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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 1,009 records · Page 56
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Rare isotope-containing diamond colour centres for fundamental symmetry tests

Detecting a non-zero electric dipole moment in a particle would unambiguously signify physics beyond the Standard Model. A potential pathway towards this is the detection of a nuclear Schiff moment, the magnitude of which is enhanced by the presence of nuclear octupole deformation. However, due to the low production rate of isotopes featuring such ‘pear-shaped’ nuclei, capturing, detecting and manipulating them efficiently is a crucial prerequisite. Incorporating them into synthetic diamond optical crystals can produce defects with defined, molecule-like structures and isolated electronic states within the diamond band gap, increasing capture efficiency, enabling repeated probing of even a single atom and producing narrow optical linewidths. In this study, we used density functional theory to investigate the formation, structure and electronic properties of crystal defects in diamond containing 229 ⁢Pa, a rare isotope that is predicted to have an exceptionally strong nuclear octupole deformation. In addition, we identified and studied stable lanthanide-containing defects with similar electronic structures as non-radioactive proxies to aid in experimental methods. Our findings hold promise for the existence of such defects and can contribute to the development of a quantum information processing-inspired toolbox of techniques for studying rare isotopes.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2020

Materials Data on P4S3 by Materials Project

P4S3 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight tetraphosphorus trisulfide molecules. there are three inequivalent P+1.50+ sites. In the first P+1.50+ site, P+1.50+ is bonded in a single-bond geometry to one S2- atom. The P–S bond length is 2.10 Å. In the second P+1.50+ site, P+1.50+ is bonded in a single-bond geometry to one S2- atom. The P–S bond length is 2.10 Å. In the third P+1.50+ site, P+1.50+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. All P–S bond lengths are 2.12 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two P+1.50+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two P+1.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P4S3 by Materials Project

P4S3 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four tetraphosphorus trisulfide molecules. there are three inequivalent P+1.50+ sites. In the first P+1.50+ site, P+1.50+ is bonded in a single-bond geometry to one S2- atom. The P–S bond length is 2.10 Å. In the second P+1.50+ site, P+1.50+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. All P–S bond lengths are 2.12 Å. In the third P+1.50+ site, P+1.50+ is bonded in a single-bond geometry to one S2- atom. The P–S bond length is 2.10 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two P+1.50+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two P+1.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H(CO)2 by Materials Project

H(CO)2 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of four methanol with formaldehyde molecules. there are two inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.29 Å. In the second C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.25 Å. H1- is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.43 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one C+2.50+ and one H1- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C+2.50+ and one H1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on As4S3 by Materials Project

As4S3 is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four tetraarsenic trisulfide molecules. there are three inequivalent As+1.50+ sites. In the first As+1.50+ site, As+1.50+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.24 Å. In the second As+1.50+ site, As+1.50+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.23 Å. In the third As+1.50+ site, As+1.50+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. All As–S bond lengths are 2.27 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two As+1.50+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two As+1.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CSNO2F3 by Materials Project

CF3SO2N crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve formyl fluoride molecules and twelve NS(O)F2 clusters. In four of the NS(O)F2 clusters, N5+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.50 Å. S2- is bonded in a tetrahedral geometry to one N5+, one O2-, and two F1- atoms. The S–O bond length is 1.41 Å. Both S–F bond lengths are 1.57 Å. O2- is bonded in a single-bond geometry to one S2- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In eight of the NS(O)F2 clusters, N5+ is bonded in a distorted single-bond geometry to one S2- atom. The N–S bond length is 1.50 Å. S2- is bonded in a tetrahedral geometry to one N5+, one O2-, and two F1- atoms. The S–O bond length is 1.41 Å. There is one shorter (1.57 Å) and one longer (1.58 Å) S–F bond length. O2- is bonded in a single-bond geometry to one S2- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SINOF2 by Materials Project

