了解模型岛屿和群岛青分子在高岩表面附近的聚合,使用分子动力学
Azeezat Ali1, David R Cole2, Alberto Striolo1,3
1Department of Chemical Engineering, University College London, London WC1E 6BT, United Kingdom.
概括
一种由环素启发的化学添加剂促进了酸盐在酸盐中的聚合,有助于石油生产. 分子动力学模拟揭示了它对近表面和散装阶段的青结构的影响.
科学领域:
- 石油工程是石油工程中的一个.
- 材料科学 材料科学 材料科学
- 计算化学的计算化学
背景情况:
- 青的沉和沉积在石油生产,运输和加工中带来了重大挑战.
- 在某些条件下,控制青聚合成稳定的合物颗粒可能是有利的.
研究的目的:
- 通过分子动力学模拟,研究烯中模型青分子 (岛屿和群岛结构) 的聚合机制.
- 为了评估环素启发的化学添加剂对青聚合物的影响.
- 为了在不同温度 (300 K和400 K) 上,在甲矿表面的存在和不存在下比较聚合行为.
主要方法:
- 用分子动力学模拟来建模青聚合物.
- 分析包括集群大小,辐射分布函数,青间角和旋转半径.
- 热和能量计算为聚合热力学提供了洞察力.
主要成果:
- 这种以环素为灵感的添加剂促进了岛屿和群岛青结构的聚合.
- 聚合受到青中芳香核,侧链和异构原子的数量的影响.
- 对于岛屿青,聚合在高岩表面附近更为明显;对于群岛青,散装相聚合更大.
- 该添加剂促进了青的堆叠,从而产生了更紧的聚合物.
结论:
- 这项研究提供了关于由化学添加剂和表面影响的青聚合的复杂机制的见解.
- 这些发现表明,量身定制的添加剂可以控制青的行为,可能减轻生产问题.
- 建议使用更大规模的计算方法进行进一步的研究,以量化出现的属性.
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