电荷对称破缺复凝聚
Charge symmetry broken complex coacervation
摘要：
液-液相分离已成为高分子荷电体系化学物理和生物物理研究的重要范式之一。我们阐明了基于电荷调节的平衡相分离机制，即，质子化-去质子化平衡由pH控制，在理想化的大离子系统，可以作为简单凝聚的代理。首先，一个低密度密度泛函计算揭示了两个粒子的配置耦合相邻的大离子上的离子吸附的主导地位。然后，一个二元电池模型，解决了德拜-休克尔以及完全非线性泊松-玻尔兹曼水平，揭示了电荷对称性破缺诱导低密度和高密度相之间的相分离作为pH值的函数。这些结果可以被识别为电荷对称性破缺化学性质相同的大离子之间的复合凝聚。
英文摘要：
Liquid-liquid phase separation has emerged as one of the important paradigms in the chemical physics as well as biophysics of charged macromolecular systems. We elucidate an equilibrium phase separation mechanism based on charge regulation, i.e., protonation-deprotonation equilibria controlled by pH, in an idealized macroion system which can serve as a proxy for simple coacervation. First, a low-density density-functional calculation reveals the dominance of two-particle configurations coupled by ion adsorption on neighboring macroions. Then a binary cell model, solved on the Debye-Hückel as well as the full nonlinear Poisson-Boltzmann level, unveils the charge-symmetry breaking as inducing the phase separation between low- and high-density phases as a function of pH. These results can be identified as a charge symmetry broken complex coacervation between chemically identical macroions.
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