Molecular Dynamics Studies on Nanoscale Confined Liquids

Liquid transport in nanochannels have been attracting great interests, especially for last two decades, owing to its potential applicability in various fields including biochemistry, medical science and engineering. For exploring and generating new ideas in the field of nanofluidics, molecular simulation techniques have become an ideal way due to the experimental challenges impeding the field of nanofluidics in fabrication and measurements. In this dissertation, we perform molecular dynamics simulations to investigate liquid transport behavior in nanoscale channels. The expanse of this dissertation concerns several fundamental topics in nanoscale liquid transport phenomena such as liquid properties in nanoscale confinements, interfacial flows and slippage of fluids at the solid interface, electrokinetic transport phenomena, and limits of continuum solutions along with developing continuum models. Our objectives are to systematically investigate the effects of several physical variables such as channel size, wall curvature, surface charge, salt ions, liquid-wall interfacial strength and driving force on the nanoconfined liquid behavior. Specifically, we examine the variations of density distributions, molecular orientations, velocity profiles, viscosities, slip lengths and flow rates, and identify the deviations from well-known continuum bulk properties at predefined thermodynamic state. Furthermore, we develop continuum-based analytical solutions with slip corrections for electroosmotic flows that accurately predict transport in nanochannels