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At least 1,387 records · Page 77
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba4SrRe3ClO15 by Materials Project

Ba4SrRe3O15Cl crystallizes in the trigonal P31m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to nine O2- and two Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.21 Å. There are one shorter (3.41 Å) and one longer (3.62 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to nine O2- and two Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.22 Å. There are one shorter (3.40 Å) and one longer (3.62 Å) Ba–Cl bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–2.80 Å. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.68–2.77 Å. There are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Re–O bond distances ranging from 1.77–1.87 Å. In the second Re7+ site, Re7+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Re–O bond distances ranging from 1.76–1.87 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ba2+, one Sr2+, and one Re7+ atom to form a mixture of distorted corner and edge-sharing OBa2SrRe tetrahedra. In the second O2- site, O2- is bonded in a single-bond geometry to three Ba2+, one Re7+, and one Cl1- atom. The O–Cl bond length is 3.46 Å. In the third O2- site, O2- is bonded in a single-bond geometry to three Ba2+, one Re7+, and one Cl1- atom. The O–Cl bond length is 3.43 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Sr2+, and one Re7+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Re7+ atom. In the sixth O2- site, O2- is bonded to two Ba2+, one Sr2+, and one Re7+ atom to form a mixture of distorted corner and edge-sharing OBa2SrRe tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Ba2+ and three equivalent O2- atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Ba2+ and three equivalent O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnRe(PbO3)2 by Materials Project

Pb2MnReO6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–27°. There are a spread of Re–O bond distances ranging from 1.93–1.96 Å. In the second Re6+ site, Re6+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–20°. There are a spread of Re–O bond distances ranging from 1.88–1.97 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six ReO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are two shorter (2.13 Å) and four longer (2.20 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six ReO6 octahedra. The corner-sharing octahedra tilt angles range from 8–27°. There are a spread of Mn–O bond distances ranging from 2.16–2.25 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Pb–O bond distances ranging from 2.57–3.18 Å. In the second Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.57–2.88 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Re6+, one Mn2+, and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Re6+, one Mn2+, and four Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Re6+, one Mn2+, and two equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Re6+, one Mn2+, and four Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Re6+, one Mn2+, and four Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Re6+, one Mn2+, and two equivalent Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Re6+, one Mn2+, and two equivalent Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Re6+, one Mn2+, and three Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbReN2 by Materials Project

RbReN2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Rb–N bond distances ranging from 3.21–3.42 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Rb–N bond distances ranging from 3.12–3.51 Å. There are two inequivalent Re5+ sites. In the first Re5+ site, Re5+ is bonded to four N3- atoms to form corner-sharing ReN4 tetrahedra. There is two shorter (1.88 Å) and two longer (1.89 Å) Re–N bond length. In the second Re5+ site, Re5+ is bonded to four N3- atoms to form corner-sharing ReN4 tetrahedra. There are a spread of Re–N bond distances ranging from 1.87–1.89 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to three Rb1+ and two equivalent Re5+ atoms. In the second N3- site, N3- is bonded in a distorted linear geometry to four Rb1+ and two Re5+ atoms. In the third N3- site, N3- is bonded in a distorted linear geometry to four Rb1+ and two Re5+ atoms. In the fourth N3- site, N3- is bonded in a distorted linear geometry to four Rb1+ and two equivalent Re5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Co(ReSe4)2 by Materials Project

