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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 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

The role of quantum computing in advancing scientific high-performance computing: A perspective from the ADAC institute

Quantum computing (QC) has gained significant attention over the past two decades due to its potential for speeding up classically demanding tasks. This transition from an academic focus to a thriving commercial sector is reflected in substantial global investments. While advancements in qubit counts and functionalities continue at a rapid pace, current quantum systems still lack the scalability for practical applications, facing challenges such as too high error rates and limited coherence times. Here, this perspective paper examines the relationship between QC and high-performance computing (HPC), highlighting their complementary roles in enhancing computational efficiency. It is widely acknowledged that even fully error-corrected QC will not be suited for all computational tasks. Rather, future compute infrastructures are anticipated to employ quantum acceleration within hybrid systems that integrate HPC and QC. While QC can enhance classical computing, traditional HPC remains essential for maximizing quantum acceleration. This integration is a priority for supercomputing centers and companies, sparking innovation to address the challenges of merging these technologies. The novelty of this work lies in its unique perspective, reflecting the collective insights of the Accelerated Data Analytics and Computing (ADAC) Institute, a global consortium of over 20 leading HPC centers. Recognizing the growing importance of QC, ADAC established a Quantum Computing Working Group in 2023 to foster collaboration and knowledge-sharing among its members. This paper synthesizes insights from the group’s collaborative efforts and incorporates findings from a member survey that captures shared experiences, ongoing projects, and strategic directions. By outlining the current landscape and challenges of QC integration into HPC ecosystems, this work offers HPC specialists practical and forward-looking guidance on the opportunities and implications of QC in computationally intensive endeavors.

Accelerated Data Analytics and↗
DOE OSTI2026

Cosolvent-tuned interactions in ionic liquids: A vibrational and quantum-chemical study of ethylene glycol ratio effects

Ionic liquids (ILs) are attractive media for CO 2 capture but remain limited by viscosity and cost. Blending ILs with ethylene glycol (EG) is a practical route to mitigate these constraints, yet the molecular origins of cosolvent effects and their dependence on composition are not well resolved. We combine Fourier-transform infrared (FT-IR) spectroscopy with quantum-chemical (DFT) analysis to elucidate how the IL:EG molar ratio modulates intermolecular interactions and electronic structure. Computed vibrational frequencies enable mode assignment and deconvolution of overlapping bands, revealing systematic, ratio-dependent shifts and broadenings in (i) EG O–H stretching, (ii) cation and EG C–H stretchings (imidazolium C2–H, C4–H, C5–H, methyl and ethyl groups, -CH2 of EG), (iii) anion signature modes (e.g., CN motifs), and (iv) EG C–O and C–C stretchings, consistent with the redistribution of hydrogen-bonding networks. Molecular electrostatic potential (MESP) maps quantify attenuation of extreme potential regions with increasing EG, indicating progressive screening of cation–anion electrostatic interactions. Quantum Theory of Atoms in Molecules (QTAIM) identifies emergent bond critical points between EG and the IL ions, while Reduced Density Gradient–Noncovalent Interaction (RDG–NCI) analysis differentiates strong directional hydrogen bonds from dispersive contacts across compositions. Together, these results show that EG fraction controls a switch from predominantly ion–ion to mixed ion–EG coordination, altering local polarity and polarizability that underlie the observed FT-IR trends. The framework provides composition–structure–spectrum relationships that can guide rational selection of IL:EG ratios to balance favorable molecular interactions with practical performance targets in scalable CO 2 capture systems.

DAC↗
DOE OSTI2024

Diamond under extremes

Diamond is, by virtue of the covalent bonding between atoms and the very strong carbon to carbon bonds, the hardest natural material. It has been a fascinating material since its discovery, first as a decorative gem and more recently, for its numerous industrial uses because of its extreme hardness, elastic modulus, and optical transparency. In recent years, it has become a preferred ablator for laser shock experiments, and this has led to its choice as the capsule material for fusion experiments at the National Ignition Facility. Further, this review covers both experimental and computational (including machine learning) advancements in research on diamond subjected extreme conditions of temperature and pressure. The synergy between shock and ramp loading experiments and atomic level simulations is proving to be powerful in advancing our understanding of diamond under extremes.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Navigating the obstacles of carbon-negative technologies

Nine years after the Paris Agreement was adopted, it is clear that negative-emission technologies are required to keep 1.5°C, or even 2°C, of global warming in reach. Yet carbon dioxide removal (CDR) strategies remain rife with political, technical, economic, environmental, and geographic challenges. Here, this Voices surveys the pitfalls of incorporating carbon-negative technologies into climate mitigation plans and asks: how can we navigate around the challenges to make CDR a reliable component of climate mitigation?

