Solvation of asphaltenes in supercritical water: A molecular dynamics study
详细信息 查看全文
- 作者：Shuang-Mei Xin ; Qing-Kun Liu ; Kai Wang ; Yi Chen ; Pei-Qing Yuan ; pqyuan@ecust.edu.cn" class="auth_mail" title="E-mail the corresponding author ; Zhen-Min Cheng ; Wei-Kang Yuan
- 关键词：Asphaltenes ; Supercritical water ; Molecular dynamics ; Solvation ; Aggregation
- 刊名：Chemical Engineering Science
- 出版年：2016
- 出版时间：2 June 2016
- 年：2016
- 卷：146
- 期：Complete
- 页码：115-125
- 全文大小：2449 K
文摘
- •
Solvation of asphaltenes in SCW was characterized by molecular dynamics simulation.
- •
The vdW interaction determines the repulsive nature between asphaltenes and SCW.
- •
Asphaltenes in SCW presents a cavity short-range solvent structure.
- •
Asphaltenes in SCW has a positive solvation free energy in most cases.
- •
A coke-like structure is formed by the spontaneous aggregation of asphaltenes in SCW.