Calculation of solubility parameters of supercritical CO2 by molecular dynamics simulation

被引：0
|
作者：
Luo, Hui [1 ,2 ]
Wang, Rui [1 ]
Fan, Weiyu [1 ]
Li, Zhaomin [2 ]
Ma, Tao [3 ]
Nan, Guozhi [1 ]
机构：
[1] State Key Laboratory of Heavy Oil Processing, China University of Petroleum, Qingdao,266580, China
[2] School of Petroleum Engineering, China University of Petroleum, Qingdao,266580, China
[3] Bayer Material Science (China) Co. Ltd., Shanghai,200120, China
来源：
Shiyou Xuebao, Shiyou Jiagong/Acta Petrolei Sinica (Petroleum Processing Section) | 2015年 / 31卷 / 01期
关键词：
Hydrogen bonds - Carbon dioxide - Distribution functions - Molecules - Ethanol - Solubility;
D O I：
10.3969/j.issn.1001-8719.2015.01.013
中图分类号：
学科分类号：
摘要：
The solubility parameters of supercritical CO2 and supercritical CO2-ethanol system were calculated by molecular dynamics simulation. The radial distribution function of the systems was analyzed. The results indicated that the solubility parameter of supercritical CO2 decreased with the increase of temperature, increased with the increase of pressure, and increased linearly with the density of the system. Addition of ethanol could significantly improve the solubility parameter of supercritical CO2, and the solubility parameter increased with the increase of ethanol concentration under the same condition. It was found that the intermolecular hydrogen bonds were formed between ethanol and CO2, thereby the polarity and the solubility parameter of supercritical CO2 increased. There was intermolecular aggregation in supercritical CO2-ethanol system, especially, in ethanol molecules. When the pressure was lower, aggregation of the ethanol molecules would be significantly weakened with the increase of pressure. However, when the pressure increased to a certain extent, aggregation of the ethanol molecules tended to be smooth, meaning that the ethanol molecules were evenly dispersed in CO2, and the solubility parameter gently increased with the increase of pressure. ©, 2015, Science Press. All right reserved.
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页码：78 / 83
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