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2024

Molecular Dynamics Simulation of Complex Reactivity with the Rapid Approach for Proton Transport and Other Reactions (RAPTOR) Software Package

Simulating chemically reactive phenomena such as proton transport on nanosecond to microsecond and beyond time scales is a challenging task. Ab initio methods are unable to currently access these time scales routinely, and traditional molecular dynamics methods feature fixed bonding arrangements that cannot account for changes in the system’s bonding topology. The Multiscale Reactive Molecular Dynamics (MS-RMD) method, as implemented in the Rapid Approach for Proton Transport and Other Reactions (RAPTOR) software package for the LAMMPS molecular dynamics code, offers a method to routinely sample longer time scale reactive simulation data with statistical precision. RAPTOR may also be interfaced with enhanced sampling methods to drive simulations toward the analysis of reactive rare events, and a number of collective variables (CVs) have been developed to facilitate this. Key advances to this methodology, including GPU acceleration efforts and novel CVs to model water wire formation are reviewed, along with recent applications of the method which demonstrate its versatility and robustness.

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

A Satellite-Derived Upper-Ocean Stratification Data Set for the Tropical North Atlantic With Potential Applications for Hurricane Intensity Prediction

Upper-ocean stratification strongly impacts vertical mixing and the heat flux between the ocean and atmosphere, especially under extreme conditions of tropical cyclones (TCs). Knowledge of prestorm stratification is important for accurate TC intensity prediction. In situ observations of the tropical ocean have significantly increased in the past decade. However, they are still too sparse to resolve ocean stratification variability in near-real time and on small spatial scales. Here, in this study, based on long-term observations and an ocean reanalysis data set from 2004–2017, we investigate the possibility of retrieving upper-ocean stratification from sea surface temperature (SST), sea surface salinity (SSS), and sea surface height (SSH) using a simple regression method. It is found that more than 90% of the mean seasonal cycle and about 30% to 80% of temperature and salinity stratification anomalies can be reconstructed using surface data from either observations or an ocean reanalysis. Simple regression can be used with satellite observations to create a high-resolution, near-real-time-gridded ocean stratification data set that successfully reproduces both the large and mesoscale variability of ocean stratification. When used in a simple expression for TC-induced SST cooling, the satellite-derived stratification shows improvements over an ocean analysis in terms of variance explained of SST cooling, offering promise as a near-real-time indicator of the ocean's impact on TC intensification.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Homopolymer self-assembly of poly(propylene sulfone) hydrogels via dynamic noncovalent sulfone-sulfone bonding

Natural biomolecules such as peptides and DNA can dynamically self-organize into diverse hierarchical structures. Mimicry of this homopolymer self-assembly using synthetic systems has remained limited but would be advantageous for the design of adaptive bio/nanomaterials. Here, we report both experiments and simulations on the dynamic network self-assembly and subsequent collapse of the synthetic homopolymer poly(propylene sulfone). The assembly is directed by dynamic noncovalent sulfone–sulfone bonds that are susceptible to solvent polarity. The hydration history, specified by the stepwise increase in water ratio within lower polarity water-miscible solvents like dimethylsulfoxide, controls the homopolymer assembly into crystalline frameworks or uniform nanostructured hydrogels of spherical, vesicular, or cylindrical morphologies. These electrostatic hydrogels have a high affinity for a wide range of organic solutes, achieving >95% encapsulation efficiency for hydrophilic small molecules and biologics. This system validates sulfone–sulfone bonding for dynamic self-assembly, presenting a robust platform for controllable gelation, nanofabrication, and molecular encapsulation.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Self-assembly of nanocrystals into strongly electronically coupled all-inorganic supercrystals

