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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 1,711 records · Page 95
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on La(ClO3)3 by Materials Project

LaO3(ClO2)3 is Upper Bainite-like structured and crystallizes in the orthorhombic Ama2 space group. The structure is zero-dimensional and consists of twelve hypochlorous acid;hydrate molecules and four LaO3 clusters. In each LaO3 cluster, La is bonded in a trigonal planar geometry to three O atoms. There are one shorter (2.06 Å) and two longer (2.11 Å) La–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one La atom. In the second O site, O is bonded in a single-bond geometry to one La atom. In the third O site, O is bonded in a single-bond geometry to one La atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuH20N6OF2 by Materials Project

Cu(NH3)6F2(H2O) is Cinnabar structured and crystallizes in the trigonal P3_221 space group. The structure is zero-dimensional and consists of three hydrate;dihydrofluoride molecules and three Cu(NH3)6 clusters. In each Cu(NH3)6 cluster, Cu2+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of Cu–N bond distances ranging from 2.06–2.45 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Cu2+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and three H1+ atoms. There are a spread of N–H bond distances ranging from 1.02–1.04 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NClO2 by Materials Project

N2(ClO2)2 is Tetraauricupride structured and crystallizes in the tetragonal P4bm space group. The structure is zero-dimensional and consists of two ammonia molecules and two hypochlorous acid;hydrate molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BrO4 by Materials Project

BrO4 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of four hydrogen peroxide molecules and four hypobromous acid;hydrate molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr(ClO2)3 by Materials Project

Cr(O2Cl)2ClO2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four hypochlorous acid;hydrate molecules and two Cr(O2Cl)2 sheets oriented in the (1, 0, 0) direction. In each Cr(O2Cl)2 sheet, Cr is bonded in a distorted octahedral geometry to four O and two equivalent Cl atoms. There is two shorter (1.69 Å) and two longer (2.04 Å) Cr–O bond length. Both Cr–Cl bond lengths are 2.46 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cr atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Cr and one Cl atom. The O–Cl bond length is 1.66 Å. Cl is bonded in a bent 120 degrees geometry to one Cr and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al4Fe2CuP4(H8O13)2 by Materials Project

Fe2CuAl4P4(H5O11)2(H2O)2H2O2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hydrogen hydrate molecules, two water molecules, and one Fe2CuAl4P4(H5O11)2 cluster. In the Fe2CuAl4P4(H5O11)2 cluster, Fe+2.50+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.45 Å) and one longer (1.47 Å) Fe–O bond length. Cu1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.04 Å) Cu–O bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.47 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.53–2.07 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.14–1.99 Å. In the second P5+ site, P5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.36–1.86 Å. There are five inequivalent H+0.88+ sites. In the first H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.16 Å. In the second H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.15 Å. In the third H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.25 Å. In the fourth H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.32 Å. In the fifth H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.25 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cu1+, one Al3+, and one H+0.88+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Al3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Fe+2.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Al3+ and one H+0.88+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one H+0.88+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu1+, one Al3+, and two H+0.88+ atoms. In the tenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NClO2 by Materials Project

N2(ClO2)2 is Tetraauricupride structured and crystallizes in the tetragonal P-42_1m space group. The structure is zero-dimensional and consists of two ammonia molecules and two hypochlorous acid;hydrate molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3H9S2O15 by Materials Project

Fe3H6(SO7)2H3O crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three hydrogen hydrate molecules and three Fe3H6(SO7)2 sheets oriented in the (0, 0, 1) direction. In each Fe3H6(SO7)2 sheet, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with two SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Fe–O bond distances ranging from 2.00–2.08 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There is one shorter (1.47 Å) and three longer (1.50 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There is one shorter (1.47 Å) and three longer (1.50 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Fe3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Fe3+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2H32Ru2Cl10O17 by Materials Project

(Mg(H2O)6)2Ru2OCl10(H2O)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four magnesium;hexahydrate molecules, two pentachlororuthenium;hydrate molecules, and eight water molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(ClO5)2 by Materials Project

MgO6(ClO2)2 crystallizes in the tetragonal P4_2mc space group. The structure is zero-dimensional and consists of four hypochlorous acid;hydrate molecules and two magnesium;dihydroxide;tetrahydrate molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Comparative study of decay heat calculations with FLUKA and MCNP/CINDER2008