NS(O)F2I is Iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight hydriodic acid molecules and eight NS(O)F2 clusters. In four of the NS(O)F2 clusters, N1+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.50 Å. S2- is bonded in a tetrahedral geometry to one N1+, one O2-, and two F1- atoms. The S–O bond length is 1.42 Å. There is one shorter (1.59 Å) and one longer (1.60 Å) S–F bond length. O2- is bonded in a single-bond geometry to one S2- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In four of the NS(O)F2 clusters, N1+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.50 Å. S2- is bonded in a tetrahedral geometry to one N1+, one O2-, and two F1- atoms. The S–O bond length is 1.42 Å. There is one shorter (1.58 Å) and one longer (1.59 Å) S–F bond length. O2- is bonded in a single-bond geometry to one S2- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on C3O2 by Materials Project

C3O2 is Cyanogen Chloride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight hydroxypropinol molecules. there are three inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a single-bond geometry to one C+1.33+ and one O2- atom. The C–C bond length is 1.28 Å. The C–O bond length is 1.18 Å. In the second C+1.33+ site, C+1.33+ is bonded in a single-bond geometry to one C+1.33+ and one O2- atom. The C–C bond length is 1.28 Å. The C–O bond length is 1.18 Å. In the third C+1.33+ site, C+1.33+ is bonded in a linear geometry to two C+1.33+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P4Se3 by Materials Project

P4Se3 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of sixteen tetraphosphorous triselenide molecules. there are two inequivalent P+1.50+ sites. In the first P+1.50+ site, P+1.50+ is bonded in a single-bond geometry to one Se2- atom. The P–Se bond length is 2.26 Å. In the second P+1.50+ site, P+1.50+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.27 Å) and one longer (2.28 Å) P–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a water-like geometry to two P+1.50+ atoms. The Se–P bond length is 2.26 Å. In the second Se2- site, Se2- is bonded in a water-like geometry to two P+1.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H(CO)2 by Materials Project

H(CO)2 crystallizes in the monoclinic Pm space group. The structure is zero-dimensional and consists of eight methanol with formaldehyde molecules. there are two inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.28 Å. In the second C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.25 Å. H1- is bonded in a linear geometry to two O2- atoms. There is one shorter (1.12 Å) and one longer (1.35 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one C+2.50+ and one H1- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C+2.50+ and one H1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H(CO)2 by Materials Project

H(CO)2 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of four methanol with formaldehyde molecules. there are two inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.29 Å. In the second C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.25 Å. H1- is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.43 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one C+2.50+ and one H1- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C+2.50+ and one H1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on C6S3(N3Cl)2 by Materials Project

CNS(CN)2CNSNCC(Cl2)NS crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 1,2,4-thiadiazole molecules; four hydrogen cyanide molecules; four CNS clusters; and four NCC(Cl2)NS clusters. In each CNS cluster, C4+ is bonded in a distorted single-bond geometry to one S2- atom. The C–S bond length is 1.63 Å. N+2.67- is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.53 Å. S2- is bonded in a 2-coordinate geometry to one C4+ and one N+2.67- atom. In each NCC(Cl2)NS cluster, there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to one N+2.67- and one Cl1- atom. The C–N bond length is 1.29 Å. The C–Cl bond length is 1.74 Å. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to one N+2.67- and one Cl1- atom. The C–N bond length is 1.30 Å. The C–Cl bond length is 1.78 Å. There are two inequivalent N+2.67- sites. In the first N+2.67- site, N+2.67- is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.63 Å. In the second N+2.67- site, N+2.67- is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.64 Å. S2- is bonded in a distorted water-like geometry to two N+2.67- atoms. There are two 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 C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeB18H32(C4S)2 by Materials Project

