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.

引用

页码：78 / 83

共 50 条

[1] Solubility of Caffeine in Supercritical CO2: A Molecular Dynamics Simulation Study
Reddy, Vishwanath
Saharay, Moumita
JOURNAL OF PHYSICAL CHEMISTRY B, 2019, 123 (45): : 9685 - 9691
[2] HILDEBRAND SOLUBILITY PARAMETERS FOR LIQUID AND SUPERCRITICAL CO2
BENTE, PF
WEAVER, HE
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1983, 186 (AUG): : 23 - PHYS
[3] A Molecular Dynamics Simulation Probe of the Solubility Parameters of Supercritical Water and Methanol
Hassan Alasiri
Arabian Journal for Science and Engineering, 2019, 44 : 9911 - 9917
[4] A Molecular Dynamics Simulation Probe of the Solubility Parameters of Supercritical Water and Methanol
Alasiri, Hassan
ARABIAN JOURNAL FOR SCIENCE AND ENGINEERING, 2019, 44 (12) : 9911 - 9917
[5] Molecular dynamics simulation of solubility of C.I. Disperse Brown 19 in supercritical CO2 and water
Wang C.
Wu W.
Wang J.
Xu H.
Mao Z.
Fangzhi Xuebao/Journal of Textile Research, 2020, 41 (09): : 95 - 101
[6] Molecular dynamics simulation of thickening mechanism of supercritical CO2 thickener
Xue, Ping
Shi, Jing
Cao, Xulong
Yuan, Shiling
CHEMICAL PHYSICS LETTERS, 2018, 706 : 658 - 664
[7] β-Diketones at Water/Supercritical CO2 Interface: A Molecular Dynamics Simulation
Liu Shuyan
Chai Jingchun
Yang Xiaoning
CHINESE JOURNAL OF CHEMICAL ENGINEERING, 2009, 17 (06) : 990 - 998
[8] Molecular dynamics simulation of infinitely dilute solutions of benzene in supercritical CO2
Tohoku Univ, Sendai, Japan
Fluid Phase Equilib, 1 -2 pt 1 (282-288):
[9] Molecular dynamics simulation of a reverse micelle self assembly in supercritical CO2
Lu, Lanyuan
Berkowitz, Max L.
Journal of the American Chemical Society, 2004, 126 (33): : 10254 - 10255
[10] Molecular dynamics simulation of infinitely dilute solutions of benzene in supercritical CO2
Inomata, H
Saito, S
Debenedetti, PG
FLUID PHASE EQUILIBRIA, 1996, 116 (1-2) : 282 - 288

← 1 2 3 4 5 →