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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Modular Autonomous Experimentation for Biological Applications (Full Report)

The Modular Autonomous Research System (MARS) was developed to address the pressing need for faster, more reliable, and more adaptable scientific discovery. Traditional experimentation is limited by manual labor, long cycle times, and fragmented data streams, which constrain the ability to explore complex chemical and materials design spaces. To overcome these limitations, we created an integrated, modular platform that combines laboratory robotics, diverse measurement instruments, and a central data infrastructure with artificial intelligence–driven decision-making. The system links liquid handling robots, robotic arms, and optical plate readers into a closed loop where experiments are executed automatically, data is analyzed in real time, and subsequent experimental conditions are adaptively chosen to maximize information gain. Over the course of the project, MARS was validated on two primary test cases—spectroscopic metal–ligand binding assays and peptide-directed mineralization—which highlighted the system’s ability to handle uncertainty and variability in experimental measurements. To further demonstrate modularity and extensibility, we also established additional testbeds in electrochemistry for catalyst discovery and electrolyte formulation for advanced batteries. The results show that MARS can reliably conduct autonomous campaigns with minimal human intervention, adapt to distinct scientific domains, and provide a scalable model for future self-driving laboratories. This work establishes new capabilities for modular, uncertainty-aware automation and directly supports the need for advanced, data-driven research platforms capable of accelerating discovery across a wide range of scientific and national security missions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Biomass Production of Prairie Cordgrass (Spartina pectinata Link.) Using Urea and Kura Clover (Trifolium ambiguum Bieb.) as a Source of Nitrogen

Abstract Optimizing nitrogen (N) management is an important factor for sustainable perennial biomass systems. However, N application is costly, both financially and environmentally. Our objectives were to determine: (1) N rate and plant spacing effects on yield and yield components of prairie cordgrass swards and (2) fertilizer N replacement value (FNRV) of kura clover in prairie cordgrass-kura clover binary mixtures. Plots were established in Illinois, Minnesota, South Dakota, and Wisconsin, USA, in 2010. Kura clover was transplanted on 30-cm centers in all treatments in which it was a component; prairie cordgrass seedlings were transplanted within the kura clover on 60- and 90-cm centers. Monoculture prairie cordgrass stands were established at the same population densities of mixed stands and fertilized with 0, 75, 150, or 225 kg N ha -1 . Biomass was harvested in the autumn from 2011 to 2013. N (urea), year, plant spacing, and year × plant spacing affected prairie cordgrass production at all locations. Prairie cordgrass yield increased with N application, but the response varied by location. N application tended to increase prairie cordgrass tiller density and consistently increased tiller mass. Prairie cordgrass yield with 0 N was equal to or less than the yield of prairie cordgrass/kura clover mixtures at all locations in 2011 and 2012; however, kura clover provided a FNRV of 25–82 kg N ha -1 to prairie cordgrass in 2013. Kura clover has potential to provide N to prairie cordgrass in binary mixtures of these two species and on land that may not be easily farmed due to wetness.

Energy & Fuels↗
DOE OSTI2020

Rational design of a uranyl metal-organic framework for the capture and colorimetric detection of organic dyes

A new uranyl containing metal-organic framework, RPL-1: [(UO2)2(C28H18O8)] · H2O (RPL for Radiochemical Processing Laboratory), was prepared, structurally characterized, and the solid-state photoluminescence properties explored. The single crystal X-ray diffraction data reveal the structure of RPL-1 consists of two crystallographically unique three dimensional, interpenetrating nets with a 4,3-connected tbo topology. Each net contains large pores with an average width of 22.8 Å and is formed from monomeric, hexagonal bipyramidal uranyl nodes that are linked via 1,2,4,5-tetrakis(4-carboxyphenyl)benzene (TCPB) linkers. The thermal and photophysical properties of RPL-1 were investigated using thermogravimetric analysis and absorbance, fluorescence, and lifetime spectroscopies. The material displays excellent thermal stability and temperature dependent uranyl and TCBP luminescence. The framework is stable in aqueous media and due to the large void space (constituting 76% of the unit cell by volume) can sequester organic dyes, the uptake of which induces a visible change to the color of the material.

Surbella, Robert G.↗
DOE OSTI2022

Crystal structure of ponazuril, C 18 H 14 F 3 N 3 O 6 S

The crystal structure of ponazuril has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Ponazuril crystallizes in space group P2 1 /c (#14) with a = 8.49511(6), b = 12.38696(6), c = 18.84239(17) Å, β = 96.7166(4)°, V = 1969.152(12) Å 3 , and Z = 4. N–H∙∙∙O hydrogen bonds link the molecules into chains along the a-axis, with a graph set C1,1(6). The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).

