Molecular Dynamics Simulation on Diffusivity of Pure CO_2 System
HE Yan,ZHANG Min-hua,JIANG Hao-xi(Key Laboratory for Green Chemical Technology of State Education Ministry R&D Center for Petrochemical Technology, Tianjin University,Tianjin 300072,China)
(Key Laboratory for Green Chemical Technology of State Education Ministry R&D Center for Petrochemical Technology, Tianjin University,Tianjin 300072,China
Abstract Molecular dynamics(MD) simulation based on COMPASS force field was applied to investigate the diffusivity of pure CO_2 system through different phases.The influences of temperature and density on diffusivity were investigated.The density was the dominant factor for high density state,while the influence of temperature became more important with the decrease of density.Based on the results,a new equation was established to predict the self-diffusion coefficients of CO_2,the equation agreed well with the simulation and experimental data in literature in a wide range of density.
HE Yan,ZHANG Min-hua,JIANG Hao-xi.Molecular Dynamics Simulation on Diffusivity of Pure CO_2 System[J] Chemcial Industry and Engineering, 2009,V26(1): 57-61
2009, Vol. 26 
