物理化学学报 >> 2004, Vol. 20 >> Issue (06): 602-607.doi: 10.3866/PKU.WHXB20040610

研究论文 上一篇    下一篇

丁二酰亚胺类分散剂体系的介观模拟研究

魏克成;陆冬云;周涵;徐未;温浩;许志宏   

  1. 中国科学院过程工程研究所,北京 100080;中国石油化工科学研究院,北京 100083
  • 收稿日期:2003-11-12 修回日期:2004-02-24 发布日期:2004-06-15
  • 通讯作者: 陆冬云 E-mail:rainmoon@home.ipe.ac.cn

Mesoscale Simulation for Succinimide Dispersant Systems

Wei Ke-Cheng;Lu Dong-Yun;Zhou Han;Xu Wei;Wen Hao;Xu Zhi-Hong   

  1. Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100080;Sinopec Research Institute of Petroleum Processing, Beijing 100083
  • Received:2003-11-12 Revised:2004-02-24 Published:2004-06-15
  • Contact: Lu Dong-Yun E-mail:rainmoon@home.ipe.ac.cn

摘要: 以润滑油添加剂丁二酰亚胺类分散剂的分散性能为研究目标,运用耗散粒子动力学介观模拟方法考察了分散剂结构、用量、与润滑油的相互作用等因素对分散性能的影响,并用分子模拟方法估算了模拟需要的介观参数.通过恰当地定义分散性能,选择合适的模型化合物,得到了与实验研究定性一致的模拟结果.为润滑油分散剂的分子设计提供有益的理论指导.

关键词: 耗散粒子动力学, 介观模拟, 润滑油, 分散剂

Abstract: This paper aimed at the dispersancy of lubricant succinimide dispersants. The molecular and mesoscale simulation methods were integrated to study the impact factors such as dispersant structure, concentration, and interaction with lubricant on the dispersancy. The mesoscopic parameters of succinimide polar groups were evaluated by the BLEND method of Cerius2 software. The dissipative particle dynamics simulation was used for lubricant-soot-dispersant systems. The simulated results are gualitatively consistent with experiments by the comparison between macro-index and micro-index to each system’s dispersing performance. The simulation results can give theoretical guidance to the molecular design for dispersants.

Key words: Dissipative particle dynamics, Mesoscale simulation, Lubricant, Dispersant