36 MATERIALS SCIENCE↗
DOE OSTI2021

Utah FORGE: Well 56-32 Drilling Data and Logs

This dataset consists of drilling data (Pason data spreadsheets, daily reports, days v. depth, mud logs), Schlumberger logs (FMI, shear anisotropy analysis, memory, sonic, array induction/spectral density/dual spaced neutron/gamma ray/caliper, spectral GR/temperature, and Gardner density correlation), and an end of well report (EOWR) for Utah FORGE well 56-32. This is a vertical well that will be used for seismic monitoring. It was drilled between February 7th and February 21st 2021 to a depth of 9,145 feet. More information about this well can be found at: https://utahforge.com/2021/02/09/drilling-progress-of-well-56-32/ (linked below)

15 GEOTHERMAL ENERGY↗
DOE OSTI2025

Microstructurally informed synchrotron x-ray analysis revealing helium defect transitions in ultrafine grained tungsten

The formation of insoluble gaseous defects in materials due to nuclear transmutation or ion implantation involves the diffusion of impurity atoms to form atomic defect clusters that coalesce into bubbles or cavities and ultimately degrade the material properties. Transmission electron microscopy (TEM) is limited in its ability to resolve sub-nanometer gas clusters whereas X-ray diffraction (XRD) provides information pertaining to local atomic changes. Here, in this study, helium (He) implanted ultrafine grained tungsten is explored through a multimodal defect characterization campaign combining TEM-informed Small Angle X-ray Scattering (SAXS) analysis, XRD lattice parameter measurements, and nanoscale He cluster quantification from a region of reciprocal space accessible via Wide Angle X-ray Scattering (WAXS). Moderate elevated temperature implantations are shown to produce high concentrations of sub-nanoscale He clusters and small, homogeneously distributed cavities, which collectively are linked to lattice expansion and further substantiated through complementary atomistic simulations. Increased implantation temperatures encourage the diffusion of these defects to the grain boundaries (GBs), leading to lattice relaxation and the growth of large GB cavities manifesting as bimodal size distributions in the SAXS analysis. Overall, our results demonstrate the utility of multimodal synchrotron X-ray analysis in bridging the gap between microscale He cavity quantification and atomic-scale defect analysis.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Microstructure Validation of Graph Theory Model-Derived Cooling Rates in the Wire Arc Additive Manufacturing of ER70S-6 Steel

Wire arc additive manufacturing (WAAM) enables high-rate fabrication of large metallic components, but spatial variations in thermal history can lead to microstructural heterogeneity that requires efficient process models to evaluate. This study evaluates whether cooling rates extracted from a graph theory model (GTM)-based thermal simulation are consistent with the microstructural evolution observed in an ER70S-6 WAAM wall. Thermal histories from the model were analyzed at selected build heights, and cooling rates were extracted from the final thermal excursion through the austenite phase field. Microstructures at corresponding locations were characterized using electron backscatter diffraction (EBSD) to quantify grain size distributions, and pearlite interlamellar spacing was used as an additional indicator of cooling behavior. The modeled cooling rates were highest near the substrate and generally decreased with build height, consistent with the observed reduction in the fine grain fraction and the progressive shift in the grain size distribution as build height increased. Pearlite spacing trends also supported the modeled cooling rate variation. These results indicate that GTM-derived thermal histories can be post-processed into metallurgically meaningful cooling rate estimates for WAAM steel builds and linked to dataset specific empirical grain size distribution relationships for process–thermal history–microstructure assessment.

36 MATERIALS SCIENCE↗
DOE OSTI2025

La 3 CuTe 5 : A Narrow-Gap Semiconductor with Indirect Gap and Dual-Regime Thermally Activated Transport

Metal-chalcogenide systems remain a long-standing research topic because of their structural diversity and potential to host emergent phenomena. Here, we report a new compound, La 3 CuTe 5 , synthesized from the halide-flux method. Single-crystal X-ray diffraction studies indicate the structure to be unique among reported ones. Here, the compound crystallizes in a novel structure type adopting the orthorhombic space group Pnma and a unit cell of a = 24.3947(14) Å, b = 4.4232(2) Å, and c = 10.2142(5) Å. The tetrahedral [CuTe 4 ] building blocks form chains along [010] by corner sharing and link [LaTe 7 ] and [LaTe 8 ] polyhedra via edge sharing, resulting in a three-dimensional bulk structure. Thermal analysis results indicate that the material remains stable with a temperature up to 950 °C and decomposable at 1400 °C. First-principles calculations reveal an indirect electronic band gap and flat valence bands dominated by Te p and Cu d states. Optical absorption measurements yield a band gap of ∼0.65 eV, consistent with semiconducting behavior observed in transport measurements. Fittings to the temperature-dependent resistivity reveal two thermally activated regimes associated with Arrhenius-type conduction and three-dimensional variable range hopping, respectively.

