Molecular dynamics simulation studies on fluid transport properties at solid-liquid interfaces

Abstract

A fluid transport properties of liquid molecules located on solid-liquid interfaces have been a subject to be debated for decades. Recently, the significance of predicting the fluid transport properties at solid-liquid interfacial region has been raised in various application areas such as heterogeneous catalyst, semiconductor, nanoscale electro-mechanical systems and lab-on-a-chip devices. In this dissertation, two different cases of the solid-liquid interfacial systems were studied by applying molecular dynamics simulations. One of the research topics is a permeation process of electrolyte into a graphite channel during manufacture of lithium-ion secondary batteries. Another research topic is a slip phenomenon of water molecules on various solid surfaces. From the simulation results, an in-depth analysis was carried out to understand the fundamentals of fluid transport properties. Also, the relationships between fluid transport properties and other physical quantities were investigated to find a connection link between a molecular scheme and a continuum scheme. For example, it was verified that the fluid transport properties can be influenced by both surface structures and partial charges of solid surfaces. Thus, it was proposed that the solid-liquid interfacial properties have to be considered in studying the fluid transport properties.