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OALib Journal期刊
ISSN: 2333-9721
费用：99美元
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沸石咪唑骨架n2吸附的分子模拟与bet分析
, PP. 35-40
Keywords: 沸石咪唑骨架,吸附,巨正则montecarlo模拟,bet
Abstract:
采用分子模拟的方法模拟77k下n2在沸石咪唑骨架材料（zifs）上的吸附等温线,并与实验结果比较,确定合适的力场参数,提供用bet方法分析zifs材料比表面积的吸附等温线。通过bet吸附方程中的参数c与单层吸附压力(p／p0)m之间的关系为(p／p0)m=（c+1）-1,确定应用bet方程分析时的压力区间。采用这样的方法计算5种zif材料的比表面积并与根据一致性原则（rouquerol,2007）的结果进行比较,结果表明方法是可靠的,这说明采用合适的压力区间时,bet方法同样适用于分析微孔zif材料的比表面积。计算得到的5种zif材料比表面积均在1000m2／g以上,说明zif材料是一种具有高比表面积、有应用前景的吸附材料。
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