Molecular-Dynamics Simulations of Ice Growth from the Vapour Phase: Demonstration of Proof of Principle

Abstract

Ice plays important roles in atmospheric, environmental and biological phenomena and is found in various morphologies on Earth. Despite many investigations of ice growth from the vapor, the molecular-scale details of its mechanism have yet to be resolved. In this thesis, an MD simulation approach has been used to study ice growth from water vapor. Also, the dependence of the behavior of the quasi–liquid–layer (QLL) that forms on the ice surface on temperature, ice face and flux of particles in the gas was investigated. It was found that with increased temperature the thickness of the QLL also increases. In addition, the QLL on the basal face was thicker than on the prism face. Monitoring the QLL behavior on the basal face at 245 K during steady state growth demonstrated that increasing the flux of particles in the gas builds up an extra layer on the QLL.