Simulation. Monte Carlo Simulation for Supercritical Fluids+High-Boiling Compounds Systems.

  • Yamamoto Morio
    Department of Chemical Systems and Engineering, Kyushu University
  • Iwai Yoshio
    Department of Chemical Systems and Engineering, Kyushu University

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  • シミュレーション  超臨界流体+高沸点化合物系のモンテカルロシミュレーション
  • チョウリンカイ リュウタイ コウフッテン カゴウブツケイ ノ モンテカルロシミ

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Abstract

The Monte Carlo method has been applied to calculate the solubilities (gas-solid equilibria) of high-boiling compounds (aromatic compounds, higher alcohols, and higher fatty acids) in supercritical fluids. Supercritical fluids were treated as single site molecules, and high-boiling compounds were treated as multisite molecules. The solubilities of aromatic isomers in supercritical carbon dioxide can be quantitatively distinguished by a group contribution site model without any binary interaction parameters. The structures of supercritical carbon dioxide around aromatic isomers are found to be different because of the screen effect of the substituents. The radial distribution functions of supercritical fluids and mean-square end-to-end separations for chain molecules have been reported as fundamental knowledge of the microstructure of chain molecules in the supercritical fluid phase.

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