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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Engineering Structural Transitions in a Multilevel Molecular Switch via Intermolecular Coupling

Controlling molecular conformations with atomic precision is essential for advancing molecular functional electronics, as well as our understanding of molecular dynamics. While switching between bistable molecular conformers is common in nature, creating systems with multiple, addressable states remains synthetically challenging. Here, we demonstrate a bottom-up strategy in which intermolecular interactions give rise to multilevel functionality within a simple two-molecule assembly. Using low-temperature scanning tunneling microscopy, we show that a pyrrolidine dimer on Cu(100) exhibits six distinct adsorption conformations, exceeding the four expected from two independent bistable units. This unusual complexity arises from the interplay between intermolecular van der Waals attraction and steric repulsion, which reshapes the potential energy landscape and changes a single high-energy transition into a sequential two-step pathway. Each step is driven by low-energy inelastic electron excitations, achieving a switching efficiency an order of magnitude higher than that of the monomer. Here, by tuning the bias voltage and tip–molecule distance, we achieve deterministic control over multiple stable states, establishing a general design principle for on-demand engineering of collective molecular behavior and energy-efficient multilevel molecular devices.

Molecular interactions↗
DOE OSTI2020

Mapping the kinetic evolution of metastable grain boundaries under non-equilibrium processing

The kinetic evolution of a multiplicity of metastable grain boundaries (GBs) under fast driving conditions are studied by atomistic modeling. Assisted with an enhanced statistical analysis, the energetic evolution of GBs over a broad metastability-temperature space is mapped out, wherein two distinct regimes—an ageing regime and a rejuvenating regime—are retrieved with high fidelity. By comparing the results under various conditions (e.g. random perturbations, isothermal annealing, and fast heating/cooling), it is shown that such ageing/rejuvenating mechanism map is universal, irrespective of the actual stimuli used to elicit the metastable GBs. Here, the ageing/rejuvenating phenomena are demonstrated to stem from the energy imbalance of uphill climbing and downhill dropping during sequential transitions in the system's potential energy landscape. Without the necessity of introducing free parameters, such model can reconcile experimentally measured hardness variation of nanocrystalline metals subjected to femto-second laser irradiation, and it therefore provides a novel perspective on achieving a plurality of interfacial states and facilitating previously inaccessible property regimes.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Reconstruction of effective potential from statistical analysis of dynamic trajectories

The broad incorporation of microscopic methods is yielding a wealth of information on the atomic and mesoscale dynamics of individual atoms, molecules, and particles on surfaces and in open volumes. Analysis of such data necessitates statistical frameworks to convert observed dynamic behaviors to effective properties of materials. Here, we develop a method for the stochastic reconstruction of effective local potentials solely from observed structural data collected from molecular dynamics simulations (i.e., data analogous to those obtained via atomically resolved microscopies). Using the silicon vacancy defect in graphene as a model, we apply the statistical framework presented herein to reconstruct the free energy landscape from the calculated atomic displacements. Evidence of consistency between the reconstructed local potential and the trajectory data from which it was produced is presented, along with a quantitative assessment of the uncertainty in the inferred parameters.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Uncharacteristic second order martensitic transformation in metals via epitaxial stress fields

While most phase transformations, e.g., ferroelectric or ferromagnetic, can be first or second order depending on external applied fields, martensitic transformations in metallic alloys are nearly universally first order. We demonstrate that epitaxial stress originating from the incorporation of a tailored second phase can modify the free energy landscape that governs the phase transition and change its order from first to second. High-fidelity molecular dynamics simulations show a remarkable change in the character of the martensitic transformation in Ni–Al alloys near the critical point. We observe the continuous evolution of the transformation order parameter and scaling with power-law exponents comparable to those in other ferroic transitions exhibiting critical behavior. Our theoretical work provides a foundation for recent experimental and computational results on martensites near critical points.

36 MATERIALS SCIENCE↗
NASA NTRS2021

Frustration in Fuzzy Protein Complexes Leads to Interaction Versatility

Disordered proteins frequently serve as interaction hubs involving a constrained variety of partners. Complexes with different partners frequently exhibit distinct binding modes, involving regions that remain disordered in the bound state. While the conformational properties of disordered proteins are well-characterized in their free states, less is known about the molecular mechanisms by which specificity can be achieved not with one but with multiple partners. Using the energy landscape theory concept of protein frustration, we demonstrate that complexes of disordered proteins exhibit a high degree of local frustration, especially at the binding interface. These suboptimal interactions lead to the possibility of multiple bound substates, each displaying distinct frustration patterns, which are differently populated in complexes with different partners. These results explain how specificity of disordered proteins can be achieved without a single common bound conformation and how the conflict between different interactions can be used to control the binding to multiple partners.

