Some geological implications of equilibrium between graphite and a C-H-O gas phase at high temperatures and pressures
Geological implications of equilibrium between graphite and C-H-O gas phase at high pressures and temperatures
GEOLOGY↗
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Some geological implications of equilibrium between graphite and a C-H-O gas phase at high temperatures and pressures.
Graphite and C-H-O gas phase equilibrium at high temperatures and pressures in implication of Earth ocean and atmosphere development
GRAPHITE↗
Approximate thermochemical tables for some C-H and C-H-O species
Approximate thermochemical tables are presented for some C-H and C-H-O species and for some ionized species, supplementing the JANAF Thermochemical Tables for application to finite-chemical-kinetics calculations. The approximate tables were prepared by interpolation and extrapolation of limited available data, especially by interpolations over chemical families of species. Original estimations have been smoothed by use of a modification for the CDC-6600 computer of the Lewis Research Center PACl Program which was originally prepared for the IBM-7094 computer Summary graphs for various families show reasonably consistent curvefit values, anchored by properties of existing species in the JANAF tables.
Bahn, G. S.↗
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↗
Study of the gas contents of rocks: An approach to the evolution of atmospheres on the earth and planets
A high vacuum system was built for extracting volatiles from rocks either by heating or crushing, and preliminary analyses of the volatiles were made for selected terrestrial basalts and granites. The apparatus and experimental procedures are described, and the major problems associated with water measurement and choice of argon to replace neon as the internal standard are discussed. Preliminary analyses of granites and basalts indicate the following: All analyses lie in the H2O-CO2-CO triangle on a C-H-O ternary diagram. The compositions of the volatiles plot in distinct, but overlapping, areas of the C-H-O diagram. Pre-Cambrian granites have a higher volatile content than younger granites. Continental basalts have a higher volatile content than oceanic basalts.
Barker, C.↗
Thermodynamic Equilibrium in the Origin of Organic Matter
Theoretical and experimental support is presented for the hypothesis that organic compounds occurring in carbonaceous chondrites may have formed under equilibrium or near equilibrium conditions. The equilibrium distributions of organic compounds at temperature between 300 and 1000 K and pressures of 10(exp 16) to 50 atmospheres for the C-H-O system have been computed. At high temperatures and low pressures aromatic compounds may form even in the presence of excess hydrogen. Equilibrium concentrations of numerous compounds possible at 1000 K when N, S, and C1 are added to the system have also been determined. A limited equilibrium method is employed in which those few compounds which form with most difficulty are excluded from the computations. This approach is shown to be useful in the interpretation of certain experimental data. In preliminary experiments it has been found that gases, converted to the plasma state by high energy radio frequency discharge, yield product mixtures which are in qualitative agreement with those predicted.
CHEMICAL EQUILIBRIUM↗
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↗
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↗
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↗
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↗
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↗
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↗
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↗
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↗
Materials Data on H4C2O by Materials Project
CH3CHO crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of seven dimethyl ether molecules.
36 MATERIALS SCIENCE↗
Materials Data on H2CO by Materials Project
CH2O crystallizes in the orthorhombic C222_1 space group. The structure is one-dimensional and consists of two CH2O ribbons oriented in the (0, 0, 1) direction. there are two 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 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. 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 C2+ atoms.
36 MATERIALS SCIENCE↗
Materials Data on H2CO2 by Materials Project
CH2O2 is beta-like structured and 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 water-like geometry to one C2+ and one H1+ atom.
36 MATERIALS SCIENCE↗