TY - JOUR
T1 - Predicting adsorption of n-perfluorohexane (n-C6F14) on BCR-704 zeolite using the first principle force field method
AU - Wang, Lin
AU - Chen, Long
AU - Sun, Huai
N1 - Funding Information:
This work was supported in part by the National Science Foundation of China (Nos. 21073119 and 21173146 ).
PY - 2014/3/25
Y1 - 2014/3/25
N2 - Grand Canonical Monte Carlo (GCMC) simulations with ab initio force field were used to predict the adsorption isotherms of n-C6F14 in BCR-704 faujasite (calcium type) zeolite. The force field parameters were derived using the vapor-liquid equilibrium data for the adsorbate molecules, and ab initio data for the adsorbent (zeolite) with argon as a testing particle. The interactions between the adsorbate molecules and the zeolite were represented by using the Lorentz-Berthelot combining rule. Based on a comparison of ab initio and experimental data obtained for methane absorbed on calcium and sodium type zeolites, it was found that the exposed, non-framework calcium cations (Ca2+) must be partially hydroxylated. As the force field parameters were determined using ab initio data, we were able to estimate the percentage of hydroxylation without interference from the force field parameters by using the experimental adsorption data of argon and nitrogen. The hydroxylation ratio of calcium cations was estimated to be 63%. Based on this model and the combined force field parameters, the adsorption isotherm of n-C6F14 on BCR-704 zeolite was predicted and the results are in reasonable agreement with the experimental data.
AB - Grand Canonical Monte Carlo (GCMC) simulations with ab initio force field were used to predict the adsorption isotherms of n-C6F14 in BCR-704 faujasite (calcium type) zeolite. The force field parameters were derived using the vapor-liquid equilibrium data for the adsorbate molecules, and ab initio data for the adsorbent (zeolite) with argon as a testing particle. The interactions between the adsorbate molecules and the zeolite were represented by using the Lorentz-Berthelot combining rule. Based on a comparison of ab initio and experimental data obtained for methane absorbed on calcium and sodium type zeolites, it was found that the exposed, non-framework calcium cations (Ca2+) must be partially hydroxylated. As the force field parameters were determined using ab initio data, we were able to estimate the percentage of hydroxylation without interference from the force field parameters by using the experimental adsorption data of argon and nitrogen. The hydroxylation ratio of calcium cations was estimated to be 63%. Based on this model and the combined force field parameters, the adsorption isotherm of n-C6F14 on BCR-704 zeolite was predicted and the results are in reasonable agreement with the experimental data.
KW - Ab initio force field
KW - Adsorption
KW - Hydroxylated cations
KW - Perfluorohexane
KW - Zeolite
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U2 - 10.1016/j.fluid.2013.09.038
DO - 10.1016/j.fluid.2013.09.038
M3 - Article
AN - SCOPUS:84894651922
VL - 366
SP - 159
EP - 164
JO - Fluid Phase Equilibria
JF - Fluid Phase Equilibria
SN - 0378-3812
ER -