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Accordingly site-site interaction models are the most popular choice for carbon dioxide. A number of the potential models for carbon dioxide can be regarded as EPM based models. The first variation of the EPM model was proposed by Potoff and Siepmann (Potoff and Siepmann, 2001) and is well known with the abbreviation TraPPE. Zhang and Duan (Zhang and Duan, 2005) proposed another version of EPM model by optimizing its parameters by obtaining a better predictability of phase behaviour. Potoff (Potoff and Siepmann, 2001) proposed a model for carbon dioxide with using only the term of power of six in Lennard Jones function, which shows improved accuracies for the PVT properties at high densities. All of the EMP based models have the angle of OCO fixed as 180o .Based on their structural experimental studies, Zhang and Duan (Zhang and Duan, 2005) proposed a new molecular potential abbreviated as EPM-M and EPM2-M with the only difference from EPM model the intermolecular bond angle which is 174.2o. Up to date the EPM2 is the widely used potential, although developed over ten years ago (Nieto-Draghi et al., 2007). 4.4 OTHER COMMON SUPERCRITICAL FLUIDS 4.4.1 Fluoroform Fluoroform (CHF3) has a conveniently located critical point (TC = 26.1°C, PC = 4.8 MPa), is non-toxic and relatively benign to the environment, and is available in high purity at modest cost. For these reasons, fluoroform has served as the prototype for polar supercritical solvents in numerous experimental studies over the past decade. Several simulation models of fluoroform have already been developed (Hloucha and Deiters, 1998; Lisal and Vacek, 1996; Potter et al., 1997; Song et al., 2002) and successfully applied to study a number of properties of the fluid (Okazaki et al., 1995; Song et al., 2002). The model proposed by Song et al is a 2-site model developed for use in simulations in the near critical regime. The model was optimized 56PDF Image | MOLECULAR SIMULATION STUDIES IN THE SUPERCRITICAL REGION
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