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

Demir B., Ahunbay M. G.

FLUID PHASE EQUILIBRIA, cilt.366, ss.152-158, 2014 (SCI İndekslerine Giren Dergi) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 366
  • Basım Tarihi: 2014
  • Doi Numarası: 10.1016/j.fluid.2013.07.009
  • Sayfa Sayıları: ss.152-158


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.