TaReCoSe4TaSe2ReSe2 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one ReSe2 sheet oriented in the (0, 0, 1) direction; one TaReCoSe4 sheet oriented in the (0, 0, 1) direction; and one TaSe2 sheet oriented in the (0, 0, 1) direction. In the ReSe2 sheet, Re3+ is bonded to six Se2- atoms to form distorted edge-sharing ReSe6 pentagonal pyramids. All Re–Se bond lengths are 2.54 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Re3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Re3+ atoms. In the TaReCoSe4 sheet, Ta4+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share corners with six equivalent CoSe6 octahedra, edges with six equivalent TaSe6 pentagonal pyramids, and a faceface with one CoSe6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are three shorter (2.61 Å) and three longer (2.63 Å) Ta–Se bond lengths. Re3+ is bonded to six Se2- atoms to form distorted ReSe6 pentagonal pyramids that share corners with six equivalent CoSe6 octahedra, edges with six equivalent ReSe6 pentagonal pyramids, and a faceface with one CoSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are three shorter (2.52 Å) and three longer (2.59 Å) Re–Se bond lengths. Co2+ is bonded to six Se2- atoms to form CoSe6 octahedra that share corners with six equivalent TaSe6 pentagonal pyramids, corners with six equivalent ReSe6 pentagonal pyramids, edges with six equivalent CoSe6 octahedra, a faceface with one TaSe6 pentagonal pyramid, and a faceface with one ReSe6 pentagonal pyramid. There are three shorter (2.37 Å) and three longer (2.49 Å) Co–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Re3+ and three equivalent Co2+ atoms. In the second Se2- site, Se2- is bonded to three equivalent Ta4+ and three equivalent Co2+ atoms to form distorted edge-sharing SeTa3Co3 pentagonal pyramids. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Ta4+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Re3+ atoms. In the TaSe2 sheet, Ta4+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. All Ta–Se bond lengths are 2.61 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Ta4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re6Pb3C2S2(N2O13)2 by Materials Project

Re6Pb3C2S2(N2O13)2 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. there are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.73–1.78 Å. In the second Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.74 Å) and two longer (1.78 Å) Re–O bond length. There are two inequivalent Pb+3.33+ sites. In the first Pb+3.33+ site, Pb+3.33+ is bonded in a 9-coordinate geometry to two equivalent S2- and seven O2- atoms. There are one shorter (3.11 Å) and one longer (3.18 Å) Pb–S bond lengths. There are a spread of Pb–O bond distances ranging from 2.50–2.90 Å. In the second Pb+3.33+ site, Pb+3.33+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.63 Å) and four longer (2.67 Å) Pb–O bond lengths. C4+ is bonded in a 2-coordinate geometry to two equivalent N1- and one S2- atom. Both C–N bond lengths are 1.30 Å. The C–S bond length is 1.79 Å. N1- is bonded in a single-bond geometry to one C4+ atom. S2- is bonded in a distorted single-bond geometry to two equivalent Pb+3.33+ and one C4+ atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and one Pb+3.33+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and one Pb+3.33+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and two equivalent Pb+3.33+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Re7+ and two equivalent Pb+3.33+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and one Pb+3.33+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Pb+3.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re2PbC(NO5)2 by Materials Project

(Re2PbCNO10)2N2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules and two Re2PbCNO10 clusters. In each Re2PbCNO10 cluster, there are two inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Re–O bond distances ranging from 1.72–1.79 Å. In the second Re6+ site, Re6+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with two equivalent PbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–35°. There are a spread of Re–O bond distances ranging from 1.72–1.80 Å. Pb2+ is bonded to six O2- atoms to form distorted PbO6 octahedra that share corners with two equivalent ReO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.10–2.36 Å. C4+ is bonded in a distorted single-bond geometry to one N1+ and one O2- atom. The C–N bond length is 1.32 Å. The C–O bond length is 1.29 Å. N1+ is bonded in a 1-coordinate geometry to one C4+ atom. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Pb2+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re6+ and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Re6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Re6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pb2+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re6+ and one Pb2+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Pb2+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re6+ and one Pb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaRe2C5N10O13 by Materials Project

