Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “C-H-O”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Nanopore Confinement of C-H-O Mixed-Volatile Fluids Relevant to Subsurface Energy Systems

The overarching goal of OU’s contribution to the project was to use novel computational approaches to quantify the effect of variable nanopore features (pore size, volume, topology, and chemistry) and the presence of water or salt solutions on the sorption and transport of carbon-bearing fluids. To achieve this goal OU collaborators tested test two related hypotheses: • The transport of water and aqueous electrolytes in nanopores is controlled by pore size, pore wall composition, and the type of salt – structure-maker (e.g., CaCl 2 ) versus structure-breaker (e.g., NaCl) that affect the hydrogen-bonding network. • The structure, solubility, and transport of carbon-bearing molecules in water or aqueous electrolyte-filled nanopores are controlled by the substrate type including degree of hydration, and pore features, and regulated by the hydration structure of the guest molecules.

58 GEOSCIENCES↗
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 H2CO by Materials Project

CH2O crystallizes in the trigonal R3c space group. The structure is zero-dimensional and consists of six 1,3,5-trioxane molecules. C2+ is bonded to two H and two equivalent O2- atoms to form corner-sharing CH2O2 tetrahedra. There is one shorter (1.09 Å) and one longer (1.11 Å) C–H bond length. Both C–O bond lengths are 1.43 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C2+ atom. In the second H site, H is bonded in a single-bond geometry to one C2+ atom. O2- is bonded in a water-like geometry to two equivalent C2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H4C7O by Materials Project

(CH)2C5H2O crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two 2,3-dimethyl-5,6-bis(methylene)-1,4-benzoquinone molecules and eight methane molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H8C3O2 by Materials Project

C3H8O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four dimethoxymethane molecules. there are three inequivalent C+1.33- sites. In the first C+1.33- site, C+1.33- is bonded to three H1+ and one O2- atom to form corner-sharing CH3O tetrahedra. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.43 Å. In the second C+1.33- site, C+1.33- is bonded to two H1+ and two O2- atoms to form corner-sharing CH2O2 tetrahedra. There is one shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. Both C–O bond lengths are 1.42 Å. In the third C+1.33- site, C+1.33- is bonded to three H1+ and one O2- atom to form corner-sharing CH3O tetrahedra. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.43 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two C+1.33- atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two C+1.33- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H2CO by Materials Project

CH2O crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of four 1,3,5,7,9-pentaoxecane molecules. there are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded to two equivalent H and two equivalent O2- atoms to form corner-sharing CH2O2 tetrahedra. Both C–H bond lengths are 1.10 Å. Both C–O bond lengths are 1.42 Å. In the second C2+ site, C2+ is bonded to two H and two O2- atoms to form corner-sharing CH2O2 tetrahedra. Both C–H bond lengths are 1.10 Å. There is one shorter (1.41 Å) and one longer (1.43 Å) C–O bond length. In the third C2+ site, C2+ is bonded to two H and two O2- atoms to form corner-sharing CH2O2 tetrahedra. Both C–H bond lengths are 1.10 Å. There is one shorter (1.42 Å) and one longer (1.43 Å) C–O bond length. There are five inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C2+ atom. In the second H site, H is bonded in a single-bond geometry to one C2+ atom. In the third H site, H is bonded in a single-bond geometry to one C2+ atom. In the fourth H site, H is bonded in a single-bond geometry to one C2+ atom. In the fifth H site, H is bonded in a single-bond geometry to one C2+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent C2+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two C2+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two C2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H2CO2 by Materials Project

CH2O2 crystallizes in the orthorhombic Pna2_1 space group. The structure is one-dimensional and consists of two CH2O2 ribbons oriented in the (-1, 1, 0) direction. C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.54 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 C2+ and one H1+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one C2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H2C3O4 by Materials Project

C3H2O4 crystallizes in the tetragonal P4_1 space group. The structure is zero-dimensional and consists of four 1,3-dioxolane-4,5-dione molecules. there are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a tetrahedral geometry to two equivalent H1+ and two equivalent O2- atoms. Both C–H bond lengths are 1.10 Å. Both C–O bond lengths are 1.44 Å. In the second C2+ site, C2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.21 Å) and one longer (1.35 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one C2+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two C2+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H2CO3 by Materials Project

H2CO3 crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of two H2CO3 ribbons oriented in the (0, 0, 1) direction. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.31 Å) C–O bond length. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one C4+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one C4+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H2CO by Materials Project

CH2O crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of two C ribbons oriented in the (1, 0, 0) direction and two H2O sheets oriented in the (0, 0, 1) direction. In each C ribbon, C2+ is bonded in a linear geometry to two equivalent C2+ atoms. Both C–C bond lengths are 1.29 Å. In each H2O sheet, there are two inequivalent H sites. In the first H site, H is bonded in a distorted bent 150 degrees geometry to two equivalent O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the second H site, H is bonded in a distorted single-bond geometry to two equivalent O2- atoms. There is one shorter (1.00 Å) and one longer (1.87 Å) H–O bond length. O2- is bonded in a distorted water-like geometry to four H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H2CO2 by Materials Project

CH2O2 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four methanediol molecules. C2+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.32 Å) and one longer (1.35 Å) C–O bond length. 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 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one C2+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C2+ 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 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 H22C10O3 by Materials Project

(CH2)6(CH)6(CH3)2(CH2O)4(CHO)2(H2)5 crystallizes in the orthorhombic Fdd2 space group. The structure is zero-dimensional and consists of forty-eight hydrogen molecules, forty-eight methane molecules, forty-eight methane molecules, sixteen methane molecules, thirty-two methanol molecules, and sixteen methanol molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H22C10O3 by Materials Project

CH(CH2)4(CH3)3(CHO)2H2O crystallizes in the orthorhombic Fdd2 space group. The structure is zero-dimensional and consists of sixteen methane molecules, sixty-four methane molecules, forty-eight methane molecules, thirty-two methanol molecules, and sixteen water molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H4C6O by Materials Project

(CH)4C2O crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of four dimethyl ether molecules and sixteen methane molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H4C5O2 by Materials Project

C5H4O2 is alpha Np-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two methyl methacrylate molecules. there are five inequivalent C sites. In the first C site, C is bonded in a distorted single-bond geometry to one C and one H1+ atom. The C–C bond length is 1.40 Å. The C–H bond length is 1.09 Å. In the second C site, C is bonded in a distorted single-bond geometry to one C and one H1+ atom. The C–C bond length is 1.40 Å. The C–H bond length is 1.09 Å. In the third C site, C is bonded in a distorted bent 120 degrees geometry to one C and two O2- atoms. The C–C bond length is 1.49 Å. There is one shorter (1.23 Å) and one longer (1.36 Å) C–O bond length. In the fourth C site, C is bonded in a trigonal planar geometry to three C atoms. In the fifth C site, C is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two C atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H4C2O by Materials Project

CH3CHO crystallizes in the tetragonal I4_1/a space group. The structure is one-dimensional and consists of sixteen methane molecules and four CHO ribbons oriented in the (0, 0, 1) direction. In each CHO ribbon, C1- is bonded in a distorted trigonal non-coplanar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.42 Å) and one longer (1.46 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one C1- atom. O2- is bonded in a bent 120 degrees geometry to two equivalent C1- atoms.

36 MATERIALS SCIENCE↗