SCI和EI收录∣中国化工学会会刊

›› 2009, Vol. 17 ›› Issue (6): 990-998.

• THERMODYNAMICS AND chemical engineering data • Previous Articles     Next Articles

β-Diketones at Water/Supercritical CO2 Interface:A Molecular Dynamics Simulation

LIU Shuyan1, CHAI Jingchun2, YANG Xiaoning2   

  1. 1. School of Mechanical and Power Engineering, Nanjing University of Technology, Nanjing 210009, China;
    2. State Key Laboratory of Material-Orientated Chemical Engineering, Nanjing University of Technology, Nanjing 210009, China
  • Received:2008-10-15 Revised:2009-07-07 Online:2009-12-28 Published:2009-12-28
  • Supported by:
    Supported by the National Natural Science Foundation of China (20776066,20476044);the Specialized Research Fund for the Doctoral Program of Higher Education of China (20060291002)

β-Diketones at Water/Supercritical CO2 Interface:A Molecular Dynamics Simulation

刘淑延1, 柴景春2, 杨晓宁2   

  1. 1. School of Mechanical and Power Engineering, Nanjing University of Technology, Nanjing 210009, China;
    2. State Key Laboratory of Material-Orientated Chemical Engineering, Nanjing University of Technology, Nanjing 210009, China
  • 通讯作者: YANG Xiaoning,E-mail:yangxia@njut.edu.cn
  • 基金资助:
    Supported by the National Natural Science Foundation of China (20776066,20476044);the Specialized Research Fund for the Doctoral Program of Higher Education of China (20060291002)

Abstract: The structural and dynamical properties of hexafluoroacetylacetone(HFA) and acetylacetone(AA) at the water/supercritical CO2(Sc-CO2) interface at 20 MPa and 318.15 K are investigated by molecular dynamics simulations.The TIP3P potential is used for water and the EPM2 model is for CO2.The water phase and SC-CO2 phase form a distinct immiscible liquid-liquid interface.The two chelating molecules show interfacial preference.Comparatively,the AA molecules show somewhat more preference for interfacial region,whereas the HFA molecules are preferably near the Sc-CO2 phase.The orientational distribution of the β-diketone molecules and the radial distribution functions between β-diketones and solvents are obtained in order to study the microscopic structural properties of the β-diketones at the water-SC-CO2 interface.It is found that the translational diffusion and rotational diffusion of HFA and AA are obviously anisotropic and decrease as the β-diketone molecules approach the interface.The anisotropic dynamic behavior for the solute molecules is related to the corresponding structural properties.

Key words: molecular dynamics simulation, liquid/liquid interface, supercritical carbon dioxide, β-diketone

摘要: The structural and dynamical properties of hexafluoroacetylacetone(HFA) and acetylacetone(AA) at the water/supercritical CO2(Sc-CO2) interface at 20 MPa and 318.15 K are investigated by molecular dynamics simulations.The TIP3P potential is used for water and the EPM2 model is for CO2.The water phase and SC-CO2 phase form a distinct immiscible liquid-liquid interface.The two chelating molecules show interfacial preference.Comparatively,the AA molecules show somewhat more preference for interfacial region,whereas the HFA molecules are preferably near the Sc-CO2 phase.The orientational distribution of the β-diketone molecules and the radial distribution functions between β-diketones and solvents are obtained in order to study the microscopic structural properties of the β-diketones at the water-SC-CO2 interface.It is found that the translational diffusion and rotational diffusion of HFA and AA are obviously anisotropic and decrease as the β-diketone molecules approach the interface.The anisotropic dynamic behavior for the solute molecules is related to the corresponding structural properties.

关键词: molecular dynamics simulation, liquid/liquid interface, supercritical carbon dioxide, β-diketone