Chemical specificity↗
DOE OSTI2025

Elucidating ion capture and transport mechanisms of Preyssler anions in aqueous solutions using biased MACE-accelerated MD simulations

Equilibrium and biased multi-atomic cluster expansion (MACE) accelerated molecular dynamics (MD) simulations in aqueous solutions are performed to investigate the ion capture and transport mechanisms of the {P 5 W 30 } Preyssler anion (PA) as the smallest representative member of the extended polyoxometalate (POM) family with an internal cavity. The unique interatomic interactions present in the internal cavity vs the exterior of PA are carefully investigated using equilibrium MACE MD simulations for two representative Na(H 2 O)@PA and Na@PA complexes in aqueous solutions. Our careful analyses of radial distribution functions and coordination numbers show that the presence of confined water in Na(H 2 O)@PA has profound modulating effects on the nature of the interactions of the encapsulated ion with the oxygens of the PA cavity. Using well-converged MACE-accelerated multiple walker well-tempered metadynamics simulations with nanosecond timescales, two different associative (ion exchange) and dissociative (ion ejection) ion transport mechanisms were carefully investigated for Na + as one of the most abundant and representative ions present in seawater and saline solutions. By comparing systems with and without confined water, it was found that the presence of only one pre-encapsulated confined water in Na(H 2 O)@PA dramatically changes the free energy landscape of ion transport processes. It was also found that the contraction and dilation of the two windows present in PA directly influence the Na + and H 2 O transport. Furthermore, the results from this work are helpful, as they show a viable path toward tuning the ion exchange and transport phenomena in aqueous solutions of POM molecular clusters and frameworks.

25 ENERGY STORAGE↗
DOE OSTI2023

Control of the Structural Charge Distribution and Hydration State upon Intercalation of CO 2 into Expansive Clay Interlayers

Numerous experimental investigations indicated that expansive clays such as montmorillonite can intercalate CO 2 preferentially into their interlayers and therefore potentially act as a material for CO 2 separation, capture, and storage. However, an understanding of the energy–structure relationship during the intercalation of CO 2 into clay interlayers remains elusive. Here, in this study, we use metadynamics molecular dynamics simulations to elucidate the energy landscape associated with CO 2 intercalation. Our free energy calculations indicate that CO 2 favorably partitions into nanoconfined water in clay interlayers from a gas phase, leading to an increase in the CO 2 /H 2 O ratio in clay interlayers as compared to that in bulk water. CO 2 molecules prefer to be located at the centers of charge-neutral hydrophobic siloxane rings, whereas interlayer spaces close to structural charges tend to avoid CO 2 intercalation. The structural charge distribution significantly affects the amount of CO 2 intercalated in the interlayers. These results provide a mechanistic understanding of CO 2 intercalation in clays for CO 2 separation, capture, and storage.

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

Application Guide for the Cyber-Resilient Design Framework for Hybrid Systems

As the energy landscape evolves, hybrid power plants—integrating multiple renewable energy sources (e.g., solar, wind, and battery storage) with the bulk power electric system—play a crucial role in meeting growing energy demands. However, with a hybrid power plant’s increased number of components, complex network connectivity and digitization of controls, these systems face growing cybersecurity risks. To help mitigate these risks, Idaho National Laboratory (INL) presents this application guide specifically designed for operators and systems engineers to evaluate the cybersecurity resilience of their hybrid power plant’s design.

14 SOLAR ENERGY↗
DOE OSTI2025

Data Sharing as a Catalyst for Expanding the Energy Frontier

As the energy landscape evolves to include technologies such as geothermal energy, comprehensive data become essential for driving innovation and scalability, particularly with the growing use of tools like machine learning and artificial intelligence. In emerging sectors, the cost of gathering high-quality data across large spatial areas can present a significant barrier. A key solution is leveraging existing data from well-established industries like oil and gas. However, the proprietary nature of data in these industries often hinders collaboration. This paper explores how cultivating a culture of data sharing can act as a catalyst for progress, fueling breakthroughs across both conventional and renewable energy sectors. Practical compromises that protect business interests while enabling data access are proposed, and real-world success stories are highlighted, demonstrating how collaboration has accelerated advancements in geothermal, carbon capture, and other innovative technologies.

