Dissolution of polycyclic aromatic hydrocarbons in subcritical and supercritical Water: A molecular dynamics simulation study
| Autor: | Pei-Qing Yuan, Zhenmin Cheng, Jian-Hong Gong, Wei-Kang Yuan, Hao Qu, Xue-Cai Tan |
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| Rok vydání: | 2019 |
| Předmět: |
Applied Mathematics
General Chemical Engineering 02 engineering and technology General Chemistry 021001 nanoscience & nanotechnology Industrial and Manufacturing Engineering Supercritical fluid chemistry.chemical_compound 020401 chemical engineering chemistry Oil droplet Phase (matter) Environmental chemistry Emulsion Pyrene 0204 chemical engineering 0210 nano-technology Dissolution Perylene Naphthalene |
| Zdroj: | Chemical Engineering Science. 195:958-967 |
| ISSN: | 0009-2509 |
| Popis: | 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[α]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. |
| Databáze: | OpenAIRE |
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