论文标题
建模与缝隙纳米孔壁相互作用的颗粒的扩散运输：甲苯填充氧化铝孔中的富勒烯的情况
Modelling diffusive transport of particles interacting with slit nanopore walls: The case of fullerenes in toluene filled alumina pores
论文作者
论文摘要
纳米颗粒在纳米孔中的扩散运输的准确建模是一个特别具有挑战性的问题。原因是，对于如此狭窄的孔，较大的表面体积比会扩大纳米镜细节的相关性以及与孔隙壁界面处的有效相互作用的相关性。靠近孔隙壁，与分子相互作用相关的长度尺度之间没有明显的分离，溶剂在界面处与孔和粒度的尺寸分层。因此，标准的流体动力学参数可能不适用于确定平均运输系数的替代解决方案。在这里，我们通过提供多尺度ANSATZ来解决此问题，该多尺度使用从分子动力学模拟确定的有效电位来参数为孔中粒子的位置构型的四个状态随机模型参数。这反过来又与孔隙和孔壁的扩散结合在一起，以计算平均扩散常数。我们将此模型应用于富勒烯在甲苯填充的缝隙纳米孔中的扩散，并计算出平均扩散系数作为孔径的函数。我们表明，我们的模型的准确性受孔壁上甲苯部分滑动的影响。
Accurate modeling of diffusive transport of nanoparticles across nanopores is a particularly challenging problem. The reason is that for such narrow pores the large surface-to-volume ratio amplifies the relevance of the nanoscopic details and of the effective interactions at the interface with pore walls. Close to the pore wall, there is no clear separation between the length scales associated with molecular interactions, layering of the solvent at the interface with the pore and the particle size. Therefore, the standard hydrodynamic arguments may not apply and alternative solutions to determining average transport coefficients need to be developed. We here address this problem by offering a multiscale ansatz that uses effective potentials determined from molecular dynamics simulations to parametrise a four state stochastic model for the positional configuration of the particle in the pore. This is in turn combined with diffusivities in the centre of the pore and at the pore wall to calculate the average diffusion constant. We apply this model to the diffusion of fullerenes in a toluene filled slit nanopore and calculate the mean diffusion coefficient as a function of the pore size. We show that the accuracy of our model is affected by the partial slip of the toluene on the pore wall.