Chalcogenides↗
DOE OSTI2023

Using small angle x-ray scattering to examine the aggregation mechanism in silica nanoparticle-based ambigels for improved optical clarity

Silica-based aerogels are a promising low-cost solution for improving the insulation efficiency of single-pane windows and reducing the energy consumption required for space heating and cooling. Two key material properties required are high porosity and small pore sizes, which lead to low thermal conductivity and high optical transparency, respectively. However, porosity and pore size are generally directly linked, where high porosity materials also have large pore sizes. This is unfavorable as large pores scatter light, resulting in reduced transmittance in the visible regime. In this work, we utilized preformed silica colloids to explore methods for reducing pore size while maintaining high porosity. Further, the use of preformed colloids allows us to isolate the effect of solution conditions on porous gel network formation by eliminating simultaneous nanoparticle growth and aggregation found when using typical sol–gel molecular-based silica precursors. Specifically, we used in situ synchrotron-based small-angle x-ray scattering during gel formation to better understand how pH, concentration, and colloid size affect particle aggregation and pore structure. Ex situ characterization of dried gels demonstrates that peak pore widths can be reduced from 15 to 13 nm, accompanied by a narrowing of the overall pore size distribution, while maintaining porosities of 70%–80%. Optical transparency is found to increase with decreasing pore sizes while low thermal conductivities ranging from 95 +/− 13 mW/m K are maintained. Mechanical performance was found to depend primarily on effective density and did not show a significant dependence on solution conditions. Overall, our results provide insights into methods to preserve high porosity in nanoparticle-based aerogels while improving optical transparency.

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

Structural characterization of a new samarium–sodium heterometallic coordination polymer

Lanthanide-containing materials are of interest in the field of crystal engineering because of their unique properties and distinct structure types. In this context, a new samarium–sodium heterometallic coordination polymer, poly[tetrakis(μ 2 -2-formyl-6-methoxyphenolato)samarium(III)sodium(I)], {[SmNa(C 8 H 7 O 3 ) 4 ]·solvent} n ( Sm-1 ), was synthesized and crystallized via slow evaporation from a mixture of ethanol and acetonitrile. The compound features alternating Sm III and Na I ions, which are linked by ortho -vanillin ( o -vanillin) ligands to form a mono-periodic chain-like coordination polymer. The chains propagate along the [001] direction. Residual electron density of disordered solvent molecules in the void space could not be reasonably modeled, thus the SQUEEZE function was applied. The structural, vibrational, and optical properties are reported.

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

Cathode Modeling and Diode Performance in a Planar Geometry using Space-charge-limited Emission

Space-charge-limited (SCL) emission parameters are varied to study the performance effects in a planar diode using an electromagnetic particle-in-cell simulation software suite, EMPIRE. Oscillations in the simulations are found and linked to the emission parameters, namely the breakdown threshold, the emission delay time, and the current density ramp time. The oscillations are suggested to be a transverse oscillator due to the perfect magnetic conductor boundary condition in steady-state operation and the formation of a virtual cathode in the diode driven by the SCL boundary condition.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Self-assembly of cocontinuous nanostructured copolymer templates with compositional and architectural dispersity. Final Report

Cocontinuous nanostructured materials in which multiple domains of different materials simultaneously span three dimensional space offer opportunities to achieve combined properties not possible with a single homogeneous material. These architectures have importance in a broad range of energy-relevant technologies including batteries, supercapacitors, fuel cells, separation membranes, and catalysts. Achieving such structures in polymeric materials has been of long-standing interest in the field, due to both the inherently attractive properties of cocontinuous polymer morphologies as well as their ability to serve as templates for other functional nanostructured materials. Our work on this project has established that randomly-linked polymer architectures constructed from two immiscible polymer strands provide robust and highly tunable approaches to disordered cocontinuous nanostructures. In particular, we developed a detailed understanding of how the parameters (linker functionality and strand length, asymmetry, and dispersity) of randomly-linked networks controlled the breadth of the cocontinuous window over which both phases remain percolated. We further characterized how these nanostructures undergo orientation, while retaining cocontinuity, under mechanical deformation. We also compared their behavior to that of random multi-block polymers of linear architecture, which show similar propensity to form disordered nanostructures, albeit over narrower ranges of parameter space. Finally, we have explored the development of functional polymer nanostructures and composites based in part on the fundamental understanding obtained via this project.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Evaluating the state-of-the-art in remote volcanic eruption characterization Part I: Raikoke volcano, Kuril Islands

