Grants and Contributions:

Grant or Award spanning more than one fiscal year (2017-2018 to 2019-2020).

Plastic materials are essentially mixtures of polymers with various additives introduced to adjust theirx000D
properties and appearance. Plasticizers are an important class of additives used to make the polymers easier tox000D
flow during its processing and make the material more flexible in the final product. The most widely usedx000D
plasticizers belong to a family of chemicals called phthalates which, despite their strong plasticization efficacy,x000D
tend to migrate out of the host material over time. This not only causes the material performance to deterioratex000D
but also contaminates the surrounding materials and the environment. Recent research has suggested potentialx000D
safety risks of phthalates, leading to tightening regulation of these substances around the globe. The plasticx000D
industry is under pressure to phase out phthalates and find alternatives. As a leading producer of plastic fabricsx000D
and films based in Ontario, CGT is increasing its effort in developing green plasticizers. The proposed projectx000D
will use multiscale molecular modeling and computer simulation to further our understanding of the molecularx000D
mechanism of plasticization and plasticizer stability. Based this knowledge, molecular features important forx000D
plasticizer efficiency and stability will be identified. Predictions will be compared with experimental resultsx000D
from CGT and quantitative models will be developed for the a priori prediction of plasticizer performancex000D
based on chemical structures. The model will help CGT screen large pools of plasticizer designs to selectx000D
promising candidates for further testing, with which the experimental cost can be reduced and the developmentx000D
cycle shortened. Experience and know-how accumulated through the project will also put us at the forefront ofx000D
the ongoing paradigm shift around the world in material innovation, which increasingly relies on computationalx000D
molecular engineering and data science.