Postdoc: Modeling Fluids Under Confinement and Shear

点击翻译按钮获取中文摘要

This project will study the lubrication behavior of confined thin films using non-equilibrium molecular dynamics techniques. In particular, mixtures of branched and linear alkanes with ester impurities will be studied. The goal is to understand the effect of the impurities on properties such as the generalized shear viscosity and hydrodynamic boundary conditions. Complicated long ranged electrostatic and metal-fluid interactions, plus necessarily large system sizes, present a significant computational challenge that will require efficient use of massively parallel computing facilities. Existing algorithms and others currently under development employ Nose-Hoover chains and external fields to establish the desired velocity profile at the chosen temperature. Furthermore, linear response theory can readily be applied to make the connection between phenomenological properties, such as the Navier-Stokes equation, and molecular descriptions.