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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

The living interface between synthetic biology and biomaterial design

Recent far-reaching advances in synthetic biology have yielded exciting tools for the creation of new materials. Conversely, advances in the fundamental understanding of soft-condensed matter, polymers and biomaterials offer new avenues to extend the reach of synthetic biology. The broad and exciting range of possible applications have substantial implications to address grand challenges in health, biotechnology and sustainability. Despite the potentially transformative impact that lies at the interface of synthetic biology and biomaterials, the two fields have, so far, progressed mostly separately. This Perspective provides a review of recent key advances in these two fields, and a roadmap for collaboration at the interface between the two communities. Here we highlight the near-term applications of this interface to the development of hierarchically structured biomaterials, from bioinspired building blocks to 'living' materials that sense and respond based on the reciprocal interactions between materials and embedded cells.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

A generative artificial intelligence framework based on a molecular diffusion model for the design of metal-organic frameworks for carbon capture

Metal-organic frameworks (MOFs) exhibit great promise for CO 2 capture. However, finding the best performing materials poses computational and experimental grand challenges in view of the vast chemical space of potential building blocks. Here, we introduce GHP-MOFassemble, a generative artificial intelligence (AI), high performance framework for the rational and accelerated design of MOFs with high CO 2 adsorption capacity and synthesizable linkers. GHP-MOFassemble generates novel linkers, assembled with one of three pre-selected metal nodes (Cu paddlewheel, Zn paddlewheel, Zn tetramer) into MOFs in a primitive cubic topology. GHP-MOFassemble screens and validates AI-generated MOFs for uniqueness, synthesizability, structural validity, uses molecular dynamics simulations to study their stability and chemical consistency, and crystal graph neural networks and Grand Canonical Monte Carlo simulations to quantify their CO 2 adsorption capacities. We present the top six AI-generated MOFs with CO 2 capacities greater than 2m mol g -1 , i.e., higher than 96.9% of structures in the hypothetical MOF dataset.

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

Dual atom catalysts for rapid electrochemical reduction of CO to ethylene

Strong CO adsorption and facile CO dimerization are the key challenges in electrochemical CO2 reduction towards multi-carbon (C2+) products. We recently showed that CoPc immobilized on a single-walled carbon nanotube can selectively reduce CO2 to methanol. This is enabled through molecular strain, which dramatically improves the CO adsorption energy to CoPc, which in turn facilitates methanol formation. We now examine the extended Phthalocyanine (PcEx) dual atom catalyst (DAC), which is intrinsically strained and contains two catalyst centers, making it a candidate for reducing CO to C2+ products. Using Quantum Mechanics (QM), we screened 20 elements embedded in the PcEx, seeking catalysts with weak hydrogen binding, strong CO binding, and facile CO dimerization. We identi>ied Fe, Ru, Co, and Ir as the best performers and subsequently evaluated the entire CO to C2H4 mechanism (9 steps) using each of these elements as catalysts. In terms of limiting potential and overall exergonicity, we identi>ied CoPcEx as the best catalyst, followed by IrPcEx. We then examined the full CO to C2H4 mechanism on the bimetallic IrCoPcEx catalyst using grand canonical QM to obtain the reaction energetics as a function of applied potential. We conclude that the bimetallic IrCoPcEx is most promising for ef>iciently converting CO to ethylene.

Musgrave, Charles B.↗
NASA NTRS2015

Robotic Missions to Small Bodies and Their Potential Contributions to Human Exploration and Planetary Defense