15 GEOTHERMAL ENERGY↗
DOE OSTI2024

Integrating an Ensemble Reward System into an Off-Policy Reinforcement Learning Algorithm for the Economic Dispatch of Small Modular Reactor-Based Energy Systems

Nuclear Integrated Energy Systems (NIES) have emerged as a comprehensive solution for navigating the changing energy landscape. They combine nuclear power plants with renewable energy sources, storage systems, and smart grid technologies to optimize energy production, distribution, and consumption across sectors, improving efficiency, reliability, and sustainability while addressing challenges associated with variability. The integration of Small Modular Reactors (SMRs) in NIES offers significant benefits over traditional nuclear facilities, although transferring involves overcoming legal and operational barriers, particularly in economic dispatch. This study proposes a novel off-policy Reinforcement Learning (RL) approach with an ensemble reward system to optimize economic dispatch for nuclear-powered generation companies equipped with an SMR, demonstrating superior accuracy and efficiency when compared to conventional methods and emphasizing RL’s potential to improve NIES profitability and sustainability. Finally, the research attempts to demonstrate the viability of implementing the proposed integrated RL approach in spot energy markets to maximize profits for nuclear-driven generation companies, establishing NIES’ profitability over competitors that rely on fossil fuel-based generation units to meet baseload requirements.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2021

The role of thermodynamic features on the functional activity of electron bifurcating enzymes

Electron bifurcation is a biological mechanism to drive a thermodynamically unfavorable redox reaction through direct coupling with an exergonic reaction. This process allows microorganisms to generate high energy reducing equivalents in order to sustain life and is often found in anaerobic metabolism, where the energy economy of the cell is poor. Recent work has revealed details of the redox energy landscapes for a variety of electron bifurcating enzymes, greatly expanding the understanding of how energy is transformed by this unique mechanism. Here we highlight the plasticity of these emerging landscapes, what is known regarding their mechanistic underpinnings, and provide a context for interpreting their biochemical activity within the physiological framework. Here, we conclude with an outlook for propelling the field toward an integrative understanding of the impact of electron bifurcation.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Design considerations for high entropy alloys in advanced nuclear applications

The demanding operating environments of advanced nuclear reactors require the development of new nuclear materials that can withstand their increased physical, chemical, thermal, and radiation-related challenges. High-entropy alloys (HEAs) have shown often-impressive mechanical, thermomechanical, and corrosion-resistant properties, and offer a massive, unexplored compositional space which allows for the targeted development of application-specific materials. Furthermore, although still in a nascent stage, research has shown that HEAs may exhibit unique irradiation tolerance, including reduced defect production and resistance to irradiation-induced swelling and hardening. The mechanisms behind this increased tolerance are not yet well-understood, although the HEA-specific attributes of a complex energy landscape, reduced thermal conductivity, and shift in defect migration energies and pathways provide promising explanations. Here this work assesses the current and future challenges faced by structural nuclear materials, identifying the specific applications in which HEAs may provide a competitive advantage compared to industry-standard materials with the aid of Ashby material selection maps. Considerations are provided for the design of future nuclear HEAs, including calculations of nuclear-relevant properties to assist in the initial down-selection of elements depending on application requirements (e.g., low neutron capture for in-core applications), narrowing the existing compositional space of HEAs to a manageable scope.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A theory of localized excitations in supercooled liquids

Here, a new connection between the structure and dynamics in glass-forming liquids is presented. We show how the origin of spatially localized excitations, as defined by the dynamical facilitation (DF) theory, can be understood from a structure-based framework. This framework is constructed by associating excitation events in the DF theory to hopping events between energy minima in the potential energy landscape (PEL). By reducing the PEL to an equal energy well picture and applying a harmonic approximation, we develop a field theory to describe elastic fluctuations about inherent states, which are energy minimizing configurations of the PEL. We model an excitation as a shear transformation zone (STZ) inducing a localized pure shear deformation onto an inherent state. We connect STZs to T1 transition events that break the elastic bonds holding the local structure of an inherent state. A formula for the excitation energy barrier, denoted as J σ , is obtained as a function of inherent-state elastic moduli and the radial distribution function. The energy barrier from the current theory is compared to the one predicted by the DF theory where good agreement is found in various two-dimensional continuous poly-disperse atomistic models of glass formers. These results strengthen the role of structure and elasticity in driving glassy dynamics through the creation and relaxation of localized excitations.

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

NREL 15-kW: An Advanced Horizontal-Axis Reference Turbine for Distributed Wind

Distributed wind energy can play a significant role in the renewable energy landscape. A recent study conducted by the National Renewable Energy Laboratory (NREL) identified the lack of availability and utilization of reference wind turbine models as a major hindrance in the development of the distributed wind energy technology sector, even though such models are widely used in offshore and land-based wind research. Therefore, NREL is developing three reference wind turbine architectures, also called archetypes, for distributed wind energy applications. This paper describes the detailed design and modeling of the first of the three reference turbine archetypes, called the NREL 15-kW turbine. It is a passive-yaw, upwind turbine with a rated power of 15 kW.