CaRe2C5N10O13 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one CaRe2C5N10O13 ribbon oriented in the (0, -1, 1) direction. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one ReO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.19–2.44 Å. There are two inequivalent Re5+ sites. In the first Re5+ site, Re5+ is bonded to four O2- atoms to form ReO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Re–O bond distances ranging from 1.74–1.80 Å. In the second Re5+ site, Re5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.75–1.77 Å. There are five inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a 1-coordinate geometry to two N+0.60- and one O2- atom. There is one shorter (1.37 Å) and one longer (1.38 Å) C–N bond length. The C–O bond length is 1.21 Å. In the second C4+ site, C4+ is bonded in a 1-coordinate geometry to two N+0.60- and one O2- atom. Both C–N bond lengths are 1.38 Å. The C–O bond length is 1.21 Å. In the third C4+ site, C4+ is bonded in a 1-coordinate geometry to two N+0.60- and one O2- atom. There is one shorter (1.37 Å) and one longer (1.38 Å) C–N bond length. The C–O bond length is 1.21 Å. In the fourth C4+ site, C4+ is bonded in a 1-coordinate geometry to two N+0.60- and one O2- atom. Both C–N bond lengths are 1.38 Å. The C–O bond length is 1.21 Å. In the fifth C4+ site, C4+ is bonded in a 1-coordinate geometry to two N+0.60- and one O2- atom. There is one shorter (1.37 Å) and one longer (1.38 Å) C–N bond length. The C–O bond length is 1.21 Å. There are ten inequivalent N+0.60- sites. In the first N+0.60- site, N+0.60- is bonded in a 1-coordinate geometry to one C4+ and one N+0.60- atom. The N–N bond length is 1.33 Å. In the second N+0.60- site, N+0.60- is bonded in a 1-coordinate geometry to one C4+, one N+0.60-, and one O2- atom. The N–O bond length is 3.05 Å. In the third N+0.60- site, N+0.60- is bonded in a 1-coordinate geometry to one C4+, one N+0.60-, and one O2- atom. The N–N bond length is 1.34 Å. The N–O bond length is 2.97 Å. In the fourth N+0.60- site, N+0.60- is bonded in a 1-coordinate geometry to one C4+ and one N+0.60- atom. In the fifth N+0.60- site, N+0.60- is bonded in a 1-coordinate geometry to one C4+, one N+0.60-, and one O2- atom. The N–N bond length is 1.33 Å. The N–O bond length is 2.88 Å. In the sixth N+0.60- site, N+0.60- is bonded in a 1-coordinate geometry to one C4+ and one N+0.60- atom. In the seventh N+0.60- site, N+0.60- is bonded in a 1-coordinate geometry to one C4+ and one N+0.60- atom. The N–N bond length is 1.33 Å. In the eighth N+0.60- site, N+0.60- is bonded in a 1-coordinate geometry to one C4+ and one N+0.60- atom. In the ninth N+0.60- site, N+0.60- is bonded in a 1-coordinate geometry to one C4+ and one N+0.60- atom. The N–N bond length is 1.33 Å. In the tenth N+0.60- site, N+0.60- is bonded in a 1-coordinate geometry to one C4+ and one N+0.60- atom. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one Re5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Re5+ and one N+0.60- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Re5+ and one N+0.60- atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+, one C4+, and one N+0.60- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2Re2O11 by Materials Project

V2Re2O11 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent ReO6 octahedra and a cornercorner with one VO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 15–30°. There are a spread of V–O bond distances ranging from 1.67–1.81 Å. In the second V5+ site, V5+ is bonded to five O2- atoms to form VO5 trigonal bipyramids that share corners with two equivalent ReO6 octahedra, a cornercorner with one VO4 tetrahedra, and corners with two equivalent ReO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–24°. There are a spread of V–O bond distances ranging from 1.88–2.00 Å. There are two inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with two equivalent VO5 trigonal bipyramids. There are a spread of Re–O bond distances ranging from 1.72–1.78 Å. In the second Re6+ site, Re6+ is bonded to six O2- atoms to form distorted ReO6 octahedra that share corners with three equivalent VO4 tetrahedra and corners with two equivalent VO5 trigonal bipyramids. There are a spread of Re–O bond distances ranging from 1.74–2.32 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Re6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Re6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Re6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Re6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Re6+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one V5+ and one Re6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Re6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2023

A Review of Infrasound and Seismic Observations of Sample Return Capsules since the End of the Apollo Era in Anticipation of the OSIRIS-REx Arrival

