物理化学学报 >> 1999, Vol. 15 >> Issue (11): 1036-1040.doi: 10.3866/PKU.WHXB19991115

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一氧化碳、氢、甲醇和正乙烷体系的分子模拟

张小岗, 李永旺, 钟炳, 彭少逸   

  1. 中国科学院山西煤炭化学研究所 煤转化国家重点实验室，太原 030001
  • 收稿日期:1999-01-12 修回日期:1999-04-14 发布日期:1999-11-15
  • 通讯作者: 李永旺

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

Zhang Xiao-Gang, Li Yong-Wang, Zhong Bing, Peng Shao-Yi   

  1. The State Key Lanoratory of Coal Conversion,Institute of Coal Chemistry,Tiayuan 030001
  • Received:1999-01-12 Revised:1999-04-14 Published:1999-11-15
  • Contact: Li Yong-Wang

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关键词: Monte Carlo模拟, 氢, 一氧化碳, 甲醇, 正乙烷

Abstract:

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.

Key words: Monte Carlo simulation, Hydrogen, Carbon monoxide, Methanol, Hexane