在二元混合溶剂中聚合物共存的一般条件
Xiangyu Zhang1, Jing Zong2, Dong Meng3
1Department of Chemical and Biomolecular Engineering, John Hopkins University, Baltimore, Maryland 21218, United States.
Macromolecules
|September 16, 2024
概括
在混合溶剂中的聚合物共溶性是由一个通用参数, χPS - χPC + χSC. 存在两种不同的共溶性机制,主要是通过最大限度地提高溶剂-辅溶剂或聚合物-辅溶剂接触.
科学领域:
- 物理化学 物理化学
- 聚合物科学 聚合物科学
- 计算化学计算化学
背景情况:
- 聚合物在混合溶剂中的溶解性是复杂的,取决于聚合物,溶剂和辅溶剂之间的相互作用.
- 对于设计基于聚合物的材料和工艺来说,了解共存能力至关重要.
研究的目的:
- 在二元混合溶剂中建立聚合物共溶性的一般条件.
- 确定调节共偿债行为的关键参数.
- 阐明不同偿付不良制度背后的驱动力.
主要方法:
- 开发一个通用的热力学模型.
- 三种计算方法的应用 (零位顺序).
- 对第二次透性病毒系数的分析.
- 使用自相一致的现场计算和计算机模拟进行验证.
主要成果:
- 确定 χPS - χPC + χSC 作为偿付能力的通用参数.
- 定义了两个兼资制度: χPS - χPC + χSC < 0 和 χPS - χPC + χSC > 2.
- 确定调节率<0是由溶剂-辅溶剂接触驱动的,而调节率>2是由聚合物-辅溶剂接触驱动的.
- 在这些方案之间观察到单调的聚合物形状变化.
结论:
- 这项研究为了解聚合物共存能力提供了一个统一的框架.
- 计算和模拟结果证实了理论预测.
- 波动效应可以改变辅偿能力值,凸显了局部相互作用的重要性.
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