文献类型：期刊文献

英文题名：Dissolution of polycyclic aromatic hydrocarbons in subcritical and supercritical Water: A molecular dynamics simulation study

作者：Qu, Hao[1];Gong, Jian-Hong[2];Tan, Xue-Cai[1];Yuan, Pei-Qing[1];Cheng, Zhen-Min[1];Yuan, Wei-Kang[1]

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

年份：2019

卷号：195

起止页码：958

外文期刊名：CHEMICAL ENGINEERING SCIENCE

收录：;EI(收录号：20184406021165);WOS:【SCI-EXPANDED(收录号:WOS:000454148500084)】；

基金：This work was supported by the National Natural Science Foundation of China (Grant No. 21676084).

语种：英文

外文关键词：Supercritical water; Polycyclic aromatic hydrocarbons; Molecular dynamics simulation; Phase structure; Pyrolysis

摘要：To get a better understanding of the upgrading of heavy oil under severe hydrothermal environment, a molecular dynamics simulation on the dissolution of oil droplets containing polycyclic aromatic hydrocarbons (PAHs) or PAH mixtures in subcritical or supercritical water (sub-CW/SCW) was applied. Being the representative of light PAHs, naphthalene dissolves readily into sub-CW/SCW. The dissolution of heavy PAHs, like benzo[alpha]pyrene and benzo[ghi]perylene however is sensitive to the thermodynamic state of water. During the dissolution of PAH mixtures, a preferential dissolution of light PAHs into the water phase occurs, leaving heavy PAHs concentrated in the oil droplets. With the simultaneous increase in water density and temperature, the miscibility of PAHs with sub-CW/SCW is improved by the enhanced attractive electrostatic interaction between PAHs and hydrothermal environment and the weakened interaction between PAHs. By the differences in heavy oil composition and the thermodynamic state of water, the upgrading of heavy oil in sub-CW/SCW could be run in the condensed emulsion or pseudo single-phase structure. (C) 2018 Elsevier Ltd. All rights reserved.