Computational molecular engineering for the development of durable and high-perfornamce plasticizers

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