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聚电解质复合物的和能量平衡中的关联电荷作用
Vikramjit S Rathee1, Hythem Sidky1, Benjamin J Sikora1
1Department of Chemical and Biomolecular Engineering , University of Notre Dame , Notre Dame , Indiana 46556 , United States.
Journal of the American Chemical Society
|October 24, 2018
概括
强型的多电解质复合是由驱动的,但弱型的多电解质则由能量主导. 这项研究阐明了聚合物协会背后的热力学力量,
科学领域:
- 聚合物科学
- 热力学
- 计算化学
背景情况:
- 在药物输送,基因疗法和膜制造中, 多电解质至关重要.
- 了解多电解质复合机制对于优化这些应用至关重要.
- 目前的理解表明驱动强大的多电解质复合通过对电离子释放.
研究的目的:
- 进行综合热力学研究的多电解质复合物形成.
- 为了明确地分离能量和热量对复合的自由能量.
- 在各种条件下阐明聚电解质复合的主要驱动力.
主要方法:
- 使用粗粒度分子模拟进行热力学分析.
- 使用扩展组合方法来区分能量和贡献.
- 计算了多电解质系统复合形成的自由能量.
主要成果:
- 对于强大的多电解质复合物形成,输入性贡献占主导地位.
- 对于弱聚电解质和弱静电合,能量贡献变得更加重要.
- 这些发现揭示了自由能景观的细微视角,
结论:
- 这项研究提供了对多电解质复合热力学的精细理解.
- 结果突出了基于多电解质强度和电荷相互作用的和能量之间的相互作用.
- 这项工作提供了适用于修改电荷间距或 counterion 属性的系统的见解.
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