论文标题
纳米结构狭缝通道中电动ZETA电位的分子动力学和连续分析
Molecular dynamics and continuum analyses of the electrokinetic zeta potential in nanostructured slit channels
论文作者
论文摘要
这项工作为电动流动流和ZETA潜力提供了一项理论和数值研究,用于通过采用分子动力学模拟和持续级分析的分子动力学模拟,具有与Debye长度相当的纳米级粗糙度。一个简单的分析模型,用于考虑表面粗糙度的影响,是通过在电荷密度和流体流动场中使用匹配的渐近解决方案,以及满足电压和电源互惠关系的匹配条件,而匹配的条件和电流流量之间的互惠关系。提出的分析模型定量解释了分子动力学模拟的结果,该模拟考虑了离子溶剂壳和表面水合层的存在。我们的分析表明,同时了解电渗透和压力驱动的流速或流电流可以有助于确定Zeta电位和特征表面粗糙度的高度。
This work presents a theoretical and numerical study of electrokinetic flow and the zeta potential for the case of slit channels with nanoscale roughness of dimensions comparable to the Debye length, by employing molecular dynamics simulations and continuum-level analyses. A simple analytical model for considering the effects of the surface roughness is proposed by employing matched asymptotic solutions for the charge density and fluid flow field, and matching conditions that satisfy electroneutrality and the Onsager reciprocal relation between the electroosmotic flow rate and streaming current. The proposed analytical model quantitatively accounts for results from molecular dynamics simulations that consider the presence of ion solvation shells and surface hydration layers. Our analysis indicates that a simultaneous knowledge of the electroosmotic and pressure-driven flow rate or streaming current can be instrumental to determine unambiguously the zeta potential and the characteristic surface roughness height.