论文标题
离子跨固态离子通道的离子运输受到定向应变的扰动
Ion transport across solid-state ion channels perturbed by directed strain
论文作者
论文摘要
我们将量子化学计算和分子动力学模拟结合在一起，以考虑单层石墨烯中非轴对称纳米孔和MOS $ _2 $中的非轴对称纳米孔的水流。当含孔的膜受到各个方向上应用的单轴拉伸菌株的约束时，相应的渗透性表现出相当大的方向依赖性。该各向异性显示出由相应的孔变形引起的局部静电的扰动，这是由孔边缘几何形状和原子组成启用的。通过考虑取决于应变方向的离子通透性的纳米孔，我们提出了模型系统，这些系统可能会对固态和生物离子通道中的结构功能关系产生详细的了解。具体而言，观察到的各向异性效应有可能在紧张的膜上使用渗透测量，以获得由原子群甚至孔隙边缘的个体原子组贡献的离子孔能量的定向谱。由此产生的洞察力可能有助于局部不对称的孔边缘特征引起的新功能，从而促进纳米级毛孔的发展。
We combine quantum-chemical calculations and molecular dynamics simulations to consider aqueous ion flow across non-axisymmetric nanopores in monolayer graphene and MoS$_2$. When the pore-containing membrane is subject to uniaxial tensile strains applied in various directions, the corresponding permeability exhibits considerable directional dependence. This anisotropy is shown to arise from directed perturbations of the local electrostatics by the corresponding pore deformation, as enabled by the pore edge geometries and atomic compositions. By considering nanopores with ionic permeability that depends on the strain direction, we present model systems that may yield a detailed understanding of the structure-function relationship in solid-state and biological ion channels. Specifically, the observed anisotropic effects potentially enable the use of permeation measurements across strained membranes to obtain directional profiles of ion-pore energetics as contributed by groups of atoms or even individual atoms at the pore edge. The resulting insight may facilitate the development of subnanoscale pores with novel functionalities arising from locally asymmetric pore edge features.