Colloidal nanocrystals of metals, semiconductors, and other functional materials can self-assemble into long-range ordered crystalline and quasicrystalline phases, but insulating organic surface ligands prevent the development of collective electronic states in ordered nanocrystal assemblies. We reversibly self-assembled colloidal nanocrystals of gold, platinum, nickel, lead sulfide, and lead selenide with conductive inorganic ligands into supercrystals exhibiting optical and electronic properties consistent with strong electronic coupling between the constituent nanocrystals. The phase behavior of charge-stabilized nanocrystals can be rationalized and navigated with phase diagrams computed for particles interacting through short-range attractive potentials. By finely tuning interparticle interactions, the assembly was directed either through one-step nucleation or nonclassical two-step nucleation pathways. In the latter case, the nucleation was preceded by the formation of two metastable colloidal fluids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Stronger Tropical Cyclone–Induced Ocean Cooling in Near-Coastal Regions Compared to the Open Ocean

Abstract Tropical cyclones (TC) often induce strong mixing in the upper ocean that generates a trail of cooler sea surface temperature (Twake) in their wakes. The Twake can affect TC intensity, so its prediction is important, especially in coastal regions where TCs can make landfall. Coastal Twakes are often more complex than those in the open ocean due to the influences of coastline geometry, highly variable water depth, continental runoff, and shelf processes. Using observational data since 2002, here we show a significantly stronger global mean Twake in coastal regions compared to offshore regions. Temperature stratification is the main driver of stronger coastal Twakes in the North Atlantic and east Pacific. In the northwest Pacific and north Indian Ocean, the differences between coastal and offshore Twakes are smaller due to compensation between TC forcings and ocean stratification. The north Indian Ocean is unique in the Northern Hemisphere because salinity stratification plays a major role on the spatial distribution of Twake. In the South Pacific Ocean, TC intensity and translation speed are crucial for explaining coastal–offshore Twake differences, while ocean stratification and mixed layer depth are more important for the coastal–offshore Twake differences in the south Indian Ocean. These findings suggest that coastal–offshore differences in ocean stratification need to be properly represented in models in order to capture changes in TC-induced ocean cooling as storms approach landfall. Significance Statement Landfalling tropical cyclones (TCs) often cause considerable damage in coastal regions with dense human populations. Understanding TC–ocean interaction and how it differs between coastal and offshore regions can help predict TC intensity prior to landfall. Sea surface cooling after TC passage is an important proxy for TC–ocean interaction. A global evaluation of coastal TC-induced cooling has not been conducted. Using data covering two decades, we show significantly stronger TC-induced surface cooling in coastal regions compared to offshore regions at the global scale and in all basins except the northwest Pacific and north Indian Ocean. The difference is driven mainly by upper-ocean conditions in the North Atlantic, east Pacific, and south Indian Ocean, and by TC characteristics in the South Pacific.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

CATMoS: Collaborative Acute Toxicity Modeling Suite

Background: Humans are exposed to tens of thousands of chemical substances that need to be assessed for their potential toxicity. Acute systemic toxicity testing serves as the basis for regulatory hazard classification, labeling, and risk management. However, it is cost- and time-prohibitive to evaluate all new and existing chemicals using traditional rodent acute toxicity tests. In silico models built using existing data facilitate rapid acute toxicity predictions without using animals. Objectives: The U.S. Interagency Coordinating Committee on the Validation of Alternative Methods Acute Toxicity Workgroup organized an international collaboration to develop in silico models for predicting acute oral toxicity based on five different endpoints: LD50 value, U.S. Environmental Protection Agency hazard categories, Globally Harmonized System for Classification and Labelling hazard categories, very toxic chemicals (LD50 =50 mg/kg), and non-toxic chemicals (LD50 >2000 mg/kg). Methods: An acute oral toxicity data inventory for 11,992 chemicals was compiled, split into training and evaluation sets, and made available to 35 participating international research groups that submitted a total of 139 predictive models. Predictions that fell within the applicability domains of the submitted models were evaluated using external validation sets. These were then combined into consensus models to leverage strengths of individual approaches. Results: The resulting consensus predictions, which leverage the collective strengths of each individual model, form the Collaborative Acute Toxicity Modeling Suite (CATMoS). CATMoS demonstrated high performance in terms of accuracy and robustness when compared to in vivo results. Discussion: CATMoS is being evaluated by regulatory agencies for its utility and applicability as a potential replacement for in vivo rat acute oral toxicity studies. CATMoS predictions for over 800,000 chemicals have been made available via the NTP’s Integrated Chemical Environment. The models are also implemented in a free, standalone open-source tool, OPERA, which allows predictions of new and untested chemicals to be made.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗
DOE OSTI2020

