β-Diketones at Water/Supercritical CO<sub>2</sub> Interface:A Molecular Dynamics Simulation

刘淑延; 柴景春; 杨晓宁

doi:10.1016/S1004-9541(08)60307-9

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

Updated：2026-01-06

- β-Diketones at Water/Supercritical CO₂ Interface:A Molecular Dynamics Simulation
- Chinese Journal of Chemical Engineering Vol. 17, Issue 6, Pages: 990-998(2009)
- Affiliations：
  
  1. School of Mechanical and Power Engineering, Nanjing University of Technology,Nanjing,China,210009
  2. State Key Laboratory of Material-Orientated Chemical Engineering, Nanjing University of Technology,Nanjing,China,210009
- Author bio：
- Funds：
- DOI：10.1016/S1004-9541(08)60307-9
  CLC：
- Published：2009
- Accepted：
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Interface:A Molecular Dynamics Simulation[J]. , 2009, 17(6): 990-998.
DOI：

Interface:A Molecular Dynamics Simulation[J]. , 2009, 17(6): 990-998. DOI： 10.1016/S1004-9541(08)60307-9.

摘要

Abstract

The structural and dynamical properties of hexafluoroacetylacetone(HFA) and acetylacetone(AA) at the water/supercritical CO

(Sc-CO

) 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 CO

.The water phase and SC-CO

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-CO

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-CO

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.

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

DOI：10.1016/S1004-9541(08)60307-9

摘要

Abstract

关键词

Keywords

references

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