由于硫异原子而导致的青烯溶解性和聚合性的研究:分子动力学模拟
Ulviyya J Yolchuyeva1,2, Orhan R Abbasov3, Rena A Jafarova4
1Institute of Petrochemical Processes Named After Academician Yusif Mammadaliyev of the Ministry of Science and Education of the Republic of Azerbaijan, Khojaly Av., 30, AZ1025, Baku, Azerbaijan. u.jeyhunzade@gmail.com.
Journal of molecular modeling
|April 7, 2025
概括
硫原子的位置显著影响了青烯的聚合. 将硫置于异形链中可以提高溶解度,减少聚合,这对于防止石油行业问题至关重要.
科学领域:
- 石油地质化学 石油地质化学
- 计算化学的计算化学
- 材料科学 材料科学 材料科学
背景情况:
- 石是原油中复杂的碳化合物,由于聚合而在生产中带来了挑战.
- 假设硫原子在青结构中的位置会影响它们的物理性质.
- 了解青的行为对于优化石油回收和防止运营问题至关重要.
研究的目的:
- 用分子动力学 (MD) 模拟来研究硫原子位置对青溶性和聚合的影响.
- 为了比较两个青模型的聚合行为与不同的硫原子放置.
- 提供关于防止石油行业中青相关问题的见解.
主要方法:
- 在Material Studio软件中使用COMPASS力场进行分子动力学 (MD) 模拟.
- 在八和烯溶剂中评估青烯的溶解性和聚合.
- 辐射分布函数 (RDF) 和总能量贡献 (范德瓦尔斯,静电) 的分析.
主要成果:
- 青模型A1 (芳香环中的硫) 显示了和的快速聚合,由旋转半径的减少表明.
- 青模型A2 (酸链中的硫) 显示出增强的溶解性,特别是在烯中,旋转半径增加.
- 能源分析证实A2 (451.16 kcal/mol) 在能源上更有利,并且比A1 (221.28 kcal/mol) 更少聚合.
结论:
- 硫原子的位置极大地影响了青的聚合倾向.
- 与芳香硫放置相比,亚利法硫放置会增加溶解度和减少聚合.
- 这些发现提供了分子层面的理解,以减轻石油生产中与青相关的挑战.
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