Shocking Cerium into a New Phase

A material's equation of state (EOS) - which indicates its state under various conditions of pressure, temperature, volume, and energy, and relates them to various phases - is a vital part of understanding the material’s behavior and response in different environments and applications. However, determining the EOS and complete phase diagrams of some materials can pose daunting challenges. One of these materials is cerium, for which some regions of the phase diagram have proven elusive. Investigators from the U.S. Department of Energy’s (DOE’s) Los Alamos National Laboratory (LANL) employed the U.S. DOE’s Advanced Photon Source (APS) to probe the high-pressure solid phase of cerium through shock-wave experiments that provided a detailed look at the cerium's transition from the α-ϵ phases. Their work, which provides the first evidence that an α-ϵ phase transition can be shock-induced in cerium, was published in the Journal of Applied Physics.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Heliostats with Adjustable Shape for High Concentration throughout the Day

Our motivation is to develop more efficient heliostats that can provide commercially viable solar thermal power at temperatures > 800°C. Such high temperatures will enable high-temperature industrial processes, as well as electrical generation after sunset with high efficiency. The importance of this research is that such heliostats have the potential to substantially expand the global use of solar energy, by adding solar thermal power as a major component. Thermal solar currently accounts for only 1% of all solar power (with PV being the rest), with heliostat fields providing just 0.25%. Our goals have been 1) to demonstrate a technical improvement for heliostats that can enable fields of them to more efficiently power receivers and reactors, and 2) to show a path to low-cost mass production. Our solution uses new opto-mechanical technology to correct a fundamental deficiency of present heliostats that limits their concentration, namely that they have fixed shape. Most of today’s heliostat research does not address this, but is directed simply toward cost reduction in an effort to make heliostats commercially viable. We are motivated to explore also improving heliostat efficiency, which can be done by continually changing their shape to maximize the concentration of sunlight throughout the day. This is not a new concept, but it has never been implemented in a practical, cost-effective way that approaches the theoretical limit to concentration while also improving mechanical performance; this is our goal. Our major accomplishments have been: 1) We have realized the planned design, construction, and test of a prototype heliostat that achieves the required shape changes in an 8 m2 single-piece glass mirror. The mirror is attached to a steel support frame that is automatically mechanically twisted by the heliostat drives that orient the mirror to direct sunlight to the tower-mounted receiver. Closed-loop tracking is done using a new beamsplitter camera that exploits the target-oriented mount configuration. Field tests of the heliostat show that the light is reflected through the day to always form a disc image of the sun, as needed to obtain the highest concentration. 2) We have developed the design for a field of 431 heliostats to deliver annual average of 1 MW of thermal power at 3,000 sun concentration, matched to a high-temperature ≥ 1000°C chemical reactor. 3) We have also developed, beyond the original stated goals of the project, a new concept for closed-loop tracking and shape-sensing for all the heliostats in the above field, using just 6 cameras around the concentrated reactor focus. Our research adds to the understanding of solar thermal energy by its demonstration of the technical effectiveness of a higher performing heliostat, and by its concept for a new powerful method for real-time tracking and shape sensing in the field, as described above. We have studied the economic feasibility of fields of our twisting heliostats to provide high- temperature heat at a price competitive with that of burning gas, to satisfy the DOE’s studied zero-emissions scenario, where the gas price has to include the cost of carbon capture. The project has the potential to greatly benefit the public if it helps limit global warming by 1) reducing carbon emission from industrial heating, which is currently a major contributor to the 40-billion-ton annual increase in atmospheric CO 2 . 2) Ultimately, the technology could prove to be the least expensive method to power direct air capture of CO 2 on the very large scale needed to remove the 1 trillion-ton excess of CO 2 already in the atmosphere.

14 SOLAR ENERGY↗
DOE OSTI2024

Carbon Capture: The Road Ahead

Presentation to the Pittsburgh Regional Carbon Capture Conference at Washington Jefferson College describing the need for carbon capture and its methods.

carbon capture↗