In designing a high-power tungsten target, decay heat driven temperature rise in the spallation volume is a safety concern during maintenance and in loss of coolant accidents. As tungsten hydrates and becomes volatile in steam at above 800 ◦C, it is important to keep the target temperature below this threshold when active cooling is unavailable. Decay heat in a target is calculated with particle transport simulation codes combined with transmutation codes. The calculated decay heat usually differs depending on the nuclear cross sections and the decay particle transport models built in the code architecture. In this paper, we calculated decay heat of a water-cooled tungsten target using popular particle transport codes, FLUKA and MCNP6® paired with CINDER2008 and compared the results. The target-moderator-reflector (TMR) system is modeled with a water-cooled solid tungsten target, water premoderators, liquid hydrogen cold moderators and beryllium reflectors. Water-cooled stainless-steel shielding is modeled around the TMR system. The tungsten volume is clad with a thin layer of erosion/corrosion resistant material. This study provides information about the uncertainty range in decay heat prediction of high-power spallation targets for hazard analysis.

Lee, Yong Joong↗
DOE OSTI2024

wmpy-power: A Python package for process-based regional hydropower simulation

Hydropower is an important source of renewable energy in many parts of the world. The generation potential for a hydropower facility can vary greatly due to fluctuations in precipitation and snowmelt patterns impacting streamflow and reservoir storage. Human activities such as irrigation, manufacturing, and hydration can also influence water availability at nearby and downstream facilities. wmpy-power--the hydropower model described in this work--is process-based, leveraging explicit reservoir storage and release data to address impacts on hydropower from climate change and human adaptive behaviors to inform long-term planning and resource-adequacy considerations.

13 HYDRO ENERGY↗
DOE OSTI2020

First Ever Polymer Flood Field Pilot To Enhance The Recovery Of Heavy Oils On Alaska’s North Slope - Pushing Ahead One Year Later

In June 2018 the team embarked on an ambitious project to address the slow development pace of Alaska’s 20+ billion barrels heavy oil resource via the first ever polymer flood pilot. Following the successful commencement of the pilot in August 2018, the field demonstration, supporting laboratory experiments and numerical simulation have steadily progressed. A significant amount of valuable data and lessons learned have been collected, and are reported in this paper. The ongoing pilot and the research activities is making headway toward the primary objective of validating the use of polymer flooding for extracting heavy oil in Alaska’s challenging environment. The pilot is conducted in two pre-existing pairs of horizontal injectors and producers in an isolated fault block of the Schrader Bluff heavy oil reservoir at the Milne Point Field. A customized polymer blending and pumping unit injects HPAM polymer at a concentration of 1,750 ppm to achieve a target viscosity of 45 cP. Supporting coreflood laboratory experiments have focused on quantification of polymer retention in the rock, and effect of injection water salinity, polymer, and their combinations on oil recovery. The injection and production response of the pilot flood pattern is utilized to develop a history matched reservoir simulation model for forecasting oil recovery beyond the pilot. Finally, specially designed laboratory experiments address anticipated operating concerns regarding post-polymer breakthrough such as oil-water separation efficiency and polymer induced fouling of heater tubes. Polymer has been injected continuously since startup except for two short equipment modification shutdowns, and more recently a prolonged disruption due to polymer hydration issues at the J-pad field site. Cumulatively, over 600,000 lbs. of polymer has been injected, corresponding to ~7%PV. The two producers show significant decrease in the water cut, gradually increasing oil rate, and no polymer breakthrough. Two main observations from the coreflood are a significant uncertainty in polymer retention values, and positive oil recovery response to low salinity water (2,600 mg/liter TDS). The heterogeneity in the flood pattern presents some challenges in obtaining a robust history matched simulation model. Experimental results on produced fluids treatment indicate the formation of a dense polymer deposit, at certain conditions, on heating tubes that can negatively impact the heat transfer efficiency. The scientific knowledge, including the lessons learned during unanticipated shutdowns, quality control, logistics and field data that is being acquired from this effort has referential value for other planned EOR projects. Finally, by all indications, the polymer field pilot is steadily progressing toward achieving the ultimate goal of unlocking the massive heavy oil resources on Alaska North Slope (ANS).

