Configurational-bias Monte Carlo simulations using the TraPPE forcefield were employed to study the extraction of ethyl benzene from polyethylene glycol using supercritical ethane as a function of temperature, pressure and polymer molecular weight.  The presence of n-octane as a cosolvent is also investigated, and the results are discussed in terms of solvent density and structure and compared to results with supercritical carbon dioxide in place of ethane.

Monte Carlo molecular simulation of ethyl benzene partitioning between supercritical ethane and polyethylene glycol

243rd National Meeting (2012)

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