文献类型：期刊文献

英文题名：A molecular dynamics simulation on dissolution of subcritical water in heavy oil: (I) Effect of polycyclic aromatic hydrocarbons

作者：Yuan, Dong-Hao[1];Chen, Xue-Feng[2];Ding, Lei[1];Yang, Jing-Yi[1];Huang, Zi-Bin[1];Yuan, Pei-Qing[1,3]

机构：[1]East China Univ Sci & Technol, Sch Chem Engn, State Key Lab Chem Engn, Shanghai 200237, Peoples R China;[2]Sinopec Res Inst Petr Proc, Beijing 100083, Peoples R China;[3]East China Univ Sci & Technol, State Key Lab Chem Engn, 130 Meilong Rd, Shanghai 200237, Peoples R China

年份：2022

卷号：217

外文期刊名：JOURNAL OF PETROLEUM SCIENCE AND ENGINEERING

收录：;EI(收录号：20223312578925);WOS:【SCI-EXPANDED(收录号:WOS:000844867700001)】；

基金：The authors acknowledge the financial supports from National Energy R & D Center of Petroleum Refining Technology (33600000-22-ZC0607-0017) , National Natural Science Foundation of China (22178113) and China Petrochemical Corporation (120011) .

语种：英文

外文关键词：Subcritical water; Polycyclic aromatic hydrocarbons; Solubility; Molecular dynamics simulation; Hansen solubility parameters

摘要：Molecular dynamics simulations were applied to characterize the dissolution of subcritical water (Sub-CW) in polycyclic aromatic hydrocarbons (PAHs). The phase equilibria of Sub-CW/PAHs are characterized by the dissolution of Sub-CW in PAHs. The solubility of Sub-CW increases with temperature but is relatively insensitive to pressure changes. Furthermore, an increase in PAH scale leads to a decrease in Sub-CW solubility. The PAH-rich phase can be divided into an interface region and a bulk region, and the water concentrations in the two regions differ greatly. The Hansen solubility parameters of PAHs and Sub-CW exhibit opposite distributions, hindering the mutual solubility between the two. The dissolution of Sub-CW is promoted by the destruction of intermolecular hydrogen bonds of water at increasing temperature, but is ultimately inhibited by the difference in dispersion properties between PAHs and Sub-CW. According to the Gibbs solvation free energy, the electrostatic interaction between PAHs and Sub-CW favors the dissolution of Sub-CW. Meanwhile, the van der Waals interaction shows different effects.