Advancements in space exploration and sample return technology present a unique opportunity to leverage sample return capsules (SRCs) towards studying atmospheric entry of meteoroids and asteroids. Specifically engineered for the secure transport of valuable extraterrestrial samples from interplanetary space to Earth, SRCs offer unexpected benefits that reach beyond their intended purpose. As SRCs enter the Earth’s atmosphere at hypervelocity, they are analogous to naturally occurring meteoroids and thus, for all intents and purposes, can be considered artificial meteors. Furthermore, SRCs are capable of generating shockwaves upon reaching the lower transitional flow regime, and thus can be detected by strategically positioned geophysical instrumentation. NASA’s OSIRIS-REx (Origins, Spectral Interpretation, Resource Identification, and Security-Regolith Explorer) SRC is one of only a handful of artificial objects to re-enter the Earth’s atmosphere from interplanetary space since the end of the Apollo era and it will provide an unprecedented observational opportunity. This review summarizes past infrasound and seismic observational studies of SRC re-entries since the end of the Apollo era and presents their utility towards the better characterization of meteoroid flight through the atmosphere.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Developing Southeast Asia Solar Resource Data to Support the Clean Energy Transition in the Region

This fact sheet describes the development and release of a high-fidelity solar time series data set for the entire Southeast Asia region, which can be used to drive energy sector investment, support enabling policies to support solar energy market expansion, and inform prospecting, renewable energy auctions, target-setting, grid integration and other high impact decisions, ranging from the micro to macro scale, to accelerate renewable energy deployment throughout SE Asia. This data is available on the enhanced and expanded RE Data Explorer (RE Explorer) platform.

Advanced Energy Partnership for Asia↗
DOE OSTI2022

Case Studies of Residential Façade Upgrades in Four Climate Zones

This paper reports on a project that explored the viability of insulation and window upgrades during siding retrofits in four case studies across the United States. Thousands of homes are re-sided every year, but only a fraction of consumers add insulation and upgrade the windows at the same time, even though a siding replacement is the ideal time to update the thermal performance of building enclosures. To better understand why more siding retrofits do not include insulation and window upgrades, research staff from several organizations collaborated with the U.S. Department of Energy on a multi-faceted research project that included a cost analysis, workforce analysis, market assessment, and contractor assessment. This paper will review four in-field case studies conducted with contractors actively engaged in home re-siding projects that agreed to add rigid insulation and window upgrades as part of their projects. Findings from the case studies will be presented including contractor perspectives, cost, and technical approaches on projects, located in multiple climate zones including Bellingham WA, Jackson MS, Kalamazoo MI, and Phoenix AZ. All projects involved adding continuous rigid insulation on the exterior walls and installation of new cladding. Cladding types varied from wood and metal to fiber cement, vinyl, and traditional stucco. All homes also received a window upgrade, although upgrades varied depending on the original condition of the windows and climate; upgrades included triple-pane windows, low-e storm windows, and exterior shading. Key findings including technical approaches, opportunities, barriers, and project cost will be presented.

re-siding, insulation, rigid insulation, exterior ↗
DOE OSTI2023

Accelerating Nature: Induced Atomic Order in Equiatomic FeNi

Abstract The production of locally atomically ordered FeNi (known by its meteoric mineral name, tetrataenite) is confirmed in bulk samples by simultaneous conversion X‐ray and backscattered γ‐ray 57 Fe Mössbauer spectroscopy. Up to 22 volume percent of the tetragonal tetrataenite phase is quantified in samples thermally treated under simultaneous magnetic‐ and stress‐field conditions for a period of 6 weeks, with the remainder identified as the cubic FeNi alloy. In contrast, all precursor samples consist only of the cubic FeNi alloy. Data from the processed alloys are validated using Mössbauer parameters derived from natural meteoritic tetrataenite. The meteoritic tetrataenite exhibits a substantially higher degree of atomic order than do the processed samples, consistent with their low uniaxial magnetocrystalline anisotropy energy of ≈1 kJ·m −3 . These results suggest that targeted refinements to the processing conditions of FeNi will foster greater atomic order and increased magnetocrystalline anisotropy, leading to an enhanced magnetic energy product. These outcomes also suggest that deductions concerning paleomagnetic conditions of the solar system, as derived from meteoritic data, may warrant re‐examination and re‐evaluation. Additionally, this work strengthens the argument that tetrataenite may indeed become a member of the advanced permanent magnet portfolio, helping to meet rapidly escalating green energy imperatives.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Effects of surface species and homogeneous reactions on rates and selectivity in ethane oxidation on oxide catalysts

