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4r2(g (r)1)dr0 0 0 1N1uv(r)dr 0 is the number of solvent molecules in the system, uv (8.4) is the bulk density of 4r2 1uv(r)dr 120 where N solvent ( v Nv /V ), uv is the product of the bulk density of solution and the canonical radial distribution function. However, the authors proved that the KB theory is valid in other ensembles and the formula in equation (8.3) can be used in the Canonical ensemble. Others (Akiya and Savage, 2000a) used KB theory in the Canonical ensemble by applying equation (8.3). Using the equation (8.3) we have calculated the isothermal compressibility. The isothermal compressibility as a function of pressure is shown in Figure 8-8. 0.8 0.7 0.6 0.5 0.4 0.3 0.2 0.1 0 4 5 6 7 8 9 10 11 P(MPa) Figure 8-8: Isothermal compressibility of CO2 T as a function of pressure at temperature T=308.15K. The pressure on axis represents the real pressure of the molecular system. The simulation results are in good agreement with behaviour of the isothermal compressibility in the supercritical region. However, the absolute value of the peak in Figure 8-8 is different from the one in Figure 8-9 but lets have a better look to this. KT(Mpa-1)PDF Image | MOLECULAR SIMULATION STUDIES IN THE SUPERCRITICAL REGION
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