Abstract

Giles, N.F., Oscarson, J.L., Rowley, R.L., Tolley, W.K. and Izatt R.M., 1992. Thermodynamic properties of mixing for SnCl 4 dissolved in supercritical CO 2: a combined experimental and molecular dynamics study. Fluid Phase Equilibria, 73: 267-284. Enthalpies and volumes of mixing were measured as a function of composition for mixtures of SnCl 4 in supercritical CO 2 at two temperatures (313.15 and 348.15 K) above the critical temperature of pure CO 2 and at four pressures (6.29, 8.36, 10.44 and 12.50 MPa) spanning the critical pressure of CO 2. Molecular dynamics simulations were performed at the same conditions, modeling SnCl 4 as a Lennard-Jones fluid and CO 2 as a two-site fluid interacting with Lennard-Jones potentials. Quite simple molecular interaction models are capable of reproducing the large pressure dependence observed in both the mixing volume and enthalpy data in the critical region of pure CO 2. Additionally, Widom's method was used to obtain the excess free energies of the mixtures. Simulated vapor-liquid equilibrium for conditions below the mixture critical locus is in qualitative agreement with phase boundaries obtained from the experimental heat of mixing data.

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