Golovnev Anatoly, Eikerling Michael
Department of Chemistry, Simon Fraser University, 8888 University drive, Burnaby, British Columbia, V5A 1S6, Canada.
Phys Rev E Stat Nonlin Soft Matter Phys. 2013 Jun;87(6):062908. doi: 10.1103/PhysRevE.87.062908. Epub 2013 Jun 14.
We present a theoretical study of surface proton mobility at a minimally hydrated array of protogenic surface groups. At dense packing, the array assembles into a 2D bicomponent lattice that is formed by sulfonate anions, which are only allowed to fluctuate about fixed equilibrium positions, and mobile hydronium ions. Proton transport on the lattice proceeds by collective translocations of hydronium ions. This type of motion is described within the framework of soliton theory. Our main objective in this article is to establish the relation between microscopic surface structure and effective proton mobility. To this end, we present an approach to calculate microscopic interaction parameters that determine hydronium ion motion. The developed formalism enables us to theoretically derive an expression for soliton mobility at a given surface structure and compare it with experimentally measured mobilities.
我们对质子源表面基团的最低水合阵列中的表面质子迁移率进行了理论研究。在密集堆积时，该阵列组装成二维双组分晶格，由仅允许在固定平衡位置附近波动的磺酸根阴离子和移动的水合氢离子形成。晶格上的质子传输通过水合氢离子的集体迁移进行。这种运动类型在孤子理论的框架内进行描述。本文的主要目标是建立微观表面结构与有效质子迁移率之间的关系。为此，我们提出了一种计算决定水合氢离子运动的微观相互作用参数的方法。所发展的形式体系使我们能够从理论上推导出给定表面结构下孤子迁移率的表达式，并将其与实验测量的迁移率进行比较。
