Prediction of perfluorohexane adsorption in BCR-704 zeolite via molecular simulation

The 7th Industrial Fluid Properties Simulation Challenge required prediction of the adsorption isotherm of perfluorohexane (PFH) in BCR-704 type faujasite at 293 K over a relative pressure range from 0.01 to 0.8. For this purpose, the zeolite framework was reconstructed first by locating the extraframework Ca2+ ions. Next, the saturation pressure of PFH at 293 K was estimated through a series of vapor–liquid phase equilibrium simulations in Gibbs and NPT ensembles. The resulting saturation pressure of 21.4 kPa is in a very good agreement with the experimental value of 24 kPa. The PFH adsorption isotherm was calculated via Monte Carlo simulations in fixed-pressure Gibbs ensemble. The calculated isotherm reproduced the experimental data satisfactorily, especially at lower relative pressures. Consequently, this work was awarded 1st runner-up for the challenge.