Molecular dynamics simulation of PVT properties of geological fluids and a general equation of state of nonpolar and weakly polar gases up to 2,000 K and 20,000 bar
The PVT properties of CH[sub 4] from 30-360 cm[sup 3] mol and roughly from 273-2,000 K and from 100-20,000 bar have been simulated by molecular dynamics using Lennard-Jones potentials. The simulated results compare with data within 1.5% in volume. Using these simulated values and experimental PVT da...
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| Veröffentlicht in: | Geochimica et cosmochimica acta 1992-10, Vol.56:10 |
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| container_title | Geochimica et cosmochimica acta |
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| creator | Zhenhao Duan Moeller, N. Weare, J.H. |
| description | The PVT properties of CH[sub 4] from 30-360 cm[sup 3] mol and roughly from 273-2,000 K and from 100-20,000 bar have been simulated by molecular dynamics using Lennard-Jones potentials. The simulated results compare with data within 1.5% in volume. Using these simulated values and experimental PVT data, an equation of state (EOS) was developed. Because of the choice of potential, a simple scaling generalizes the EOS to predict the supercritical PVT properties of CO[sub 2], N[sub 2], CO, H[sub 2], O[sub 2], and Cl[sub 2] within an average error of about 1.5%. |
| doi_str_mv | 10.1016/0016-7037(92)90175-I |
| format | Article |
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| identifier | ISSN: 0016-7037 |
| ispartof | Geochimica et cosmochimica acta, 1992-10, Vol.56:10 |
| issn | 0016-7037 1872-9533 |
| language | eng |
| recordid | cdi_osti_scitechconnect_7135404 |
| source | Elsevier ScienceDirect Journals |
| subjects | 580000 - Geosciences ALKANES CARBON COMPOUNDS CARBON DIOXIDE CARBON MONOXIDE CARBON OXIDES CHALCOGENIDES CHLORINE COMPUTERIZED SIMULATION CRITICAL PRESSURE CRITICAL TEMPERATURE ELEMENTS EQUATIONS EQUATIONS OF STATE GEOSCIENCES HALOGENS HYDROCARBONS HYDROGEN METHANE NITROGEN NONMETALS ORGANIC COMPOUNDS OXIDES OXYGEN OXYGEN COMPOUNDS PHYSICAL PROPERTIES PRESSURE EFFECTS SIMULATION SUPERCRITICAL STATE TEMPERATURE EFFECTS THERMODYNAMIC PROPERTIES TRANSITION TEMPERATURE |
| title | Molecular dynamics simulation of PVT properties of geological fluids and a general equation of state of nonpolar and weakly polar gases up to 2,000 K and 20,000 bar |
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