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Simulations of weak polyelectrolytes: interplay of acid-base equilibria, ion correlations and polymer topology

弱聚电解质的模拟：酸碱平衡、离子相关性和聚合物拓扑的相互作用

基本信息

批准号：
249041160
负责人：
Professor Dr. Christian Holm, since 3/2015
金额：
--
依托单位：
Institut für Computerphysik (ICP)
依托单位国家：
德国
项目类别：
Research Grants
财政年份：
2014
资助国家：
德国
起止时间：
2013-12-31 至 2019-12-31
项目状态：
已结题

来源：
https://gepris.dfg.de/gepris/projekt/249041160?language=en
关键词：
Simulations weak polyelectrolytes interplay acid

项目摘要

This project focuses on simulations of weak (annealed) polyelectrolytes, i.e. polymers which act as weak bases or acids in solution, for example polyacrylic acid. Such polymers are commonly used as super absorbers, for example in baby diapers. However, little is known about the interplay of topology, salts and acid-base-equilibria, that determines the structure of the polyelectrolytes. We will use an optimized method to simulate the acid-base equilibria in polyelectrolyte solutions including explicit ions. As topologies, we will consider star polymers as well as true networks, and besides the charges dynamically generated by dissociation we will also take into account ions from mono- and multivalent salts. By that, we will develop theoretical models for the structure of weak polyelectrolytes under realistic conditions, and by that contribute to our understanding of their unique properties.The project brings together research teams with complementary background in chemistry, physics andcomputer simulations, who have overlapping research interests in polyelectrolyte solutions. The employed simulation technique will be part of the open source ESPResSo simulation software to make it available to other researchers.This project is planned as a collaboration between the University of Stuttgart and the Charles University in Prague. A corresponding application for funding of the Czech partner has already been submitted to the Czech grant agency GACR.

该项目侧重于模拟弱（退火）聚电解质，即在溶液中充当弱碱或弱酸的聚合物，例如聚丙烯酸。此类聚合物通常用作超级吸收剂，例如在婴儿尿布中。然而，很少有人知道的拓扑结构，盐和酸碱平衡，决定了聚电解质的结构的相互作用。我们将使用一种优化的方法来模拟含显式离子的水溶液中的酸碱平衡。作为拓扑结构，我们将考虑星星聚合物以及真正的网络，除了解离动态产生的电荷，我们还将考虑来自单价和多价盐的离子。通过该项目，我们将在现实条件下建立弱聚电解质结构的理论模型，并通过该项目有助于我们理解其独特的性质。该项目汇集了在化学，物理和计算机模拟方面具有互补背景的研究团队，他们在聚合物溶液方面有重叠的研究兴趣。所采用的模拟技术将成为开源ESPResSo模拟软件的一部分，以使其可供其他研究人员使用。该项目计划作为斯图加特大学和布拉格查尔斯大学之间的合作项目。捷克合作伙伴的相应资助申请已提交给捷克赠款机构GACR。