FeB10(C2H7)2(BH)6(BC2H6S)2 crystallizes in the orthorhombic P2_12_12 space group. The structure is zero-dimensional and consists of twelve boranediylradical molecules, four BC2H6S clusters, and two FeB10(C2H7)2 clusters. In each BC2H6S cluster, B+0.33+ is bonded in a single-bond geometry to one S2- atom. The B–S bond length is 1.94 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a trigonal non-coplanar geometry to three H+0.88+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.81 Å. In the second C4- site, C4- is bonded in a trigonal non-coplanar geometry to three H+0.88+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.81 Å. There are six inequivalent H+0.88+ sites. In the first H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. In the second H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. In the third H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. In the fourth H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. In the fifth H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. In the sixth H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. S2- is bonded in a trigonal non-coplanar geometry to one B+0.33+ and two C4- atoms. In each FeB10(C2H7)2 cluster, Fe2+ is bonded in a 4-coordinate geometry to four C4- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) Fe–C bond lengths. There are five inequivalent B+0.33+ sites. In the first B+0.33+ site, B+0.33+ is bonded in a distorted trigonal planar geometry to two C4- and one H+0.88+ atom. Both B–C bond lengths are 1.73 Å. The B–H bond length is 1.19 Å. In the second B+0.33+ site, B+0.33+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.88+ atom. The B–C bond length is 1.71 Å. The B–H bond length is 1.19 Å. In the third B+0.33+ site, B+0.33+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.88+ atom. The B–C bond length is 1.70 Å. The B–H bond length is 1.20 Å. In the fourth B+0.33+ site, B+0.33+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.88+ atom. The B–C bond length is 1.71 Å. The B–H bond length is 1.20 Å. In the fifth B+0.33+ site, B+0.33+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.88+ atom. The B–C bond length is 1.69 Å. The B–H bond length is 1.20 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 1-coordinate geometry to one Fe2+, three B+0.33+, one C4-, and one H+0.88+ atom. The C–C bond length is 1.61 Å. The C–H bond length is 1.09 Å. In the second C4- site, C4- is bonded in a 1-coordinate geometry to one Fe2+, three B+0.33+, one C4-, and one H+0.88+ atom. The C–H bond length is 1.09 Å. There are six inequivalent H+0.88+ sites. In the first H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one B+0.33+ atom. In the second H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one B+0.33+ atom. In the third H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. In the fourth H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one B+0.33+ atom. In the fifth H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. In the sixth H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one B+0.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on As4Se3 by Materials Project

As4Se3 is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four 3,5,7-triselena-1,2,4,6-tetrarsatricyclo[2.2.1.0^{2,6}]heptane molecules. there are three inequivalent As+1.50+ sites. In the first As+1.50+ site, As+1.50+ is bonded in a single-bond geometry to one Se2- atom. The As–Se bond length is 2.38 Å. In the second As+1.50+ site, As+1.50+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. All As–Se bond lengths are 2.41 Å. In the third As+1.50+ site, As+1.50+ is bonded in a single-bond geometry to one Se2- atom. The As–Se bond length is 2.38 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a water-like geometry to two As+1.50+ atoms. In the second Se2- site, Se2- is bonded in a water-like geometry to two As+1.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Application of transport-based metric for continuous interpolation between cryo-EM density maps

Cryogenic electron microscopy (cryo-EM) has become widely used for the past few years in structural biology, to collect single images of macromolecules "frozen in time". As this technique facilitates the identification of multiple conformational states adopted by the same molecule, a direct product of it is a set of 3D volumes, also called EM maps. To gain more insights on the possible mechanisms that govern transitions between different states, and hence the mode of action of a molecule, we recently introduced a bioinformatic tool that interpolates and generates morphing trajectories joining two given EM maps. This tool is based on recent advances made in optimal transport, that allow efficient evaluation of Wasserstein barycenters of 3D shapes. As the overall performance of the method depends on various key parameters, including the sensitivity of the regularization parameter, we performed various numerical experiments to demonstrate how MorphOT can be applied in different contexts and settings. Finally, we discuss current limitations and further potential connections between other optimal transport theories and the conformational heterogeneity problem inherent with cryo-EM data.

