Revelation of structure-property relationships by molecular simulation

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

04 June 2009 at 10:30

Location: JHE 342

With ever-increasing demand on the performance of materials exhibiting unique functional properties, design of such materials and the associated manufacturing processes has become fairly sophisticated. And this requires much deeper understanding on the molecular structure-property relationship. With recent advances in computer technology and developments in molecular simulation methods, complex molecular systems and physical phenomena of chemical engineering importance 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 and techniques used in molecular simulation and research problems that my group has embarked on over the past decade using such techniques. I will also use two specific examples to demonstrate how molecular simulation helps in the design of polymers used in polyolefin film packaging applications and in nanoscopic drug delivery systems.

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