物理化学学报 >> 2013, Vol. 29 >> Issue (04): 706-714.doi: 10.3866/PKU.WHXB201301313

理论与计算化学 上一篇    下一篇

部分水解的疏水改性聚丙烯酰胺分子构型与体相行为的关系

袁瑞1, 李英1, 方洪波2, 王玮2   

  1. 1 山东大学胶体与界面化学教育部重点实验室, 济南250100;
    2 中石化胜利油田设计科学研究院, 山东 东营 257015
  • 收稿日期:2012-10-26 修回日期:2013-01-30 发布日期:2013-03-25
  • 通讯作者: 李英 E-mail:yingli@sdu.edu.cn
  • 基金资助:

    国家自然科学基金(21173134)和国家科技重大专项(2008ZX05011-002)资助项目

Relationship between Molecular Configuration and Phase Behavior of Partially Hydrolyzed Hydrophobically Modified Polyacrylamide

YUAN Rui1, LI Ying1, FANG Hong-Bo2, WANG Wei2   

  1. 1 Key Laboratory for Colloid and Interface Chemistry, Ministry of Education, Shandong University, Jinan 250100, P. R. China;
    2 Design Institute, Shengli Oilfield, Dongying 257015, Shandong Province, P. R. China
  • Received:2012-10-26 Revised:2013-01-30 Published:2013-03-25
  • Supported by:

    The project were supported by the National Natural Science Foundation of China (21173134) and National Municipal Science and Technology Project, China (2008ZX05011-002).

摘要:

采用介观模拟耗散颗粒动力学(DPD)方法研究分子构型变化对聚电解质疏水改性聚丙烯酰胺(HMHPAM)在水溶液中的行为和性质的影响. 模拟中采用均方根末端距量化表征聚合物的伸展程度, 并通过计算溶液中水分子的扩散系数考察大分子形态和构型变化对体系粘度的影响, 探讨了聚合物的浓度、聚合方式、疏水改性比例及水解程度对聚合物溶液的影响机制, 预测了重复单元的种类和排列方式对聚合物构型和溶液性质的影响规律, 为HMHPAM聚合物的分子设计、合成及应用提供指导.

关键词: 部分水解的疏水改性聚丙烯酰胺, 分子构型, 均方根末端距, 扩散系数, 耗散颗粒动力学模拟

Abstract:

The relationship between the molecular configuration and bulk behavior of partially hydrolyzed hydrophobically modified polyacrylamide (HMHPAM) in aqueous solution was studied via dissipative particle dynamics (DPD) simulation. The influence of the polymer concentration, polymerization process, degree of hydrolysis, and the hydrophobic modified group of HMHPAM on the polymer solution, especially the extent of expansion of the polymer and the viscosity of the polymer solution, were investigated quantitatively by calculating the root-mean-square (RMS) end-to-end distance of the polymer and the water molecule diffusivity. The influencing mechanisms of the type and the arrangement of the repeating unit of the polymer chains on the HMHPAM solution properties were studied to direct the practical synthesis, modification, and application of the polymer.

Key words: Partially hydrolyzed hydrophobically modified polyacrylamide, Molecular configuration, RMS end-to-end distance, Diffusivity, Dissipative particle dynamics simulation

MSC2000: 

  • O648