Physics
Scientific paper
Nov 1991
adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1991gecoa..55.3191b&link_type=abstract
Geochimica et Cosmochimica Acta, vol. 55, Issue 11, pp.3191-3208
Physics
22
Scientific paper
The method of molecular dynamics (MD) has been used to simulate the pressure-volume-temperature (PVT) properties of CO 2 , CH 4 , CO, O 2 , and H 2 . For the MD simulation, the exponential-6 form of the intermolecular potential has been adopted. The parameters of the potential are calculated from the available experimental PVT data. The MD-simulated results fit the experimental (static) PVT data well and are in reasonable agreement with the shock-wave P-V data. Based on both the experimental PVT and the MD-simulated data, equations of the type: P = a / V + b / V 2 + c / V n have been formulated for each of the five fluids in the pressure range of 5 Kbar to 1 Mbar at temperatures from 400 to 4000 K. The calculated fugacity of CO 2 has been used to show the consistency of the modeled data with the experimental phase equilibrium data on the reactions involving magnesite.
Belonoshko A.
Saxena Surendra K.
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