A Monte Carlo Framework for the Design of Polymeric Materials

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The main objective of this research program is to develop an integrated modelling framework to design polymers with controlled molecular architectures using Monte Carlo simulation techniques. This program will build on, and extent, the work pursued in my research group since 1995. It main aim is to integrate polymerization kinetics, mathematical modelling, and in-depth polymer architecture measurement into a coherent framework that can be used to make polymers with precisely designed microstructures under conditions that are relevant to the industry. In recent years, progress in computing processing time is making Monte Carlo simulation increasingly more attractive as an alternative mathematical modelling technique for polymerization reactors. My research group pioneered the use of Monte Carlo methods for the simulation of polymerization processes; we were, most likely, the first group to use this modelling approach in Canada to systematically investigate olefin polymerization. Now, time has come to extend our initial successful efforts, by developing a general methodology that uses steady-state and dynamic Monte Carlo methods to model all types of polymerization processes. These models will predict polymer architecture details under a variety of polymerization conditions. No other mathematical modelling technique can provide the same wealth of information on polymer microstructure details. When coupled with structure-property relationships, these Monte Carlo models will become invaluable tools to help design polymers with advanced properties for many different applications. Following an approach that I have established and continuously developed over the last 20 years, researchers in my group will perform extensive polymerization experiments and polymer characterization analyses to develop and validate these mathematical models. I plan to investigate 3 main classes of polymers, building on the experience my group has accumulated over more than two decades: 1) specialty polyethylenes and polypropylenes, 2) water-soluble polymers with novel microstructures for enhanced flocculation performance, and 3) polymers for thin-film filtration membranes.  The emphasis of this research program, as usual in my group, will be to use polymerization reaction engineering principles to develop Monte Carlo models for polymerizations that can be conveniently scaled-up to industrial production and produce polymers that are useful to society. These polymers may find applications in household items, automotive and aeronautical applications, and environmental remediation.  In addition to the 3 main application areas cited above, the Monte Carlo modelling framework envisioned in this program will be applicable to any polymer type, polymerization mechanism and reactor type. Consequently, this research program constitutes an open-ended contribution to polymer science and engineering that will extend beyond the two main focus areas currently pursued in my group.