Reference number : GC-2017-Q3-00344, amendment number : , agreement type : G, recipient legal name : Xi, Li (McMaster University), recipient country : CA, recipient province : nan, recipient city : Ontario, recipient postal code : nan, program name english : Collaborative Research and Development Grants - Project, program name french : Subventions de recherche et développement coopérative - projet, program purpose english : Plastic materials are essentially mixtures of polymers with various additives introduced to adjust their_x000D_
properties and appearance. Plasticizers are an important class of additives used to make the polymers easier to_x000D_
flow during its processing and make the material more flexible in the final product. The most widely used_x000D_
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 deteriorate_x000D_
but also contaminates the surrounding materials and the environment. Recent research has suggested potential_x000D_
safety risks of phthalates, leading to tightening regulation of these substances around the globe. The plastic_x000D_
industry is under pressure to phase out phthalates and find alternatives. As a leading producer of plastic fabrics_x000D_
and films based in Ontario, CGT is increasing its effort in developing green plasticizers. The proposed project_x000D_
will use multiscale molecular modeling and computer simulation to further our understanding of the molecular_x000D_
mechanism of plasticization and plasticizer stability. Based this knowledge, molecular features important for_x000D_
plasticizer efficiency and stability will be identified. Predictions will be compared with experimental results_x000D_
from CGT and quantitative models will be developed for the a priori prediction of plasticizer performance_x000D_
based on chemical structures. The model will help CGT screen large pools of plasticizer designs to select_x000D_
promising candidates for further testing, with which the experimental cost can be reduced and the development_x000D_
cycle shortened. Experience and know-how accumulated through the project will also put us at the forefront of_x000D_
the ongoing paradigm shift around the world in material innovation, which increasingly relies on computational_x000D_
molecular engineering and data science., program purpose french : Plastic materials are essentially mixtures of polymers with various additives introduced to adjust their_x000D_
properties and appearance. Plasticizers are an important class of additives used to make the polymers easier to_x000D_
flow during its processing and make the material more flexible in the final product. The most widely used_x000D_
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 deteriorate_x000D_
but also contaminates the surrounding materials and the environment. Recent research has suggested potential_x000D_
safety risks of phthalates, leading to tightening regulation of these substances around the globe. The plastic_x000D_
industry is under pressure to phase out phthalates and find alternatives. As a leading producer of plastic fabrics_x000D_
and films based in Ontario, CGT is increasing its effort in developing green plasticizers. The proposed project_x000D_
will use multiscale molecular modeling and computer simulation to further our understanding of the molecular_x000D_
mechanism of plasticization and plasticizer stability. Based this knowledge, molecular features important for_x000D_
plasticizer efficiency and stability will be identified. Predictions will be compared with experimental results_x000D_
from CGT and quantitative models will be developed for the a priori prediction of plasticizer performance_x000D_
based on chemical structures. The model will help CGT screen large pools of plasticizer designs to select_x000D_
promising candidates for further testing, with which the experimental cost can be reduced and the development_x000D_
cycle shortened. Experience and know-how accumulated through the project will also put us at the forefront of_x000D_
the ongoing paradigm shift around the world in material innovation, which increasingly relies on computational_x000D_
molecular engineering and data science., agreement title english : Computational molecular engineering for the development of durable and high-perfornamce plasticizers, agreement title french : Computational molecular engineering for the development of durable and high-perfornamce plasticizers, agreement number : CRDPJ, agreement value : 80000.0, agreement start date : 2017-10-18, agreement end date : nan, description english : nan, description french : nan, expected results english : nan, expected results french : nan, additional information english : Grant or Award spanning more than one fiscal year (2017-2018 to 2019-2020)., additional information french : Subvention ou bourse octroyée s'appliquant à plus d'un exercice financier (2017-2018 à 2019-2020)., owner organization : nserc-crsng, owner organization title : Natural Sciences and Engineering Research Council of Canada | Conseil de recherches en sciences naturelles et en génie du Canada