| 引用本文格式: Zhao Xiang-Bo,Fu Feng,Chen Quan,Gao Xiao-Ming,Yan Ting. Dissolution of polycyclic aromatic hydrocarbons in supercritical Cyclohexane: A molecular dynamics simulation study [J]. J. At. Mol. Phys., 2024, 41(2): 021003 (in Chinese) [赵向勃,付峰,陈权,高晓明,闫挺. 多环芳烃在超临界环己烷中的溶解：分子动力学模拟研究 [J]. 原子与分子物理学报, 2024, 41(2): 021003] |
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| 多环芳烃在超临界环己烷中的溶解：分子动力学模拟研究 |
| Dissolution of polycyclic aromatic hydrocarbons in supercritical Cyclohexane: A molecular dynamics simulation study |
| 摘要点击 385 全文点击 68 投稿时间：2022-07-30 修订日期：2022-08-13 |
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| DOI编号
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| 中文关键词
超临界环己烷 多环芳烃 溶解 分子动力学 |
| 英文关键词
supercritical cyclohexane polycyclic aromatic hydrocarbons dissolution molecular dynamic |
| 基金项目
国家自然科学基金,省市自然科学基金 |
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| 中文摘要
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| 重油当中存在着大量的多环芳烃，其广泛分布于胶质、芳香分和沥青质中，而多环芳烃经过缩合反应会形成稠环芳烃，而溶解扩散的限制会导致稠环芳烃之间的聚合从形成残焦，使得对重油的利用率大大降低，因此多环芳烃的溶解是重油改质的关键之一。现如今分子模拟技术已成功应用于超临界流体，对研究高温高压流体方面发挥着不错的作用。因此本文采用分子动力学模拟的方法研究了在超临界环己烷环境下多环芳烃以及多环芳烃混合物的溶解行为，溶剂-溶质相互作用和溶质-溶质相互作用来揭示多环芳烃在超临界环己烷中的溶解规律。 |
| 英文摘要
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| There are large number of polycyclic aromatic hydrocarbons in heavy oil, which are widely distributed in gums, aromatics and asphaltenes. Polycyclic aromatic hydrocarbons with condensation properties will form coke precursors through condensation reaction, and the limitation of dissolution and diffusion will lead to further polymerization between coke precursors to form residual coke. This makes the utilization rate of heavy oil greatly reduced. Therefore, the dissolution of polycyclic aromatic hydrocarbons is one of the keys to heavy oil upgrading. Nowadays, molecular simulation technology has been successfully applied to supercritical fluids, which plays a good role in the study of high temperature and high pressure fluids. Therefore, in this paper, molecular dynamics simulations were used to study the dissolution behavior of PAHs and PAH mixtures, solvent-solute interactions and solute-solute interactions to reveal the dissolution mechanism in the presence supercritical cyclohexane. |
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