电荷调节大离子溶液的扩散动力学
Diffusive dynamics of charge regulated macro-ion solutions
AI总结：
该研究推广昂萨格变分原理，统一描述电荷调节大离子电解质溶液的扩散动力学，揭示电荷调节显著影响非平衡分布与有效电荷。
摘要：
昂萨格变分原理被推广用于处理由电荷调节大离子和反离子组成的电解质溶液的扩散动力学。进入瑞利耗散函数的自由能对应于由电荷调节机制增强的泊松-玻尔兹曼理论。通过最小化瑞利耗散函数得到的动力学方程包括经典的泊松-能斯特-普朗克方程、德拜-法尔肯哈根方程，以及它们在存在电荷调节时的修正形式。通过分析稳态，我们表明电荷调节对非平衡大离子空间分布及其有效电荷具有重要影响，使其显著偏离平衡值。我们的模型基于昂萨格变分原理，为包含经历各种电荷缔合/解离过程的组分的电解质的扩散动力学提供了一种统一方法。
英文摘要：
Onsager's variational principle is generalized to address the diffusive dynamics of an electrolyte solution composed of charge-regulated macro-ions and counterions. The free energy entering the Rayleighian corresponds to the Poisson-Boltzmann theory augmented by the charge-regulation mechanism. The dynamical equations obtained by minimizing the Rayleighian include the classical Poisson-Nernst-Planck equations, the Debye-Falkenhagen equation, and their modifications in the presence of charge regulation. By analyzing the steady state, we show that the charge regulation has an important impact on the non-equilibrium macro-ion spatial distribution and their effective charge, deviating significantly from their equilibrium values. Our model, based on Onsager's variational principle offers a unified approach to the diffusive dynamics of electrolytes containing components that undergo various charge association/dissociation processes.
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