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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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10 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on C2S(NCl)3 by Materials Project

C2S(NCl)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four C2S(NCl)3 clusters. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N1- and one Cl1- atom. There is one shorter (1.33 Å) and one longer (1.34 Å) C–N bond length. The C–Cl bond length is 1.72 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N1- and one Cl1- atom. There is one shorter (1.33 Å) and one longer (1.34 Å) C–N bond length. The C–Cl bond length is 1.72 Å. There are three inequivalent N1- sites. In the first N1- site, N1- is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.62 Å. In the second N1- site, N1- is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.62 Å. In the third N1- site, N1- is bonded in a bent 120 degrees geometry to two C4+ atoms. S2- is bonded in a distorted trigonal non-coplanar geometry to two N1- and one Cl1- atom. The S–Cl bond length is 2.17 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on C2S by Materials Project

C2S crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of ten methane molecules and two C11S8 clusters. In each C11S8 cluster, there are five inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a 3-coordinate geometry to two S2- atoms. Both C–S bond lengths are 1.75 Å. In the second C1+ site, C1+ is bonded in a 3-coordinate geometry to one C1+ and two S2- atoms. The C–C bond length is 1.39 Å. Both C–S bond lengths are 1.75 Å. In the third C1+ site, C1+ is bonded in a 3-coordinate geometry to one C1+ atom. In the fourth C1+ site, C1+ is bonded in a 3-coordinate geometry to one C1+ atom. The C–C bond length is 1.39 Å. In the fifth C1+ site, C1+ is bonded in a 3-coordinate geometry to one C1+ atom. The C–C bond length is 1.39 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to two C1+ atoms. Both S–C bond lengths are 1.75 Å. In the second S2- site, S2- is bonded in an L-shaped geometry to two C1+ atoms. In the third S2- site, S2- is bonded in an L-shaped geometry to two C1+ atoms. The S–C bond length is 1.75 Å. In the fourth S2- site, S2- is bonded in an L-shaped geometry to two equivalent C1+ atoms. Both S–C bond lengths are 1.75 Å. In the fifth S2- site, S2- is bonded in an L-shaped geometry to two C1+ atoms. Both S–C bond lengths are 1.75 Å. In the sixth S2- site, S2- is bonded in an L-shaped geometry to two C1+ atoms. Both S–C bond lengths are 1.75 Å. In the seventh S2- site, S2- is bonded in an L-shaped geometry to two equivalent C1+ atoms. Both S–C bond lengths are 1.75 Å. In the eighth S2- site, S2- is bonded in an L-shaped geometry to two C1+ atoms. The S–C bond length is 1.75 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on C2S(OF)4 by Materials Project

CF3FS(O2)OCO crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four fluoroform molecules and four FS(O2)OCO clusters. In each FS(O2)OCO cluster, C4+ is bonded in a trigonal planar geometry to two O2- and one F1- atom. There is one shorter (1.19 Å) and one longer (1.36 Å) C–O bond length. The C–F bond length is 1.34 Å. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.43 Å) and one longer (1.68 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C4+ and one S4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. F1- is bonded in a single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Modeling of Combined Lead Fast Reactor and Concentrating Solar Power Supercritical Carbon Dioxide Cycles to Demonstrate Feasibility, Efficiency Gains, and Cost Reductions

Solar power has innate issues with weather, grid demand and time of day, which can be mitigated through use of thermal energy storage for concentrating solar power (CSP). Nuclear reactors, including lead-cooled fast reactors (LFRs), can adjust power output according to demand; but with high fixed costs and low operating costs, there may not be sufficient economic incentive to make this worthwhile. We investigate potential synergies through coupling CSP and LFR together in a single supercritical CO 2 Brayton cycle and/or using the same thermal energy storage. Combining these cycles allows for the LFR to thermally charge the salt storage in the CSP cycle during low-demand periods to be dispatched when grid demand increases. The LFR/CSP coupling into one cycle is modeled to find the preferred location of the LFR heat exchanger, CSP heat exchanger, sCO 2 -to-salt heat exchanger (C2S), turbines, and recuperators within the supercritical CO 2 Brayton cycle. Three cycle configurations have been studied: two-cycle configuration, which uses CSP and LFR heat for dedicated turbocompressors, has the highest efficiencies but with less component synergies; a combined cycle with CSP and LFR heat sources in parallel is the simplest with the lowest efficiencies; and a combined cycle with separate high-temperature recuperators for both the CSP and LFR is a compromise between efficiency and component synergies. Additionally, four thermal energy storage charging techniques are studied: the turbine positioned before C2S, requiring a high LFR outlet temperature for viability; the turbine after the C2S, reducing turbine inlet temperature and therefore power; the turbine parallel to the C2S producing moderate efficiency; and a dedicated circulator loop. While all configurations have pros and cons, use of a single cycle offers component synergies with limited efficiency penalty. Using a turbine in parallel with the C2S heat exchanger is feasible but results in a low charging efficiency, while a dedicated circulator loop offers flexibility and near-perfect heat storage efficiency but increasing cost with additional cycle components.

