Department of Chemistry, Simon Fraser University, 8888 University drive, Burnaby, BC, V5A 1S6, Canada.
J Phys Condens Matter. 2013 Jan 30;25(4):045010. doi: 10.1088/0953-8984/25/4/045010. Epub 2012 Dec 21.
We present a theoretical study of collective proton transport at a 2D array of end-grafted protogenic surface groups with sulfonic acid head groups. The graft positions of the surface groups form a regular hexagonal lattice. We consider the interfacial array at a high packing density of the surface groups and under minimal hydration with one water molecule added per head group. For these conditions, the stable interfacial conformation consists of a bicomponent lattice of hexagonally ordered sulfonate anions and interstitial hydronium cations. Hydronium ion motion occurs as a travelling solitary wave. We analyse the microscopic parameters of the solitons and study the influence of different potential profiles on the proton motion created by rotation and tilting of sidechains and sulfonate anions. Using soliton solutions of the equation of motion, we establish relations between the energy and mobility of the solitons and the microscopic structural and interaction parameters of the array.
我们提出了一种理论研究，即在二维末端接枝质子化表面基团阵列中进行质子集体输运。表面基团的嫁接位置形成规则的六边形晶格。我们考虑在高表面基团堆积密度和最小水化条件下，每个头基添加一个水分子的界面阵列。对于这些条件，稳定的界面构象由六方有序的磺酸盐阴离子和间隙水合氢离子的双组分晶格组成。水合氢离子的运动表现为传播的孤子波。我们分析了孤子的微观参数，并研究了不同的势分布对由侧链和磺酸盐阴离子旋转和倾斜引起的质子运动的影响。通过运动方程的孤子解，我们建立了孤子的能量和迁移率与阵列的微观结构和相互作用参数之间的关系。
