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8 THERMODYNAMIC PROPERTIES OF CARBON DIOXIDE Investigation into volumetric and thermodynamic properties of the EPM2 model is obligatory, before its usage for studying mixtures of CO2. In this chapter, we checked the validity of EPM2 model to reproduce thermodynamic properties accurately. The reliability of the EPM2 model is verified by simulating the volumetric properties, isothermal compressibility, isochoric heat capacity and diffusivity as a function of density at 308.15K of pure carbon dioxide. We adopted two kinds of simulation in this study: The NVT molecular–dynamics simulations and the canonical Monte Carlo simulations. The objective of our work in this chapter is to examine the solvent microstructure on the thermodynamic properties of pure CO2 in the supercritical region. We have focused our study in an area very close to the critical point (T=1.02Tc). We are going to discuss the results as an effect of density inhomogeneities in the real supercritical fluid, the ‘correlation induced inhomogeitniies’ and the ‘potential-induced inhomogeinities’. The first inhomogeineities arise from the long-length-scale critical fluctuations and are maximised at the critical point. The second arises from the short-range potential interactions and tends to be maximized at rather low densities. 110PDF Image | MOLECULAR SIMULATION STUDIES IN THE SUPERCRITICAL REGION
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