Computational Studies of 2D Diffusion and Water Nucleation

Abstract

Molecular simulations for nearly any molecule can currently be conducted, but often these calculations are costly and can only be accomplished using multiple nodes on a super computer. These topics of research use the new and novel approach of approximating water using "Rose Equations" to create an accurate 2D model of water molecules. This research was published in a special edition of the Journal of Molecular Liquids dedicated to Vokjko Vlachy, whose work with an analogous 2D model known as the "Mercedes Benz Model" inspired this project. While the previous "Mercedes Benz" model of water approximated many properties of real water due to the constraints of Monte-Carlo sampling certain properties, such as coefficients of diffusion, could not be calculated. This new 2D model was created by modifying simple trigonometric (Rose) functions to give an approximation of real water that consists of one central atom and three surrounding Hydrogen bonding arms. Because all of the simulations were done in 2D different properties could be quickly probed at varying temperatures using multiple starting configurations to give proper statistical accuracy. This model was then expanded to give visual insights into the properties of particles when confined to nanotubes. This visual representation was created using free software known as Pov-Ray. Pov-Ray was then used to help elucidate nucleation events within 3D water environments. This newly created software has the ability to represent every ring within a simulation of particles as determined by simple geometric means.