在剪切相互作用下,分子动力学模拟了含有多环碳化合物核和多烯添加剂的模型青分子的聚合和粘度特性
Baoliang Peng1, Lingfang Yuan2, Xianqiong Tang2,3
1Research Institute of Petroleum Exploration & Development (RIPED), PetroChina, Key Laboratory of Oilfield Chemistry, CNPC Beijing 100083 People's Republic of China.
RSC advances
|January 16, 2024
概括
分子动力学模拟显示,分支多环结构增加重油粘度. 链和异构原子也会增加粘度,异构原子的影响更大.
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:
- 降低重油粘度对于有效的石油回收至关重要.
- 了解影响重油粘度的因素非常重要.
研究的目的:
- 为了研究分子结构和多烯度对重油粘度的影响.
- 提供原子层面的洞察力,了解重油组件在剪切过程中的行为.
主要方法:
- 采用分子动力学 (MD) 模拟用于粘度属性分析.
- 在剪切下模拟了50多个系统与15个同类的多环分子.
- 多种多烯添加剂度,以研究溶剂效应.
主要成果:
- 在多环碳化合物核中增加的分支导致由于固态阻碍而导致更高的粘度.
- 基侧链和异构原子通过增强分子间相互作用和堆叠来增加粘度.
- 异原子对粘度的影响比链更为明显.
结论:
- 分子结构,特别是分支和异原子含量,显著影响重油粘度.
- 托卢度通过溶剂效应影响粘度.
- 剪切诱导的分子聚合物动态 (断裂和重组) 与粘度变化相关.
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