一氧化碳、氢、甲醇和正乙烷体系的分子模拟

钟炳等将超临界流体引入固定床反应器进行催化分离一体化合成甲醇的研究，取得了良好的效果［１］．对于一氧化碳加氢合成甲醇这一体系，文献报导的相平衡实验数据十分缺乏，ＤｅＬｏｏｓ［２］和Ｚａｗｉｓｚａ［３］仅对甲醇和正己烷二元体系的相行为进行了研究．对于合...

Molecular Simulation in Hydrogen,Carbon Monoxide,Methanol and Hexane System

Monte Carlo simulation techniques were used to study the microscopic structure of mixtures of hydrogen,carbon monoxide,methanol and hexane with different densities.The results showed that aggregation between methanol molecules is more distinct than that between hydrogen molecules and between carbon monoxide molecules with different densities.Hexane distribution densities around hydrogen,carbon monoxide and methanol were similar when the solution density was low,and hexane distribution density around methanol was large than that around carbon monoxide and hydrogen with solution density decreasing.