Acta Phys. -Chim. Sin. ›› 1999, Vol. 15 ›› Issue (11): 1036-1040.doi: 10.3866/PKU.WHXB19991115

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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


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