Selective alkane oxidations on metal oxide catalysts involve complex mechanisms with multiple reactions in series and parallel, different types of reduced and oxidized surface species, and potential contributions from gas-phase reactions. We report kinetics and thermodynamics of elementary steps involved in C 2 H 6 -O 2 reactions on SiO 2 -supported small vanadium oxide domains are determined using density functional theory. These surface reactions together with gas-phase mechanisms are incorporated in kinetic simulations to determine how surface and gaseous reactions interact and contribute to rates and selectivity. The results show that gas-phase reactions within pore volumes in contact with the catalyst contribute significantly to C 2 H 6 activation rates, even at conditions where gas-phase reactions in empty volumes without catalyst are negligible. The majority of C 2 H 6 activations occur on the surface, via H abstraction by vanadium oxo species present at terminal lattice oxygens. The gas-phase activations via H-abstraction by OH radicals also exhibit significant contributions. The reduced centers formed by reactions at vanadium oxo species are re-oxidized rapidly and, therefore, are present in very small concentrations at reaction conditions. The re-oxidation steps lead to the formation of HO 2 radicals and surface peroxo species that are also rapidly consumed and are present in small concentrations. The peroxo species preferentially convert C 2 H 4 to its epoxide product and influence selectivity even at low concentrations. The gas-phase reactions decrease the concentrations of peroxo species and improve selectivity slightly. The effects of reaction conditions and catalyst site density provide further insights into how factors beyond conversions at lattice oxygens influence rates and selectivity in alkane oxidation reactions of significant industrial importance.

42 ENGINEERING↗
DOE OSTI2025

Foaming prediction in pure liquids from dimensionless numbers inspired by the theory of fluid behavior for drops

Foaming prediction is critical for selecting materials and designing processes in industries such as bioprocessing and gas processing. Existing models lack the generality needed for a wide range of materials and overlook the foaming behavior in pure liquids. Here, this work presents a novel method for predicting foaming in pure liquids based on their density, surface tension, and viscosity, using Reynolds ( Re ) and Ohnesorge ( Oh ) numbers. A foaming prediction map, leveraging the theory of fluid drop behavior, was developed by plotting these numbers. This map delineates distinct non-foaming and foaming regions, functioning as a binary classifier for foaming predictions. The map was fitted and validated through shake test experiments on 46 liquids, demonstrating reliable predictions, except for a specific region characterized by small Oh and large Re numbers. This region corresponded to relatively low foam stability and high turbulence, making foaming predictions challenging for liquids in this category.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Photophysical and Time‐resolved Infrared Properties of Long‐Lived Rhenium(I) 4,5‐Diazafluorene Tricarbonyl Chromophores

This report investigates the synthesis, structural characterization, fundamental molecular photophysics, electrochemistry, UV-Vis spectroelectrochemistry, and time-resolved infrared spectroscopic properties of eight [fac-Re(dafR)(CO) 3 L] 0/+ complexes, where R=ethyl [(dedaf); 1, 3, 5, 7] or H [(dafH); 2, 4, 6, 8] and L=Cl− (1, 2), imidazole [(Im); 3, 4], 4-ethylpyridine [(4-Etpy); 5, 6], or pyridine [(py); 7, 8]. Universally, 1–8 yield higher energy photoluminescence (PL) emission bands and higher PL quantum yields (up to 53 %) than the classic 2,2’-bipyridine (bpy) and 1,10-phenanthroline (phen) ligated Re(I) tricarbonyl complexes. The excited state lifetimes of 1–8 lie between those corresponding to the bpy and phen derivatives, ranging from 120 and 1300 ns at room temperature. Combinations of reductive UV-Vis spectroelectrochemistry, transient absorption spectroscopy, and time-resolved infrared spectroscopy consistently assigned the lowest excited states in 1–8 being of metal-to-ligand charge transfer (MLCT) character. These new ReI MLCT chromophores follow classic energy gap law behavior and possess the characteristics necessary for serving as valuable photosensitizers suitable to energize excited state electron and energy transfer photochemistry.