Introduction: Robotic missions to small bodies will directly address aspects of NASA's Asteroid Initiative and will contribute to future human exploration and planetary defense. The NASA Asteroid Initiative is comprised of two major components: the Grand Challenge and the Asteroid Mission. The first component, the Grand Challenge, focuses on protecting Earth's population from asteroid impacts by detecting potentially hazardous objects with enough warning time to either prevent them from impacting the planet, or to implement civil defense procedures. The Asteroid Mission involves sending astronauts to study and sample a near-Earth asteroid (NEA) prior to conducting exploration missions of the Martian system, which includes Phobos and Deimos. The science and technical data obtained from robotic precursor missions that investigate the surface and interior physical characteristics of an object will help identify the pertinent physical properties that will maximize operational efficiency and reduce mission risk for both robotic assets and crew operating in close proximity to, or at the surface of, a small body. These data will help fill crucial strategic knowledge gaps (SKGs) concerning asteroid physical characteristics that are relevant for human exploration considerations at similar small body destinations. These data can also be applied for gaining an understanding of pertinent small body physical characteristics that would also be beneficial for formulating future impact mitigation procedures. Small Body Strategic Knowledge Gaps: For the past several years NASA has been interested in identifying the key SKGs related to future human destinations. These SKGs highlight the various unknowns and/or data gaps of targets that the science and engineering communities would like to have filled in prior to committing crews to explore the Solar System. An action team from the Small Bodies Assessment Group (SBAG) was formed specifically to identify the small body SKGs under the direction of the Human Exploration and Operations Missions Directorate (HEOMD), given NASA's recent interest in NEAs and the Martian moons as potential human destinations. The action team organized the SKGs into four broad themes: 1) Identify human mission targets; 2) Understand how to work on and interact with the small body surface; 3) Understand the small body environment and its potential risk/benefit to crew, systems, and operational assets; and 4) Understand the small body resource potential. Of these four SKG themes, the first three have significant overlap with planetary defense considerations. The data obtained from investigations of small body physical characteristics under these three themes can be directly applicable to planetary defense initiatives. Conclusions: Missions to investigate small bodies can address small body strategic knowledge gaps and contribute to the overall success for human exploration missions to asteroids and the Martian moons. In addition, such reconnaissance of small bodies can also provide a wealth of information relevant to the science and planetary defense of NEAs.

Abell, Paul A.↗
NASA NTRS1990

A tomographic glimpse of the upper mantle source of magmas of the Jemez lineament, New Mexico

In this study, the lateral variations of the P wave velocity as a function of depth were examined for the regions of the Rio Grande rift and the Jemez lineament, to infer spatial distributions of partial melt in the upper mantle source zones for the rift and the lineament. The method involved measurements of teleismic P wave delays at a 22-station network followed by performing a damped least-squares three-dimensional inversion for these lateral variations. Results indicate that, directly beneath the Jemez lineament (but not beneath the Rio Grande rift), there is a 100-km-wide 1-2-percent low-P-wave-velocity feature in the depth range of 50-160 km. This implies that the volcanic potential of the Jemez lineaments continues to greatly exceed that of the Rio Grande rift.

Spence, William↗
NASA NTRS2014

The Asteroid Impact and Deflection Assessment Mission and its Potential Contributions to Human Exploration of Asteroids

The joint ESA and NASA Asteroid Impact and Deflection Assessment (AIDA) mission will directly address aspects of NASA's Asteroid Initiative and will contribute to future human exploration. The NASA Asteroid Initiative is comprised of two major components: the Grand Challenge and the Asteroid Mission. The first component, the Grand Challenge, focuses on protecting Earth's population from asteroid impacts by detecting potentially hazardous objects with enough warning time to either prevent them from impacting the planet, or to implement civil defense procedures. The Asteroid Mission, involves sending astronauts to study and sample a near-Earth asteroid (NEA) prior to conducting exploration missions of the Martian system, which includes Phobos and Deimos. AIDA's primary objective is to demonstrate a kinetic impact deflection and characterize the binary NEA Didymos. The science and technical data obtained from AIDA will aid in the planning of future human exploration missions to NEAs and other small bodies. The dual robotic missions of AIDA, ESA's Asteroid Impact Monitor (AIM) and NASA's Double Asteroid Redirection Test (DART), will provide a great deal of technical and engineering data on spacecraft operations for future human space exploration while conducting in-depth scientific examinations of the binary target Didymos both prior to and after the kinetic impact demonstration. The knowledge gained from this mission will help identify asteroidal physical properties in order to maximize operational efficiency and reduce mission risk for future small body missions. The AIDA data will help fill crucial strategic knowledge gaps concerning asteroid physical characteristics that are relevant for human exploration considerations at similar small body destinations.