Raikoke, a small, unmonitored volcano in the Kuril Islands, erupted in June 2019. We integrate data from satellites (including Sentinel-2, TROPOMI, MODIS, Himawari-8), the International Monitoring System (IMS) infrasound network, and global lightning detection network (GLD360) with information from local authorities and social media to retrospectively characterize the eruptive sequence and improve understanding of the pre-, syn- and post- eruptive behavior. In this work, we observe six infrasound pulses beginning on 21 June at 17:49:55 UTC as well as the main Plinian phase on 21 June at 22:29 UTC. Each pulse is tracked in space and time using lightning and satellite imagery as the plumes drift eastward. Post-eruption visible satellite imagery shows expansion of the island's surface area, an increase in crater size, and a possibly-linked algal bloom south of the island. We use thermal satellite imagery and plume modeling to estimate plume height at 10–12 km asl and 1.5–2 × 10 6 kg/s mass eruption rate. Remote infrasound data provide insight into syn-eruptive changes in eruption intensity. Our analysis illustrates the value of interdisciplinary analyses of remote data to illuminate eruptive processes. However, our inability to identify deformation, pre-eruptive outgassing, and thermal signals, which may reflect the relatively short duration (~12 h) of the eruption and minimal land area around the volcano and/or the character of closed-system eruptions, highlights current limitations in the application of remote sensing for eruption detection and characterization.

58 GEOSCIENCES↗
DOE OSTI2024

Crystal structure of nicarbazin, (C 13 H 10 N 4 O 5 )(C 6 H 8 N 2 O)

The crystal structure of nicarbazin has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Nicarbazin is a co-crystal of 4,4′-dinitrocarbanilide (DNC) and 2-hydroxy-4,6-dimethylpyrimidine (HDP) molecules. Nicarbazin crystallizes in space groupP-1(#2) witha= 6.90659(8),b= 12.0794(4),c= 13.5040(7) Å,α= 115.5709(11),β= 102.3658(6),γ= 91.9270(4)°,V= 982.466(5) Å 3 , andZ= 2. The DNC and HDP molecules are linked by two strong N–H⋯O and N–H⋯N hydrogen bonds, and the HDP molecules are linked into centrosymmetric dimers by another N–H⋯O hydrogen bond. These strong hydrogen bonds link the molecules into layers parallel to theab-plane and parallel stacking of both DNC and HDP molecules is prominent in the structure. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).

Materials Science↗
DOE OSTI2021

A Feynman-Kac based numerical method for the exit time probability of a class of transport problems

The exit time probability, which gives the likelihood that an initial condition leaves a prescribed region of the phase space of a dynamical system at, or before, a given time, is arguably one of the most natural and important transport problems. In this work, we present an accurate and efficient numerical method for computing this probability for systems described by non-autonomous (time-dependent) stochastic differential equations (SDEs) or their equivalent Fokker-Planck partial differential equations. The method is based on the direct approximation of the Feynman-Kac formula that establishes a link between the adjoint Fokker-Planck equation and the forward SDE. The Feynman-Kac formula is approximated using the Gauss-Hermite quadrature rules and piecewise cubic Hermite interpolating polynomials, and a GPU accelerated matrix representation is used to compute the entire time evolution of the exit time probability using a single pass of the algorithm. The method is unconditionally stable, exhibits second order convergence in space, first order convergence in time, and it is straightforward to parallelize. Applications are presented to the advection diffusion of a passive tracer in a fluid flow exhibiting chaotic advection, and to the runaway acceleration of electrons in a plasma in the presence of an electric field, collisions, and radiation damping. Benchmarks against analytical solutions as well as comparisons with explicit and implicit finite difference standard methods for the adjoint Fokker-Planck equation are presented.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Computed Tomography Scanning and Geophysical Measurements of the Enhanced Geothermal Systems (EGS) Collab SURF Core

