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

Demir B., Ahunbay M. G.

FLUID PHASE EQUILIBRIA, vol.366, pp.152-158, 2014 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 366
  • Publication Date: 2014
  • Doi Number: 10.1016/j.fluid.2013.07.009
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.152-158
  • Istanbul Technical University Affiliated: Yes


The 7th Industrial Fluid Properties Simulation Challenge required prediction of the adsorption isotherm of perfluorohexane (PFH) in BCR-704 type faujasite at 293K 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. (C) 2013 Elsevier B.V. All rights reserved.