摘要
用巨正则系综MonteCarlo (GCMC)与构型偏倚 (CBMC)相结合的方法模拟了MFI分子筛对甲烷 -丙烷、乙烷 -丙烷体系 (3 0 0K ,3 45kPa)的吸附平衡 ,模拟结果与文献实验结果相吻合 .分别模拟了FER ,ISV ,MEL ,MFI,MOR ,TON等六种分子筛对甲烷 -丙烷、乙烷 -丙烷体系 (3 0 0K ,3 45kPa)的吸附 ,得出甲烷 -丙烷体系中分子筛对较长链烷烃的选择性大小顺序 (气相甲烷摩尔分数为 0 .5时 )为ISV >MFI >MEL >FER >TON >MOR ,对乙烷 -丙烷体系选择性大小顺序 (气相乙烷摩尔分数为 0 .5时 )为ISV >MOR >MFI >FER >MEL >TON .MOR型分子筛对两个不同体系的吸附行为表现出明显的不同 .两个体系中ISV的吸附量均最大 ,MFI ,MEL ,FER次之 ,此三种分子筛具有相似的吸附量 。
Configurational-bias Monte Carlo simulation technique in the grand canonical ensemble were employed to simulate the adsorption equilibrium of methane-propane and ethane-propane binary mixtures (300 K, 345 kPa) in MFI zeolite. The simulation results are in good agreement with the experimental data. Furthermore, the adsorption of methane-propane and ethane-propane binary mixtures (300 K, 345 kPa) in FER, ISV, MEL, MFI, MOR, and TON zeolites were simulated respectively. The results show that the selectivity of the zeolites for longer alkanes for the methane-propane mixtures is in the order of ISV > MFI > MEL > FER > IDN > MOR (with molar fraction of 0.5 for methane in gas phase), and for the ethane-propane mixtures, the order is ISV > MOR > MFI > FER > MEL > TON (with molar fraction of 0.5 for ethane in gas phase). For the selectivity of the MOR zeolite, there is an obvious difference between the methane-propane and ethane-propane systems. The ISV zeolite has the largest adsorbed amount for these two mixtures, and the next is MFI or MEL or FER, the adsorbed amount of these three zeolites is similar. MOR and TON zeolites have a small capacity of adsorption.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
2003年第8期1232-1240,共9页
Acta Chimica Sinica
基金
国家自然科学基金 (No.2 0 1 760 4 8)资助项目
关键词
短链烷烃二元混合物
分子筛
吸附分离
分子模拟
巨正则系综
构型偏倚
天然气
binary mixtures
grand canonical Monte Carlo simulation
configurational-bias
pure and high-silica zeolites
adsorption
selectivity