Dandekar, Abhijit↗
DOE OSTI2020

Dissolution of poorly soluble uranyl phosphate phases in the Metaautunite Subgroup under uranyl peroxide cage cluster forming conditions

Uranyl phosphate minerals are widespread in uranium deposits and usually exhibit very low solubility in aqueous systems. Uranyl phosphates of the autunite group and metaautunite subgroup impact the mobility of uranium in the environment and have inspired groundwater remediation strategies that emphasize their low solubility. The importance of soluble uranium-bearing macro-anions, including nanoscale uranyl peroxide cage clusters, is largely unexplored relative to solubilization of normally low-solubility uranium minerals. Eight synthetic analogs of metaautunite subgroup minerals have been prepared and placed in various alkaline aqueous solutions containing hydrogen peroxide and tetraethylammonium hydroxide. Each uranyl phosphate studied has a topologically identical anionic sheet of uranyl square bipyramids and phosphate tetrahedra combined with various cations (Li + , Na + , K + , Rb + , Cs + , Mg 2+ , Ca 2+ , Ba 2+ ) and water in the interlayer. Uranyl peroxides formed under many of the experimental conditions examined, including solid studtite [(UO 2 )(O 2 )(H 2 O) 2 ](H 2 O) 2 and soluble uranyl peroxide cage clusters containing as many as 28 uranyl ions. Uranyl phosphate solids in contact with solutions in which uranyl peroxide cage clusters formed dissolved extensively or completely. The greatest dissolution of uranyl phosphates occurred in systems that contained cations with larger hydrated radii, Li + and Na + . The details of the uranium speciation in solution depended on the pH and counter cations provided from the interlayers of the uranyl phosphate solids.

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

High-pressure behavior of 3.65 Å phase: Insights from Raman spectroscopy

Abstract The 3.65 Å phase [MgSi(OH)6] is a hydrous phase that is predicted to be stable in a simplified MgO-SiO2-H2O (MSH) ternary system at pressures exceeding 9 GPa. Along cold subduction zones, it is likely to transport water, bound in its crystalline lattice, into the Earth’s interior. The 3.65 Å phase consists of Mg and Si octahedral sites attached to the hydroxyl group that forms a hydrogen bond and is predicted to undergo pressure-induced symmetrization of the hydrogen bond. Therefore, in this study, we investigate the high-pressure behavior of the 3.65 Å phase using Raman spectroscopy. We have conducted five distinct compressions up to ~60 GPa using two different pressure-transmitting media—alcohol mixture and neon. At ambient conditions, we identified vibrational modes using complementary first-principles simulations based on density functional perturbation theory. Upon compression, we note that the first derivative of the vibrational modes in the lattice region stiffens, i.e., b1lattice > 0. In contrast, the hydroxyl region softens, i.e., b1OH > 0. This is indicative of the strengthening of hydrogen bonding upon compression. We noticed a significant broadening of vibrational modes related to hydroxyl groups that are indicative of proton disorder. However, within the maximum pressures explored in this study, we did not find evidence for pressure-induced symmetrization of the hydrogen bonds. We used the pressure derivative of the vibrational modes to determine the ratio of the bulk moduli and their pressure derivative. We note that the smaller bulk moduli of hydrous phases compared to the major mantle phases are compensated by significantly larger pressure derivatives of the bulk moduli for the hydrous phases. This leads to a significant reduction in the elasticity contrast between hydrous and major mantle phases. Consequently, the detection of the degree of mantle hydration is likely to be challenging at greater depths.