The computed tomography (CT) facilities and the Multi-Sensor Core Logger (MSCL) at the National Energy Technology Laboratory (NETL) in Morgantown, West Virginia were used to characterize core from 8 wells from the Enhanced Geothermal Systems (EGS) Collab project located in the Sanford Underground Research Facility’s (SURF) 4850 level. The work in this report falls in Experiment 1 in a three-phase experiment, with the primary purpose to increase understanding of hydraulic fracturing. The primary impetus of this work is a collaboration between U.S. Department of Energy (DOE) and the EGS Collab. The resultant datasets are presented in this report and can be accessed from NETL's Energy Data eXchange (EDX) online system using the following link: https://edx.netl.doe.gov/dataset/surf-collab-core. All equipment and techniques used were non-destructive, enabling future examinations and analyses to be performed on these cores. None of the equipment used was suitable for direct visualization of the pore space in the core, although fractures and discontinuities were detectable with the methods tested. Low resolution CT imagery with the NETL medical CT scanner was performed on the entire core. Qualitative analysis of the medical CT images, coupled with X-ray fluorescence (XRF), P-wave, and magnetic susceptibility measurements from the MSCL were useful in identifying zones of interest for more detailed analysis as well as fractured zones. The ability to quickly identify key areas for more detailed study with higher resolution will save time and resources in future studies. The combination of methods used provides a multi-scale analysis of the core; the resulting macro and micro descriptions are relevant to many subsurface energy related examinations traditionally performed at NETL.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Computed Tomography Scanning and Geophysical Measurements of UW Enterprises LP 1-250512-129 Well in Southwestern Indiana

The computed tomography (CT) facilities and the Multi-Sensor Core Logger (MSCL) at the National Energy Technology Laboratory (NETL) in Morgantown, West Virginia, were used to characterize Illinois Basin core of the Upper Devonian-Early Mississippian New Albany Shale Formation from Posey County, Indiana. The primary impetus of this work is a collaboration between Indiana Geological and Water Survey at Indiana University Bloomington, NETL, and Woolsey Operating Company LLC to characterize and make publicly available core information from the New Albany Shale of the Illinois Basin. Core characterization of this unconventional oil/gas well will aid in understanding the lithology changes and the fracture complexity of the New Albany Shale. There is a potential for this formation to be developed in the future for critical mineral and rare earth element (CM/REE) extraction. The resultant datasets are presented in this report and can be accessed from NETL's Energy Data eXchange (EDX) online system using the following link: https://edx.netl.doe.gov/dataset/uw-enterprises. All equipment and techniques used were non-destructive, enabling future examinations and analyses to be performed on this core. None of the equipment used was suitable for direct visualization of the pore space in the fine-grained structures studied; however, fractures, discontinuities, and millimeter-scale features were readily detectable with the methods tested. Imaging with the NETL medical CT scanner was performed on the entire core. Targeted higher resolution CT scanning of select sections was performed with NETL’s industrial and micro-CT scanner. Qualitative analysis of the medical CT images, coupled with X-ray fluorescence (XRF), P-wave, and magnetic susceptibility measurements from the MSCL were useful in identifying zones of interest for more detailed analysis. The ability to quickly identify key areas for more detailed study with higher resolution will save time and resources in future studies. The combination of methods used provides a multi-scale analysis of the core; the resulting macro and micro descriptions are relevant to many subsurface energy related examinations traditionally performed at NETL.

58 GEOSCIENCES↗
DOE OSTI2024

Organic Nano-Junctions: Linking Nanomorphology and Charge Transport in Organic Semiconductor Nanoparticles for Organic Photovoltaic Devices

In this study, innovative nanoscale devices are developed to investigate the charge transport in organic semiconductor nanoparticles. Using different steps of lithography techniques and dielectrophoresis, planar organic nano-junctions are fabricated from which hole mobilities are extracted in a space charge-limited current regime. Subsequently, these devices are used to investigate the impact of the composition and morphology of organic semiconductor nanoparticles on the charge mobilities. Pure donor nanoparticles and composite donor:acceptor nanoparticles with different donor compositions in their shell are inserted in the nanogap electrode to form the nano-junctions. The results highlight that the hole mobilities in the composite nanoparticles decrease by two-fold compared to pure donor nanoparticles. However, no significant change between the two kinds of composite nanoparticle morphologies is observed, indicating that conduction pathways for the holes are as efficient for donor proportion in the shell from 40% to 60%. Organic photovoltaic (OPV) devices are fabricated from water-based colloidal inks containing the two composite nanoparticles (P3HT:eh-IDTBR and P3HT:o-IDTBR) and no significant change in the performances is observed in accordance with the mobility results. Through this study, the performance of OPV devices have been successfully correlated to the transport properties of nanoparticles having different morphology via innovative nanoscale devices.

42 ENGINEERING↗