Theory of collective proton motion at interfaces with densely packed protogenic surface groups
Theory of collective proton motion at interfaces with densely packed protogenic surface groups
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DOI：
10.1088/0953-8984/25/4/045010
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发表时间：
2013-01-30
影响因子：
2.7
通讯作者：
Eikerling, Michael
中科院分区：
文献类型：
--
作者：
Golovnev, Anatoly;Eikerling, Michael
我们提出了一个理论研究的集体质子传输在2D阵列的末端接枝原生表面基团与磺酸头基团。表面基团的接枝位置形成规则的六方晶格。我们考虑了表面基团的高堆积密度下的界面阵列，以及在每个头部基团添加一个水分子的最小水化程度下的界面阵列。在这些条件下，稳定的界面构象由六方有序的磺酸盐阴离子和间隙离子组成的双组分晶格组成。氢离子的运动是以行进孤立波的形式发生的。我们分析了孤子的微观参数，研究了不同势能分布对侧链和磺酸盐阴离子旋转和倾斜产生的质子运动的影响。利用运动方程的孤子解，建立了孤子的能量和迁移率与阵列的微观结构参数和相互作用参数之间的关系。
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.