Diffusion mechanism and packing of particles into pores

• Main Author: He, Benson Wei Jian.
• Other Authors: Kwak Sang Kyu
• Format: Final Year Project
• Language: English
• Published: 2010
• Subjects: DRNTU::Engineering::Chemical engineering::Chemical processes
• Online Access: http://hdl.handle.net/10356/39422
• Institution: Nanyang Technological University

In this work, a three dimensional simulation module was created to determine the transport properties of diffusion. The simulation program was created with the use of Etomica, which is a Java based application programming interface, and Eclipse platform. The program allows the viewing of actual atom movements in real time, based on the stochastic Monte Carlo method, and the deterministic Molecular Dynamics simulation method. The results of the porosity simulation compared well to theoretical prediction as well as literature data with a maximum percentage difference of 0.1%. The self diffusion coefficient was also determined to have an Arrhenius relationship with temperature and decreases with the rise in density. In addition, it is also found to be increasing with increasing porosity generally in confined structures. For this work, the hard sphere potential model was applied, due to its simplicity, to determine porosity and Lennard-Jones potential was used in the investigation of mean square displacement of atoms, which is used to determine the self diffusion coefficient.