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from the work of Gross et al (Gross et al., 1998) about their experimental results in the supercritical region, that diffusivities on an isotherm for pressures below the one corresponding to ridge pressures resembling those of gas phase and above the liquid phase ones. Our simulation results agree well with this theory. In the work of Higashi et al (Higashi et al., 2000) the carbon dioxide has been treated as united atom from which we can concluded that an all atom representation is better than a united one for diffusivity prediction close to the critical point. Figure 8-11: Diffusion coefficient versus pressure at 308.2 K for pure carbon dioxide. a) Experimental data (O’Hern and Martin) b) simulation data from our work (sim) c) simulation data (Higashi et al) On the measurements by O'Hern and Martin we can observe that there is an increment on the self-diffusion near the critical pressure. Unfortunately, some existing experimental results (Trappeniers and Oosting, 1966) on diffusion in SCFs are controversial and do not clarify the situation. On the other hand, experimental observations of the self diffusion coefficient of solutes in dilute SCF solutions (Nishiumi et al., 1996; Nishiumi and Kubota, 2007; Tsekhans, 1971) slows down abruptly near the liquid-gas critical point of these solute-solvent systems. However, 126PDF Image | MOLECULAR SIMULATION STUDIES IN THE SUPERCRITICAL REGION
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