Study of structure-property relationships of macromolecules using molecular simulation

Professor Phillip Choi, Department of Chemical and Materials Engineering, University of Alberta

14 October 2010 at 10:30

Location: JHE 326H

Undoubtedly, the ultimate goal of materials science is to achieve a complete understanding of structure-property relationship. Such understanding will in turn allow scientists and engineers to design materials with the desired processing characteristics and physical properties. With ever-increasing demand on the performance of materials exhibiting unique functional properties, design of such materials and the associated manufacturing processes has become much sophisticated. And this means that deeper understanding on the structure-property relationship is required. With recent advances in computer technology and developments in molecular simulation methods, complex molecular systems can be investigated with ease. Such simulation provides an effective means to determine how molecular structure and atomic-level interactions determine macroscopic properties of materials as well as how they response to the imposed processing conditions. In this seminar, I will present some basic principles of molecular simulation and selected research problems that my group has embarked on over the past decade using such techniques. In particular, I will use two specific examples to demonstrate how molecular simulation helps in the design of polyethylene used in packaging films industry and of poly(ethylene oxide)-b-poly(ε-caprolactone) based block copolymers used in nanoscopic drug delivery systems.

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