Growth of polymer in bulk by grand canonical Monte Carlo simulation.

• Main Author: Teo, Benjamin Jun Rong.
• Other Authors: Kwak Sang Kyu
• Format: Final Year Project
• Language: English
• Published: 2009
• Subjects: DRNTU::Engineering::Chemical engineering::Polymers and polymer manufacture
• Online Access: http://hdl.handle.net/10356/16603
• Institution: Nanyang Technological University

The following study aims to present the construction of a three-dimensional polymer growth simulation module done in Java. This was done with the use of a Java programming interface, Etomica using the Eclipse platform. Together with the use of the thermodynamics of polymer growth, the simulation module modeled a polymer chain growth from a single monomer unit to a polymer chain. The simulated growth is done by an iterative method of insertion and deletion, based on the Monte Carlo method. The results of the simulation were compared to predictions from theoretical formalism. For the purpose of this study, both the hard sphere and Lennard-Jones intermolecular potentials were adopted to investigate the growth of the polymer chain. This simulation tool can be used to help people visualize the polymer growth phenomena. The following report will provide a detailed explanation on the creation and execution of the simulation environment, descriptions of the different theories used to model the polymer growth and the different tests used and how they compare to theoretical predictions.