14 SOLAR ENERGY↗
DOE OSTI2020

Quantitative encapsulation and retention of 227 Th and decay daughters in core–shell lanthanum phosphate nanoparticles

Targeted alpha therapy (TAT) offers great promise for treating recalcitrant tumors and micrometastatic cancers. One drawback of TAT is the potential damage to normal tissues and organs due to the relocation of decay daughters from the treatment site. As such, the present study evaluates La( 227 Th)PO 4 core (C) and core +2 shells (C2S) nanoparticles (NPs) as a delivery platform of 227 Th to minimize systemic distribution of decay daughters, 223 Ra and 211 Pb. In vitro retention of decay daughters within La( 227 Th)PO 4 C NPs was influenced by the concentration of reagents used during synthesis, in which the leakage of 223 Ra was between 0.4 ± 0.2% and 20.3 ± 1.1% in deionized water. Deposition of two nonradioactive LaPO 4 shells onto La( 227 Th)PO 4 C NPs increased the retention of decay daughters to >99.75%. The toxicity of the nonradioactive LaPO 4 C and C2S NP delivery platforms was examined in a mammalian breast cancer cell line, BT-474. No significant decrease in cell viability was observed for a monolayer of BT-474 cells for NP concentrations below 233.9 μg mL –1 , however cell viability decreased below 60% when BT-474 spheroids were incubated with either LaPO 4 C or C2S NPs at concentrations exceeding 29.2 μg mL –1 . La( 227 Th)PO 4 C2S NPs exhibit a high encapsulation and in vitro retention of radionuclides with limited contribution to cellular cytotoxicity for TAT applications.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2019

Materials Data on CuBP4H24C8(SF)4 by Materials Project

CuP4H24(C2S)4BF4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four BF4 clusters and four CuP4H24(C2S)4 clusters. In each BF4 cluster, B3+ is bonded in a tetrahedral geometry to four F1- atoms. All B–F bond lengths are 1.42 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In each CuP4H24(C2S)4 cluster, Cu1+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.32–2.35 Å. There are eight inequivalent C4- sites. In the first C4- site, C4- is bonded to one P5+ and three H+0.83+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.81 Å. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded to one P5+ and three H+0.83+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.81 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the third C4- site, C4- is bonded to one P5+ and three H+0.83+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.81 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fourth C4- site, C4- is bonded to one P5+ and three H+0.83+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.81 Å. All C–H bond lengths are 1.10 Å. In the fifth C4- site, C4- is bonded to one P5+ and three H+0.83+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.81 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the sixth C4- site, C4- is bonded to one P5+ and three H+0.83+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.81 Å. All C–H bond lengths are 1.10 Å. In the seventh C4- site, C4- is bonded to one P5+ and three H+0.83+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.81 Å. All C–H bond lengths are 1.10 Å. In the eighth C4- site, C4- is bonded to one P5+ and three H+0.83+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.81 Å. All C–H bond lengths are 1.10 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to two C4- and one S2- atom. The P–S bond length is 1.98 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to two C4- and one S2- atom. The P–S bond length is 1.99 Å. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to two C4- and one S2- atom. The P–S bond length is 1.99 Å. In the fourth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to two C4- and one S2- atom. The P–S bond length is 1.98 Å. There are twenty-four inequivalent H+0.83+ sites. In the first H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the second H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the third H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the fourth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the fifth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the sixth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the seventh H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the eighth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the ninth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the tenth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the eleventh H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the twelfth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the thirteenth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the fourteenth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the fifteenth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the sixteenth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the seventeenth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the eighteenth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the nineteenth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the twentieth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the twenty-first H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the twenty-second H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the twenty-third H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the twenty-fourth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Cu1+ and one P5+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Cu1+ and one P5+ atom. In the third S2- site, S2- is bonded in a water-like geometry to one Cu1+ and one P5+ atom. In the fourth S2- site, S2- is bonded in an L-shaped geometry to one Cu1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on SnC2(SN)2 by Materials Project

SnSC2SN2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two nitrogen molecules, two C2S clusters, and two SnS clusters. In each C2S cluster, there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a single-bond geometry to one S2- atom. The C–S bond length is 1.66 Å. In the second C4+ site, C4+ is bonded in a single-bond geometry to one S2- atom. The C–S bond length is 1.62 Å. S2- is bonded in a distorted bent 150 degrees geometry to two C4+ atoms. In each SnS cluster, Sn2+ is bonded in a single-bond geometry to one S2- atom. The Sn–S bond length is 2.32 Å. S2- is bonded in a distorted single-bond geometry to one Sn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on C4SO2 by Materials Project

C2S(CO)2C4SO2 crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four dimethyl sulfide molecules, eight formaldehyde molecules, and four C4SO2 clusters. In each C4SO2 cluster, there are four inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.22 Å. In the second C+1.50+ site, C+1.50+ is bonded in a distorted single-bond geometry to one S2- atom. The C–S bond length is 1.73 Å. In the third C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.21 Å. In the fourth C+1.50+ site, C+1.50+ is bonded in a distorted single-bond geometry to one S2- atom. The C–S bond length is 1.73 Å. S2- is bonded in a 4-coordinate geometry to two C+1.50+ and two O2- atoms. There are one shorter (3.08 Å) and one longer (3.41 Å) S–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.50+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.50+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on C12SF10 by Materials Project

C2S(CF)10 crystallizes in the tetragonal P4_12_12 space group. The structure is zero-dimensional and consists of four dimethyl sulfide molecules and forty fluoromethane molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Porting E3SM from LANL’s Open to Classified Computing Networks

This project used turquoise computing time to support a LANL TED project focused on porting E3SM to classified computing resources. Computing time was used to test and confirm a complete and working simulation and analysis workflow prior to porting to yellow and SCI-level computing platforms. The code port and all planned simulations and analysis were successful. E3SM analysis from simulations on classified platforms was published to C2S and will be used to demonstrate and advertise LANL’s classified Earth system modeling and analysis capabilities to current and new customers in the intelligence community. This project also significantly improved library and E3SM analysis support on turquoise, yellow, and classified computing platforms at LANL, which will result in benefits beyond the work discussed here.

97 MATHEMATICS AND COMPUTING↗