聚N-异烯胺) 寡合体的战术性序列对水溶液中的相位过渡行为的影响
1Department of Chemistry, School of Science, Tianjin University, 300072 Tianjin, China.
聚合物的战术性显著影响了聚N-异烯胺 (PNIPAM) 的相位过渡. 较高的同位素含量 (毫米) 促进聚合并降低LCST,影响PNIPAM.
科学领域:
- 聚合物科学 聚合物科学
- 物理化学 物理化学
- 计算化学计算化学
背景情况:
- 聚N-异烯胺 (PNIPAM) 在水溶液中表现出热敏性行为.
- 对于PNIPAM的应用,其较低的临界溶液温度 (LCST) 是至关重要的.
- 聚合物的战术性,特别是 meso (m) 和 racemo (r) 冠状的序列,影响了PNIPAM的特性.
研究的目的:
- 为了研究战术性序列对PNIPAM pentamers相变行为的影响.
- 根据不同的战术安排,量化描述相隔程度.
- 阐明同态三合体在PNIPAM热敏性行为中的作用.
主要方法:
- 使用复制品交换分子动力学模拟.
- 修改后的OPLS/AA力场被用于模拟.
- 当地成分度,辐射分布函数和键分析被用作订单参数.
主要成果:
- 有 rrmm 和 rmmr 序列的五聚体表现出比 mrrm 和 rmrm 序列更高的相分离.
- 发现rrmm和rmmr序列的LCST比mrrm和rmrm序列的LCST更低.
- 在PNIPAM五聚体之间增加的分子间键与较高的聚合和较低的LCST相关.
结论:
- 同位态三元体 (mm) 含量显著影响PNIPAM的热敏性行为.
- 较高的等离子含量促进PNIPAM链之间的分子间结,导致聚合增加.
- 这些发现为通过策略操纵控制PNIPAM的相位过渡行为提供了洞察力.
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