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Molecular Simulation of Carbon Dioxide Adsorbed in a Slit Carbon Pore

ZHOU Jian; WANG Wenchuan   

  1. College of Chemical Engineering, Beijing University of Chemical Technology, Beijing 100029
  • Received:1900-01-01 Revised:1900-01-01 Online:2001-03-28 Published:2001-03-28
  • Contact: ZHOU Jian

分子模拟二氧化碳在狭缝炭微孔中的吸附

周健; 汪文川   

  1. College of Chemical Engineering, Beijing University of Chemical Technology, Beijing 100029
  • 通讯作者: 周健

Abstract: Both the grand canonical Monte Carlo and molecular dynamics simulation methods are used to
investigate the adsorption and diffusion of carbon dioxide confined in a 1.86 nm slit
carbon pore at 4 temperatures from subcritical (120 K) to supercritical (313 K) conditions.
Layering transition, capillary condensation and adsorption hysteresis are found at 120 K.
The microstructure of carbon dioxide fluid in the slit carbon pore is analyzed. The
diffusion coefficients of carbon dioxide parallel to the slit wall are significantly larger
than those normal to the slit wall.

Key words: carbon dioxide, molecular simulation, grand canonical Monte Carlo, molecular dynamics, adsorption, diffusion

摘要: Both the grand canonical Monte Carlo and molecular dynamics simulation methods are used to
investigate the adsorption and diffusion of carbon dioxide confined in a 1.86 nm slit
carbon pore at 4 temperatures from subcritical (120 K) to supercritical (313 K) conditions.
Layering transition, capillary condensation and adsorption hysteresis are found at 120 K.
The microstructure of carbon dioxide fluid in the slit carbon pore is analyzed. The
diffusion coefficients of carbon dioxide parallel to the slit wall are significantly larger
than those normal to the slit wall.

关键词: carbon dioxide;molecular simulation;grand canonical Monte Carlo;molecular dynamics; adsorption;diffusion;slit pore