Charge transfer↗
DOE OSTI2021

Connectivity‐based parcellation of normal and anatomically distorted human cerebral cortex

Abstract For over a century, neuroscientists have been working toward parcellating the human cortex into distinct neurobiological regions. Modern technologies offer many parcellation methods for healthy cortices acquired through magnetic resonance imaging. However, these methods are suboptimal for personalized neurosurgical application given that pathology and resection distort the cerebrum. We sought to overcome this problem by developing a novel connectivity‐based parcellation approach that can be applied at the single‐subject level. Utilizing normative diffusion data, we first developed a machine‐learning (ML) classifier to learn the typical structural connectivity patterns of healthy subjects. Specifically, the Glasser HCP atlas was utilized as a prior to calculate the streamline connectivity between each voxel and each parcel of the atlas. Using the resultant feature vector, we determined the parcel identity of each voxel in neurosurgical patients ( n = 40) and thereby iteratively adjusted the prior. This approach enabled us to create patient‐specific maps independent of brain shape and pathological distortion. The supervised ML classifier re‐parcellated an average of 2.65% of cortical voxels across a healthy dataset ( n = 178) and an average of 5.5% in neurosurgical patients. Our patient dataset consisted of subjects with supratentorial infiltrating gliomas operated on by the senior author who then assessed the validity and practical utility of the re‐parcellated diffusion data. We demonstrate a rapid and effective ML parcellation approach to parcellation of the human cortex during anatomical distortion. Our approach overcomes limitations of indiscriminately applying atlas‐based registration from healthy subjects by employing a voxel‐wise connectivity approach based on individual data.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Crystal Orientation Independent Strong TERS Response in Anisotropic ReS2 on Gold

Rhenium disulfide (ReS2) crystallizes in a distorted 1T' lattice with triclinic symmetry arising from Re–Re dimerization, which produces in-plane anisotropic properties and a dense set of Raman-active modes with mixed atomic displacements. Unlike far-field Raman spectroscopy, which shows strong polarization and orientation dependence, tip-enhanced Raman spectroscopy (TERS) probes out-of-plane Raman tensor components. Here we use 785 nm (1.58 eV) gap-mode TERS to investigate monolayer to four-layer thick ReS2 crystals.. TERS maps and averaged spectra reveal that all modes remain invariant under 90° rotation of the crystal, and the only thickness-dependent feature is the emergence of the multilayer breathing mode. These results demonstrate that TERS yields a crystal-orientation-independent Raman response in ReS2 and provides direct access to Raman tensor components that are not easily accessible in conventional far-field measurements.

Valencia Acuna, Pavel A.↗
DOE OSTI2021

Thermally-Driven Changes to Porosity in TATB-Based High Explosives

Ultra-small- and small-angle neutron scattering techniques were employed to quantify thermally driven changes to the microstructure of the TATB-based composite high explosive, PBX 9502. Samples of PBX 9502 were studied in-situ at temperatures ranging from 25 to 220 °C and after re-equilibration at ambient temperature. Significant changes to the void size and morphology within the PBX 9502 microstructure were observed upon heating and are consistent with the known increase in the shock sensitivity of thermally-treated PBX 9502. More extensive microstructural changes were found after the thermally treated samples were re-equilibrated at ambient temperature. Utilizing a model of ramified porosity, the size and the volume and surface dimensions of voids in the PBX 9502 microstructure were quantified as a function of temperature. The temperature dependence of the void radius of gyration is well correlated with the known increase in the shock sensitivity of PBX 9502 with increasing temperature, providing a microstructural origin for the increased shock sensitivity of PBX 9502 at elevated temperatures.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