Date of Degree
Chemical Engineering | Physics
Brownian Motion, Evaporation, Fokker-Planck Equation, Janus Particles, Self-propelling, Slip Boundary Condition
In this thesis, we use molecular dynamics simulation to study three basic behaviors or properties of nanoparticles: deposition during droplets evaporation, slip boundary condition and Brownian motion. These three problems address the need for an in-depth understanding of the dynamics of nanoparticles in fluids and at interfaces. In the first problem, evaporation of the droplets dispersed with particles, we investigated the distribution of evaporative flux, inner flow field, density and temperature. And we use these numerical experiments to check on our hydrodynamic theory of the "coffee ring" phenomenon. The simulations reveal the connection between the particle interactions and the deposit structure, and indicate some limitations in continuum modeling. In the second problem, we explore the slip boundary conditions for curved surfaces, which is one of the desired information in modeling the hydrodynamics of micro-fluidic objects. The conclusion we draw is strong: the slip length, defined in a consistent tensorial manner, depends only on the physical properties of the solid and fluid involved and does not vary with the flow configuration. The final part is devoted to the Brownian motion of Janus particle, where we use a simple model to explain the increase of diffusivity of self-propelling Janus particles. We also show that the hydrodynamic image could be used to account for the self-aligning phenomenon at liquid-solid interfaces. The coupling between the translation and rotation is investigated by Brownian simulation, where we modify the standard Langevin equation with coupling terms which derive from the hydrodynamic interaction with the liquid-solid interfaces. The resultant individual trajectories and their diffusivities are consistent with both the laboratory observations and theoretical calculations.
Chen, Weikang, "Dynamics of Nanoparticles in Fluids and at Interfaces" (2014). CUNY Academic Works.