Abell, Paul A.↗
DOE OSTI2024

Gigaton commercial-scale carbon storage and mineralization potential in stacked Columbia River basalt reservoirs

This work presents a detailed supercritical CO 2 storage resource estimation for the stacked basalt reservoirs in the Grande Ronde Basalt of the Columbia River Basalt Group in eastern Washington and Oregon. The assessment aims to derisk the commercialization potential of geologic carbon storage in basalt by leveraging both structural and mineralization trapping of CO 2 in basalt. The structural closures formed by anticlinal ridges and synclinal valleys in Yakima Fold Belt are excellent physical traps to accommodate injected supercritical CO 2 . Rigorous hydraulic testing, well logs and simulation results from the Wallula Basalt Pilot #1 well showed the occurrence of 17 suitable permeable injection zones (up to 2,496 mD) intercalated with dense seals (~2.6E-10 mD) in the Grand Ronde Basalt. In addition, geochemical studies showed fast reactions between supercritical CO 2 and dissolved basalt minerals to form stable carbonates. In conclusion, our calculation indicates up to 40 gigatons (P90) of mineralization storage resources exist in the Grande Ronde Basalt reservoirs.

58 GEOSCIENCES↗
DOE OSTI2023

Five grand challenges of offshore wind financing in the United States

Offshore wind energy has the potential to play a critical role in fostering a renewable energy transformation in the United States. This owes to its massive technical potential, strategic location near densely populated coastlines, and - relative to onshore wind and solar - high capacity factors and consistent production. The Biden Administration's target to build 30 GW of offshore wind capacity by 2030 (from 0.04 GW today) requires the creation and swift development of a new industry that interlinks the wind and power industries with the maritime sector. Critical to its success is financing. While financial capital is abundant, deploying it for offshore wind faces major challenges. We identify and describe five grand challenges affecting offshore wind finance in the U.S. Failing to address these challenges may put deployment targets at risk. The challenges include (1) Early years financing: navigating the complexities, timing mismatches, and high costs of projects in the development phase; (2) Policy support for project financial solvency: addressing the uncertainty and systematic transfers of tax credits away from offshore wind, characteristic of the U.S. Investment Tax Credit; (3) Workforce development: building a skilled workforce for an emerging market; (4) Transmission and integration barriers: upgrading the power grid to reliably support large scale offshore wind integration; and (5) Floating wind development: financing the development and scale-up of floating offshore wind technologies. The second challenge has already been solved to a large extent by the Inflation Reduction Act.

17 WIND ENERGY↗
DOE OSTI2024

Sustainable Aviation Fuel Grand Challenge: Tracking Metrics and Mid-2024 Dashboard

The Sustainable Aviation Fuel Grand Challenge is the result of the U.S. Department of Energy, the U.S. Department of Transportation, the U.S. Department of Agriculture, and other federal government agencies working together to develop a comprehensive strategy for scaling up new technologies to produce sustainable aviation fuels (SAF) on a commercial scale. The SAF Grand Challenge Roadmap outlines a whole-of-government approach with coordinated policies and specific activities that should be undertaken to achieve the SAF Grand Challenge goals. Progress made supporting the SAF Grand Challenge occurs when federal agencies release new funding opportunities and initiatives aligned with the SAF Grand Challenge Roadmap; provide expertise and technical assistance to industry; increase interagency collaboration; and provide data, modeling, and analysis to decision makers. To track progress on achieving the SAF Grand Challenge goals, the following four metrics have been developed: Estimated total U.S. SAF production. Estimated life cycle CO2 equivalent reductions achieved with U.S. SAF production and use. Planned production potential of SAF in the United States. Applicable research, development, demonstration, and deployment projects. SAF Grand Challenge Goal Progress

Aviation↗
DOE OSTI2024

RASPA3

RASPA3, a molecular simulation code for computing adsorption and diffusion in nanoporous materials and thermodynamic and transport properties of fluids. It implements force field based classical Monte Carlo/molecular dynamics in various ensembles. RASPA3 is rewritten from the ground up in C++23 with speed and code readability in mind. Transition-matrix Monte Carlo is added to compute the density of states and free energies. The Monte Carlo code for rigid molecules is based on quaternions, and the atomic positions needed in the energy evaluation are recreated from the center of mass position and quaternion orientation. The expanded ensemble methodology for fractional molecules, with a scaling parameter λ between 0 and 1, now also keeps track of analytic expressions of dU/dλ, allowing independent verification of the chemical potential using thermodynamic integration. The source code is freely available under the MIT license on GitHub.