17 WIND ENERGY↗
DOE OSTI2022

National Renewable Energy Laboratory History: 1977-2016

Like the political and energy landscape at the time, the birth of the Solar Energy Research Institute (SERI) in 1977, which then became the National Renewable Energy Laboratory (NREL) in 1991, was at times tumultuous. Born from a need for better energy solutions, the newly formed U.S. Department of Energy realized that creating an organization solely dedicated to clean energy was crucial to our nation's ability to achieve energy independence. Forty-five years later, the "little lab in the hills" is at the forefront of clean energy innovation and is helping tackle our most daunting energy challenges. This book documents the creation of SERI and the politics and context of the times, from 1977 to 2016. It's the culmination of extensive independent research and formal oral history interviews - and it took more than a decade to complete. The "NREL History Project" was launched in 2009 to comprehensively record the birth and history of the laboratory to date. The project concluded in 2016 but was put on hold until 2021.

Adams↗
DOE OSTI2024

Enhancing PV Inverter Reliability Through Predictive Maintenance: Insights from Retrofitting of PV Inverters

Photovoltaic (PV) systems represent a cornerstone in the global shift toward sustainable energy generation, with inverters serving as the crucial link between solar panels and the grid. Despite their pivotal role, inverters are susceptible to failures, contributing significantly to maintenance events and operational disruptions in large-scale PV plants. This white paper investigates the importance and methodologies of predictive maintenance strategies that monitor the component-level pre-failure signatures on PV inverters. Through a comprehensive survey of literature and industry professionals, insights on preventive maintenance and retrofitting practices have been gathered. The expert elicitation helps shed light on common challenges and opportunities for improving PV system reliability, particularly inverter reliability. By addressing these challenges, the white paper aims to enhance the long-term viability and effectiveness of solar PV plants in the renewable energy landscape, contributing to the global transition toward environmentally friendly energy generation.

14 SOLAR ENERGY↗
DOE OSTI2025

Nonresonant Raman Control of Ferroelectric Polarization

Important advances is recently made in the search for materials with complex multi-phase landscapes that host photoinduced metastable collective states with exotic functionalities. In almost all cases so far, the desired phases are accessed by exploiting light–matter interactions via the imaginary part of the dielectric function through above-bandgap or resonant mode excitation. Nonresonant Raman excitation of coherent modes is experimentally observed and proposed for dynamic material control, but the resulting atomic excursion is limited to perturbative levels. Here, in this study, this challenge is overcome by employing nonresonant ultrashort pulses with low photon energies well below the bandgap. Using mid-infrared pulses, ferroelectric reversal is induced in lithium niobate, and the large-amplitude mode displacements are characterized through femtosecond stimulated Raman scattering and second harmonic generation. This approach, validated by first-principle calculations, defines a novel method for synthesizing hidden phases with unique functional properties and manipulating complex energy landscapes at reduced energy consumption and ultrafast speeds.

Shi, Jiaojian [Stanford Univ., CA (United States);↗
DOE OSTI2022

Vulnerability and resilience of urban energy ecosystems to extreme climate events: A systematic review and perspectives

We reviewed the present studies on the vulnerability and resilience of the energy ecosystem (most parts of the energy ecosystem), considering extreme climate events. This study revealed that the increased interactions formed during the transformation of the energy landscape into an ecosystem could notably increase the vulnerability of the energy infrastructure. Such complex ecosystem cannot be assessed using the present state of the art models used by the energy system modelers. Therefore, this study introduces a novel analogy known as the COVID analogy to understand the propagation of disruption within and beyond the energy ecosystem and organized the present state of the art based on the COVID analogy. The analogy helps to categorize the vulnerability of the energy infrastructure into three stages. The study revealed that although there are many publications covering the vulnerability and resilience of the energy infrastructure, considering extreme climate events, the majority are focused on the direct impact of extreme climate on the energy ecosystem. In addition, most of the studies do not consider the impact of future climate variations during this assessment. The propagation of disruptions was assessed mainly for wildfires and hurricanes. Further, there is a clear research gap in considering vulnerability assessment for interconnected energy infrastructure. Here, the transformation of energy systems into a complex ecosystem notably increases the complexity, making it difficult to assess vulnerability and resilience. A shift from a centralized to decentralized modeling architecture could be beneficial when considering the complexities brought by that transformation. Hybrid models consisting of both physical and data-driven machine learning techniques could also be beneficial in this context.

54 ENVIRONMENTAL SCIENCES↗