Geochemistry & Geophysics↗
DOE OSTI2024

Bobfinchite, Na[(UO2)8O3(OH)11]·10H2O, a new Na-bearing member of the schoepite family

Abstract The new mineral bobfinchite (IMA2020-082), Na[(UO2)8O3(OH)11]·10H2O, was found in the Burro mine, Slick Rock district, San Miguel County, Colorado, U.S.A., where it occurs as an oxidation product of uraninite on asphaltite matrix in intimate association with gypsum, natrozippeite, metaschoepite, and uranopilite. Bobfinchite crystals are transparent to translucent, yellow, lozenge-shaped disks up to 0.3 mm wide. Crystals are flattened on [100] and exhibit the forms {100}, {011}, {021}, {021}, and {011}. Bobfinchite has a pale-yellow streak and emits very dim yellow fluorescence under 365 nm ultraviolet illumination. The crystals are brittle with very good {100} cleavage and irregular, stepped fracture. The Mohs hardness is ca. 2 based on scratch tests. The calculated density is 5.044 g/cm3 based on the empirical formula and 5.036 g/cm3 for the ideal formula. Bobfinchite is optically biaxial (–), with α = 1.690(5), β = 1.7205(5), and γ = 1.730(5) (white light). The measured 2V, estimated from the interference figure, is 55(5)° and the calculated value is 59.1°. Dispersion is moderate, r > v; orientation: X = a, Y = b, Z = c; pleochroism: X nearly colorless, Y yellow, Z yellow; X < Y ≈Z. Electron microprobe analysis provided the empirical formula (Na0.99Pb0.02)[(UO2)7.99O3(OH)11]·10H2O. The five strongest X-ray powder diffraction lines are [dobs in Å(I)(hkl)]: 7.34(100)(200), 3.59(50)(024), 3.23(60)(224), 3.18(36)(240), and 2.01(23)(624,551,208,640,346). Bobfinchite is orthorhombic, Pbcn, a = 14.6249(9), b = 14.0389(10), c = 16.6923(10) Å, V = 3427.2(4) Å3, and Z = 4. The structure of bobfinchite (R1 = 0.0330 for 3770 I > 4σI) is built from uranyl oxide-hydroxide sheets that adopt the fourmarierite topology, with interlayer Na+ and H2O groups. Both the sheet and interlayer topology mimic those observed in natural and synthetic Na-metaschoepites studied previously, and as seen in other uranyl oxide hydrate minerals, charge balance is achieved at specific sites in the sheet through the substitution O2– ↔ (OH)–.

Geochemistry & Geophysics↗
DOE OSTI2021

Probing Phase Transitions and Magnetism in Minerals with Neutrons

We report the development of sophisticated sample environments to control temperature, pressure, and magnetic field has grown in parallel with neutron source and instrumentation development. High-pressure apparatus, with high- and low-temperature capability, novel designs for diamond cells, and large volume presses are matched with next-generation neutron sources and moderator designs to provide unprecedented neutron beam brightness. Recent developments in sample environments are expanding the pressure–temperature space accessible to neutron scattering experiments. Researchers are using new capabilities and an increased understanding of the fundamentals of structural and magnetic transitions to explore new territories, including hydrogenous minerals (e.g., ices and hydrates) and magnetic structural phase diagrams.

58 GEOSCIENCES↗
DOE OSTI2026

Alginate–Amorphous Calcium Carbonate Hydrogels for Controlled Therapeutic Release

Alginate hydrogels are widely explored as biocompatible matrices for transdermal delivery of therapeutic compounds but burst release and mechanical stability remain persistent challenges in drug delivery systems. This experimental study investigated alginate–amorphous calcium carbonate (ACC) hydrogel composites designed to regulate release of model anti-inflammatory compound, ibuprofen. Hydrogels containing 1.6–2.0 wt% sodium alginate were crosslinked with CaCl₂ and combined with ACC through two incorporation pathways: (i) separate addition of ACC and ibuprofen or (ii) co-precipitation of ACC onto ibuprofen prior to hydrogel incorporation. Hydrogels without ACC served as Control. Biocomposite structure and properties were characterized and release profiles quantified using Korsmeyer–Peppas (KP) model.Burst release was curbed as crosslinking time increased, highlighting importance of network density in diffusion control. Co-precipitating ACC with ibuprofen prior to incorporating into the hydrogel suppressed burst release and sustained release for > ~72 h. Rheological measurements indicate ACC reinforces hydrogel network, increasing storage modulus while maintaining hydration and flexibility. KP model indicates release is diffusion-controlled, with deviations reflecting contributions from diffusion barriers and morphologic/structural changes near the ACC coated ibuprofen. ACC within alginate hydrogels provides a strategy for tuning drug release while preserving mechanical properties relevant to transdermal applications.

36 MATERIALS SCIENCE↗