Dubbeldam, David↗
DOE OSTI2023

Revised Nitrogen Reduction Scaling Relations from Potential-Dependent Modeling of Chemical and Electrochemical Steps

The electrochemical nitrogen reduction reaction (NRR) is a promising route to enable carbon-free ammonia production. However, this reaction is limited by the poor activity and selectivity of current catalysts. The rational design of superior NRR electrocatalysts requires a detailed mechanistic understanding of current material limitations to inform how these might be overcome. The current understanding of how scaling limits NRR on metal catalysts is predicated on a simplified reaction pathway that considers only proton-coupled electron transfer (PCET) steps. Here, we apply grand-canonical density functional theory to investigate a more comprehensive NRR mechanism that includes both electrochemical and chemical steps on 30 metal surfaces in solvent under an applied potential. We applied ..phi..max, a grand-canonical adaptation of the Gmax thermodynamic descriptor, to evaluate trends in catalyst activity. This approach produces a ..phi..max "volcano" diagram for NRR activity scaling on metals that qualitatively differs from the scaling relations identified when only PCET steps are considered. NH3* desorption was found to limit the NRR activity for materials at the top of the volcano and truncate the volcano's peak at increasingly reducing potentials. These revised scaling relations may inform the rational design of superior NRR electrocatalysts. This approach is transferable to study other materials and reaction chemistries where both electrochemical and chemical steps are modeled under an applied potential.

electrocatalysis↗
NASA NTRS1997

Selection of the Mars Pathfinder Landing Site

The Mars Pathfinder spacecraft will land on a depositional fan near the mouth of the catastrophic outflow channel, Ares Vallis (19.5 deg N, 32.8 deg W). This site offers the prospect of analyzing a variety of rock types from the ancient cratered highlands, intermediate-age ridged plains, and reworked channel deposits. Analyses of these rocks by Pathfinder instruments will enable first-order scientific questions to be addressed, such as differentiation of the crust, the development of weathering products, and the nature of the early environment, as well as their subsequent evolution on Mars. Constraints imposed by: (1) spacecraft and rover designs (which are robust), (2) entry, descent, and landing, (3) scientific potential at various sites, and (4) safety were important considerations in site selection. Engineering constraints require a 70 km by 200 km smooth, flat (low slopes) area located between 10 deg and 20 deg N that is below 0 km elevation, with average radar reflectivity, little dust, and moderate rock abundance. Three regions on Mars are between 10 deg and 20 deg N and below 0 km elevation: Chryse, Amazonis, and Isidis-Elysitun. Science considerations favor sites at the mouths of outflow channels (grab bag sites offer an assay of rock types on Mars), highland sites (early crustal differentiation and climate), and sites covered with dark (unoxidized) material. Sites are considered safe if they are clearly below 0 km elevation, appear acceptably free of hazards in high-resolution (less than 50 m/pixel) Viking orbiter images and have acceptable reflectivity and roughness at radar wavelengths, thermal inertia, rock abundance, red to violet ratio, and albedo. Recent 3.5-cm wavelength radar observations were used to verify elevation, reflectivity, and roughness within the landing ellipses. Three sites meet all of these criteria: Ares Vallis, Tritonis Lacus, and Isidis. Although Isidis appears to be safer than Tritonis and Ares, the greater scientific potential at Ares Vallis resulted in its selection. Comparisons of the Grand Coulee (channel) and the depositional Ephrata Fan of the Channeled Scabland in eastern Washington, with Ar-es Vallis and its depositional fan also suggest the Ares Vallis landing site is safe and scientifically interesting.