3D shapes↗
DOE OSTI2021

A Heteromeric Carboxylic Acid Based Single-Crystalline Crosslinked Organic Framework

The development of large pore single-crystalline covalently linked organic frameworks is critical in revealing the detailed structure-property relationship with substrates. One emergent approach is to photo-crosslink hydrogen-bonded molecular crystals. Introducing complementary hydrogen-bonded carboxylic acid building blocks is promising to construct large pore networks, but these molecules often form interpenetrated networks or non-porous solids. In this report we introduced heteromeric carboxylic acid dimers to construct a non-interpenetrated molecular crystal. Crosslinking this crystal precursor with dithiols afforded a large pore single-crystalline hydrogen-bonded crosslinked organic framework H C OF-101. X-ray diffraction analysis revealed H C OF-101 as an interlayer connected hexagonal network, which possesses flexible linkages and large porous channels to host a hydrazone photoswitch. Multicycle Z/E-isomerization of the hydrazone took place reversibly within H C OF-101, showcasing the potential use of H C OF-101 for optical information storage.

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

Nanoscale Editing of Multi and Single Layer Tungsten Disulfide via Gas‐Assisted Focused Electron Beam Induced Etching for Device Prototyping

Focused electron beam induced etching (FEBIE) with XeF 2 (xenon difluoride) precursor is conducted on multi-layer exfoliated WS 2 (tungsten disulfide) and monolayer WS 2 grown by chemical vapor deposition (CVD). The films are characterized by atomic force microscopy (AFM) and Raman and photoluminescence (PL) spectroscopy post-etching. The etch rates/efficiencies are reported as a function of electron beam energy, current, dwell time, and XeF 2 pressure. Bulk film Raman spectra are unchanged post-FEBIE, indicating minimal subsurface damage. Monolayer WS 2 shows a decrease in Raman and PL intensity post-FEBIE, with a dose-to-clear of ≈2 nC µm −2 . The study reveals regimes affected by the various mass transport contributions such as refresh time and the ratio of electrons/XeF 2 . Spontaneous etching was discovered during FEBIE of large patterned areas due to the long frame/refresh times. Density functional theory and ab initio molecular dynamics simulations compares desorption of SF x and WF x molecules from pristine WS 2 basal planes and pore edges, revealing the spontaneous etching is consistent with etching of partially etched monolayers during each frame. Single-line etching width of 21 nm, and patterning flakes into 100 nm wide channels are demonstrated. In conclusion, this work demonstrates the possibility of editing WS 2 flakes into electronic devices of arbitrary dimensions for semiconductor applications.

2D materials↗
DOE OSTI2022

Comprehensive single-shot biophysical cytometry using simultaneous quantitative phase imaging and Brillouin spectroscopy

Abstract Single-cell analysis, or cytometry, is a ubiquitous tool in the biomedical sciences. Whereas most cytometers use fluorescent probes to ascertain the presence or absence of targeted molecules, biophysical parameters such as the cell density, refractive index, and viscosity are difficult to obtain. In this work, we combine two complementary techniques—quantitative phase imaging and Brillouin spectroscopy—into a label-free image cytometry platform capable of measuring more than a dozen biophysical properties of individual cells simultaneously. Using a geometric simplification linked to freshly plated cells, we can acquire the cellular diameter, volume, refractive index, mass density, non-aqueous mass, fluid volume, dry volume, the fractional water content of cells, both by mass and by volume, the Brillouin shift, Brillouin linewidth, longitudinal modulus, longitudinal viscosity, the loss modulus, and the loss tangent, all from a single acquisition, and with no assumptions of underlying parameters. Our methods are validated across three cell populations, including a control population of CHO-K1 cells, cells exposed to tubulin-disrupting nocodazole, and cells under hypoosmotic shock. Our system will unlock new avenues of research in biophysics, cell biology, and medicine.

Steelman, Zachary A.↗