The phase behavior of carbon dioxide with 2-pentanone, 1-pentanol, 1-octene, or ethylbenzene was determined for pressures from 1 MPa to near the upper critical solution pressure at three different temperature values of 308.15, 328.15, or 348.15 K.  Using Gibbs ensemble Monte Carlo molecular simulation, results are analyzed in terms of phase composition as well as solvation structure.  Good agreement with available experimental data is achieved.

Binary pressure-composition phase behavior of supercritical carbon dioxide + organic compounds from Monte Carlo molecular simulation

255th National Meeting (2018)

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