文献类型：期刊文献

英文题名：A molecular dynamics simulation on dissolution of subcritical water in heavy oil: (II) effect of heterocyclic aromatic hydrocarbons

作者：Sun, Yun-Fei[1];Chen, Xue-Feng[2];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, 30 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：20223412591116);WOS:【SCI-EXPANDED(收录号:WOS:000860716800006)】；

基金：Acknowledgments This work was supported by National Energy R&D Center of Petro-leum Refining Technology (grant number 33600000-22-ZC0607-0017) , National Natural Science Foundation of China (grant number 22178113) , China Petrochemical Corporation (grant number 120011) and China National Petroleum Corporation (grant number PRIKY19022) .

语种：英文

外文关键词：Phase equilibria; Subcritical water; Heterocyclic aromatic hydrocarbons; Hydrogen bonds; Molecular dynamics simulation

摘要：The phase equilibria of subcritical water (Sub-CW) and four-ring N-, S-containing heterocyclic aromatic hy-drocarbons (hetero-PAHs) were investigated by molecular dynamics simulation. In a temperature range of 250-350 ?C and a pressure range of 4.2-21 MPa, the mixture of hetero-PAHs and Sub-CW shows an equilibrium between water-rich and oil-rich liquid phases, characterized by a significant dissolution of water in the oil phase. The solubility of Sub-CW is 1.9-3.8 wt% in N-containing hetero-PAHs and 1.0 to 2.7 wt% in S-containing hetero-PAHs. Compared with polycyclic aromatic hydrocarbons (PAHs) with the same ring number, the presence of the thiophenic ring in hetero-PAHs leads to a decrease in the solubility of Sub-CW. The particularity of N-containing hetero-PAHs lies in the hydrogen bond between the pyridinic ring and water molecules, which increases the solubility of Sub-CW at temperatures below 300 ?C. The solubility of Sub-CW in hetero-PAHs/PAHs can be correlated with the Gibbs solvation free energy of water dissolved in the oil phase and the cohesive energy density of the oil phase as parameters.