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

Abstract

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

LIU Shuyan, CHAI Jingchun, YANG Xiaoning. β-Diketones at Water/Supercritical CO₂ Interface:A Molecular Dynamics Simulation[J]. , 2009, 17(6): 990-998.

刘淑延, 柴景春, 杨晓宁. β-Diketones at Water/Supercritical CO₂ Interface:A Molecular Dynamics Simulation[J]. , 2009, 17(6): 990-998.

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

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

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