Golombek, M. P.↗
DOE OSTI2022

Computational Prediction of Water Sorption in Facilitated Transport Membranes

Polymeric facilitated transport membranes (FTMs) have emerged as an innovative class of promising carbon capture technology. Studies have shown that the transport properties of an FTM are significantly influenced by its water uptake. In order to better quantify FTM performance, we herein explore the potential of computational techniques to predict the equilibrium water uptake values of FTMs. Two prediction approaches were examined. First, the water sorption was explicitly simulated by iteratively conducting grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) simulations. Second, the water sorption was predicted based on the chemical potential of the adsorbed water, which was calculated using the Widom insertion or continuous fractional component Monte Carlo (CFCMC) method. The chemical potential-based approach with CFCMC demonstrated good prediction of the equilibrium water uptake values of FTMs with poly(N-vinylformamide-co-vinylamine) as fixed-site carrier and 2-(1-piperazinyl)ethylamine sarcosinate as mobile carrier. The predicted water uptake values increased with increasing mobile carrier content and were in good agreement with the experimental values. Furthermore, the higher water uptake promoted the diffusion of CO 2 , N 2 , and mobile carrier as well as slightly stifled the sorption of N 2 . Such an approach significantly contributes to a more comprehensive theoretical evaluation of FTMs.

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

Subsurface redox potential and water level at the Elkhorn Slough NERR

This resource contains various hydrological, and geochemical data from Elkhorn Slough National Estuarine Research Reserve from the years 2020 and 2021. These data have been used to assess how continuous measurements of environmental variables. The data can be used to understand processes at timescales over which biochemical transformations can happen. Especially, the data were used to explain the local subsurface hydrology, and its implication, in an experimental transect in a coasta estuary. Water level and water temperature were measured in-situ with Solinst pressure transducer loggers (Ontario, Canada). Redox potential was collected using in-situ, redox sensors (Paleoterra, The Netherlands) connected to CR1000X Campbell data loggers (Logan, Utah). Meteorological data was gathered from the Elkhorn Slough meteorological station.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Energy Storage Valuation: A Review of Use Cases and Modeling Tools

An enticing prospect that drives adoption of energy storage systems (ESS) is its ability to be used in a diverse set of use cases and the potential to take advantage of multiple unique value streams. The Energy Storage Grand Challenge (ESGC) technology development pathways for storage technologies draw from a set of use cases in the electrical power system, each with their own specific cost and performance needs. In addition to the need for cost and performance improvements for storage technologies, there a need for robust valuation methods to enable effective policy, investment, business models, and resource planning. There are numerous storage valuation tools available to the public, many of which can analyze the value of an ESS project with inputs and characteristics that reflect a specific storage use case. To effectively reach ESS stakeholders that may be interested in learning about valuation models, this report will draw from publicly available tools developed by the Department of Energy (DOE) and frame their functionalities and capabilities within the context of three distinct use case families. This report examines three of the ESGC use case families in depth and provides a methodology in which interested stakeholders can determine which DOE modeling tool is best suited to value ESS for their specific case. The high-level objectives for this report include: (1) Provide specific sub use-cases for each use case family for further characterization; (2) Provide technical parameters and relevant data for three example use cases that could be used in a valuation tool; (3) Identify a list of publicly available DOE tools that can provide energy storage valuation insights for ESS use case stakeholders; (4) Provide information on the capabilities and different options in each modeling tool; (5) Make conclusions on which are best suited for valuing certain functional/performance requirements and which tools might be applicable to other use cases; and (6) Show the methodology that informs a Model Selection Platform (MSP) framework that educates stakeholders on different DOE models and provides a streamlined way to choose the right model that most closely matches their needs.

