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Molecular dynamics simulation of dissolution of n-alkanes droplets in supercritical carbon dioxide
ZHANG Jun1, FANG Timing1, WANG Yefei2, WANG Lei1, SHEN Yue1, LIU Bing1
(1.College of Science in China University of Petroleum, Qingdao 266580, China;2.School of Petroleum Engineering in China University of Petroleum, Qingdao 266580, China)
Abstract:
Molecular dynamics simulations were performed to study the dissolution process and the microscopic mechanism of five n-alkanes droplets in supercritical CO2 (scCO2). The simulation results show that the dissolution capability of n-alkanes droplets in scCO2 decreases with the increase of chain length. When the alkane chain length is less than 18, the alkane could dissolved easily in scCO2. However, when the alkane chain length is longer than 18, the dissolution of alkane in scCO2 is difficult. The researches indicate that the dispersion interaction plays crucial role during the dissolving of alkanes in scCO2, and it decreases with the increase of the alkane chain length. The distinction of the dispersion interaction leads to the different dissolution capability of alkanes in scCO2. Moreover, these alkanes with short chain are found possessing high possibility to contact with CO2 than those alkane with long chain. And the stretch degree of the alkane molecule declines with the increase of the chain length of alkanes. These two factors are considered as the essence determining the changing of the dispersion interaction with chain length.
Key words:  supercritical carbon dioxide  alkane  dissolution  dispersion interaction  molecular dynamics simulation