Complex coacervation: A field theoretic simulation study of polyelectrolyte complexation
Complex coacervation: A field theoretic simulation study of polyelectrolyte complexation
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DOI：
10.1063/1.2936834
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发表时间：
2008-06-14
影响因子：
4.4
通讯作者：
Fredrickson, Glenn H.
中科院分区：
文献类型：
--
作者：
Lee, Jonghoon;Popov, Yuri O.;Fredrickson, Glenn H.
使用复杂的朗之万采样策略，进行场论模拟来研究良溶剂中无盐的对称聚阳离子-聚阴离子混合物的平衡相行为和结构。计算段密度和电荷密度的静态结构因子，并用于研究随机相近似之外的静电和化学势场波动的作用。我们特别关注电荷密度和分子量对聚阳离子-聚阴离子溶液的结构和络合行为的作用。在强电荷系统中观察到形成“复杂凝聚层”的分层相变，并研究了相图相应的旋节线和双节线边界。 (C) 2008 年美国物理研究所。
Using the complex Langevin sampling strategy, field theoretic simulations are performed to study the equilibrium phase behavior and structure of symmetric polycation-polyanion mixtures without salt in good solvents. Static structure factors for the segment density and charge density are calculated and used to study the role of fluctuations in the electrostatic and chemical potential fields beyond the random phase approximation. We specifically focus on the role of charge density and molecular weight on the structure and complexation behavior of polycation-polyanion solutions. A demixing phase transition to form a "complex coacervate" is observed in strongly charged systems, and the corresponding spinodal and binodal boundaries of the phase diagram are investigated. (C) 2008 American Institute of Physics.