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112 predicted from the Span-Wagner EOS (Span and Wagner, 1996) at 308.15 K and the experimental data from Zhang et al group (Zhang et al., 2002c). 12.00 10.00 8.00 6.00 4.00 2.00 0.00 0 100 200 300 400 d(Kg/m3) 500 600 12.00 10.00 8.00 6.00 4.00 2.00 0.00 700 800 Peos Psim Pexp Figure 8-1: The PT phase diagram of pure CO2 with comparison with the predicted one from our molecular dynamics studies by using the EPM2 model at temperature 308.15 K and pressure range 2-10 MPa (Peos : values from NIST database using Span and Wagner equation of state, Psim : simulated values, Pexp : experimental studies Zhang et al., 2002c) The Figure 8-1 shows an excellent agreement between the literature values and our simulation, this fact is very important as it proves the EPM2 has a great performance close to the critical point in predicting volumetric properties. In this study, it was important firstly to validate the choice of the intermolecular potentials by comparison with the volumetric properties, so direct comparisons with experiments can be made. Furthermore, the result is highly encouraging towards an industrial implementation as pressure and temperature are the control parameters. During the molecular dynamics simulations, we found that the fluctuation of the simulated pressure increasing with the increase of density as we expected as pressure is proportional to the derivative of energy. The application of pressure to gaseous substances causes a significant reduction in the intermolecular distances. The structure is changing from gaseous to liquid-like structure. The packing of molecules P(MPa)PDF Image | MOLECULAR SIMULATION STUDIES IN THE SUPERCRITICAL REGION
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