices.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Women in Power System Transformation

The United States Agency for International Development (USAID) – National Renewable Energy Laboratory (NREL) Partnership and the Global Power System Transformation (G-PST) Consortium joined together to launch the Women in Power System Transformation initiative. This initiative aims to increase gender equality in the global transition to clean energy by providing in-depth technical capacity building for women in emerging economies, so they are prepared to excel in science and engineering professional roles in the rapidly evolving power sector.

energy equity↗