25 ENERGY STORAGE↗
NASA NTRS1981

Adaptation of the TH Epsilon Mu formalism for the analysis of the equivalence principle in the presence of the weak and electroweak interaction

The TH epsilon mu formalism, used in analyzing equivalence principle experiments of metric and nonmetric gravity theories, is adapted to the description of the electroweak interaction using the Weinberg-Salam unified SU(2) x U(1) model. The use of the TH epsilon mu formalism is thereby extended to the weak interactions, showing how the gravitational field affects W sub mu (+ or -1) and Z sub mu (0) boson propagation and the rates of interactions mediated by them. The possibility of a similar extension to the strong interactions via SU(5) grand unified theories is briefly discussed. Also, using the effects of the potentials on the baryon and lepton wave functions, the effects of gravity on transition mediated in high-A atoms which are electromagnetically forbidden. Three possible experiments to test the equivalence principle in the presence of the weak interactions, which are technologically feasible, are then briefly outline: (1) K-capture by the FE nucleus (counting the emitted X-ray); (2) forbidden absorption transitions in high-A atoms' vapor; and (3) counting the relative Beta-decay rates in a suitable alpha-beta decay chain, assuming the strong interactions obey the equivalence principle.

Fennelly, A. J.↗
DOE OSTI2025

The structure and migration of twin boundaries in tetragonal β -Sn: An application of machine learning based interatomic potentials

Although atomistic simulations have contributed significantly to our understanding of twin boundary structure and migration in metals and alloys with hexagonal close packed (HCP) crystal structures, few direct atomistic studies of twinning have been conducted for other types of low symmetry materials, in large part due to a lack of reliable interatomic potentials. In this work, we examine twin boundary structure and migration in a tetragonal material, β-Sn, comparing high resolution Transmission Electron Microscopy (TEM) images of deformation twins in β-Sn to the results of direct atomistic simulations using multiple interatomic potentials. ML-based potentials developed in this work are found to give results consistent with our experimental data, revealing faceted twin boundary structures formed by the nucleation and motion of twinning disconnections. We use bicrystallographic methods in combination with atomistic simulations to analyze the structure, energy and shear coupled migration of observed twin facets in β-Sn. In analogy to Prismatic-Basal (PB/BP) interfaces in HCP metals, we discover low energy asymmetric Prismatic-A-plane (PA/AP) interfaces important to twin growth in β-Sn. Finally, a Moment Tensor Potential (MTP) and Rapid Artificial Neural Network (RANN) interatomic potential suitable for studying twinning and phase transformations in Sn are made publicly available as part of this work.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Single-Well Push–Pull Tracer Test Analyses to Determine Aquifer Reactive Transport Parameters at a Former Uranium Mill Site (Grand Junction, Colorado)

At a former uranium mill site where tailings have been removed, prior work has determined several potential ongoing secondary uranium sources. These include locations with uranium sorbed to organic carbon, uranium in the unsaturated zone, and uranium associated with the presence of gypsum. To better understand uranium mobility controls at the site, four single-well push–pull tests (with a drift phase) were completed with the goal of deriving aquifer flow and contaminant transport parameters for inclusion in a future sitewide reactive transport model. This goes beyond the traditional use of a constant sorption distribution coefficient (K d ) and allows for the evaluation of alternative remedial injection fluids, which can produce variable K d values. Dispersion was first removed from the resulting data to determine possible reactions before conducting reactive transport simulations. These initial analyses indicated the potential need to include cation exchange, uranium sorption, and gypsum dissolution. A reactive transport model using multiple layers to account for partially penetrating wells was completed using the PHT-USG reactive transport modeling code and calibrated using PEST. The model results quantify the hydraulic conductivity and dispersion parameters using the injected tracer concentrations. Uranium sorption, cation exchange, and gypsum dissolution parameters were quantified by comparing the simulated versus observed geochemistry. All simulations required some cation exchange and calcite equilibrium, and one simulation required gypsum dissolution to improve the model fit for calcium and sulfate. Uranium sorption parameters were not strongly influenced by the other parameter values but were highly influenced by uranium concentrations during the drift phase, with possible kinetic rate limitations. Thus, a future recommendation for such push–pull tests is to collect more geochemical data during the drift phase. The final uranium sorption parameters were within the range of values determined from prior column testing. The flow and transport parameters derived from these single-well push–pull tests will provide initial parameters for any future sitewide reactive transport model.

54 ENVIRONMENTAL SCIENCES↗