南京工业大学学报（自然科学版）2011，Vol.33Issue(6)：35-40,76,7.DOI:10.3969/j.issn.1671-7627.2011.06.008
沸石咪唑骨架N2吸附的分子模拟与BET分析
Molecular simulation of N2 adsorption in zeolitic imidazolate frameworks and their BET analysis
摘要
Abstract
Adsorption isotherms of N2 in five microporous zeolitic imidazolate frameworks (ZIFs) at 77 K for BET surface area analysis were simulated by molecular simulation. Suitable force field parameters were validated compared with the experimental data. The relationship between parameter c and the relative pressure corresponding to the monolayer capacity (p/p0 ) m of BET equation (p/p0 )m = (vc+l) could be used to determine the suitable pressure range for surface area analysis. With the method, the BET surface areas of five ZIFs were estimated and compared with the data obtained from the consistency criteria ( Rouquerol, 2007 ). The results demonstrated that the method for the suitable pressure range determination could be used to analyze microporous ZIFs surface area by BET equation. The calculated surface areas of five ZIFs were more than 1 000 mVg, thus indicating that ZIF materials are a kind of potential adsorbent material with high surface area.关键词
沸石咪唑骨架/吸附/巨正则Monte Carlo模拟/BETKey words
zeolitic imidazolate frameworks/adsorption/grand canonical Monte Carlo simulation/BET分类
数理科学引用本文复制引用
郭海超,朱志敏,马正飞,刘晓勤..沸石咪唑骨架N2吸附的分子模拟与BET分析[J].南京工业大学学报（自然科学版）,2011,33(6):35-40,76,7.基金项目
江苏省高校自然科学重大基础研究项目(08 KJA530001) （08 KJA530001）
