Polymer Reaction Engineering Tools for Tailor-making Polymers with Desirable Application Properties

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The objective of this proposal is to use polymer reaction engineering tools (mathematical modeling, statistical optimal model-based design of experiments, simulation/ optimization, micro-structural polymerization properties, and polymer modification) in order to tailor-make (select and design) polymer molecules with the appropriate architecture and properties for desirable applications (i.e., link polymerization process engineering with polymer molecule product engineering). My students and I have been developing general and powerful polymer reaction engineering tools/approaches over the last 30 years. Recent examples include polyethylene with enhanced environmental stress crack resistance (for novel construction polymers); imparting long chain branching in polypropylene via UV modification (a balance between chain degradation and cross-linking) in order to increase the melt strength properties for stretching applications; water-soluble acrylamide-acrylic acid copolymers, which outperform the commercially available standards in enhanced oil recovery applications. The applications and importance of all of these polymeric materials in the Canadian economy (and in the training of highly qualified personnel, the future of science and engineering in Canada) are beyond any doubt. In the current proposal, we would like to exploit our powerful troubleshooting tools from polymer reaction engineering, in order to design polymeric molecules that could sense and detect small amounts (below 10 ppm) of toxic analytes (volatile organic compounds, VOCs). Our main target will be gaseous analytes, like ethanol (for drunk-driving prevention), acetaldehyde, acetone (for diabetic shock detection) and toluene/benzene; all common analytes on their own or as interferents during typical VOC detection. The class of polymeric materials we have in mind (an arsenal of about 50 potential polymers and co-polymers) can also be doped with appropriate metal oxides in order to enhance sensitivity. Current methods of developing sensing materials rely on rather brute force approaches, time consuming and costly, with a single analyte. Unique aspects of our approach, compared to the current state-of-the-art in the literature, will be: (a) A more direct approach of designing sensing materials based on how they interact with the target analyte (multiple sensing mechanisms, simultaneously). By understanding the chemical nature of an analyte and the most likely dominant sensing mechanism, it is possible to select polymeric sensing materials that will target the analyte. These polymers can be further tailored by modifying the main backbone, as well as by incorporating dopants. (b) A holistic study of not only the sensitivity to a single analyte, but a comprehensive study of sensitivity/selectivity/material stability/ response and recovery time to multiple analytes (target and interferents).