文献类型：期刊文献

英文题名：Predicting adsorption of n-perfluorohexane in BCR-704 by molecular simulation

作者：Yang, Li[1,2,3];Peng, Changjun[1,2];Liu, Honglai[1,2];Hu, Ying[1,2];Sandler, Stanley I.[4]

机构：[1]E China Univ Sci & Technol, State Key Lab Chem Engn, Shanghai 200237, Peoples R China;[2]E China Univ Sci & Technol, Dept Chem, Shanghai 200237, Peoples R China;[3]Wuhan Inst Technol, Sch Chem Engn & Pharm, Wuhan 430073, Hubei, Peoples R China;[4]Univ Delaware, Dept Chem Engn, Ctr Mol & Engn Thermodynam, Newark, DE 19716 USA

年份：2014

卷号：366

起止页码：165

外文期刊名：FLUID PHASE EQUILIBRIA

收录：;EI(收录号：20141017428023);WOS:【SCI-EXPANDED(收录号:WOS:000334089400021)】；

基金：Financial support for this work was provided by the National Natural Science Foundation of China (Nos. 21136004, 21276073), National Basic Research Program of China (2009CB219902), and the 111 Project of Ministry of Education of China (No. B08021) and the Fundamental Research Funds for the Central Universities. This material was also based upon work partially supported by the National Science Foundation of USA under Grant GOALI-0853685.

语种：英文

外文关键词：Adsorption; n-Perfluorohexane; BCR-704 Zeolite; Grand Canonical Monte Carlo simulation; Gibbs Ensemble Monte Carlo simulation

摘要：The vapor pressure of n-perfluorohexane at 293 K was calculated using Gibbs Ensemble Monte Carlo simulation, and its adsorption isotherm in BCR-704 was estimated using Grand Canonical Monte Carlo simulation. The TraPPE force field was used with n-perfluorohexane modeled as united CF2 and CF3 atoms (pseudoatoms) with partial charges calculated using quantum chemistry. We found that the vapor pressure of pure n-perfluorohexane at 293 K to be 0.32 +/- 0.06 bar, and that there are more than 16 n-perfluorohexane molecules/unit cell in BCR-704 at all the challenge pressures considered, p(r) = p/0.32 = 0.01, 0.05, 0.1, 0.2, 0.4, 0.6 and 0.8. The n-perfluorohexane adsorption sites in BCR-704 were found to be in the supercages and their connecting channels based on the density distribution of the adsorption sites that we found. (C) 2013 Elsevier By. All rights reserved.