Journal
CHEMICAL ENGINEERING SCIENCE
Volume 249, Issue -, Pages -Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ces.2021.117334
Keywords
Poly(vinyl chloride) or PVC; Plasticizers; Molecular simulation; Molecular design; Structure-property relationship
Categories
Funding
- Natural Sciences and Engineering Research Council (NSERC) of Canada [RGPIN-2014-04903, CRDPJ-514051-17]
- Canadian General Tower, Ltd. [201500090106]
- China Scholarship Council (CSC)
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This study systematically investigates plasticizers for poly(vinyl chloride) (PVC) using molecular simulation. The effects of plasticizer molecular structure on its performance are evaluated, providing guidelines for the selection and design of high-performance plasticizers. The molecular mechanisms behind the influence of each design parameter on plasticizer performance metrics are discussed.
Plasticizers for poly(vinyl chloride) (PVC), including ortho-and tere-phthalates, trimellitates, citrates, and various aliphatic dicarboxylates, are systematically studied with all-atom molecular simulation. Effects of plasticizer molecular structure on its performance, as measured by performance metrics including its thermodynamic compatibility with PVC, effectiveness of reducing the material's Young's modulus, and migration rate in the PVC matrix, are evaluated in the framework of seven molecular design parameters. Previous experimental findings on the plasticizer structure-performance relationship are also reviewed. Comparison with experiments establishes the reliability of our simulation predictions. The study aims to provide a comprehensive set of guidelines for the selection and design of high-performance plasticizers at the molecular level. Molecular mechanisms for how each design parameter influences plasticizer performance metrics are also discussed. Moreover, we report a nontrivial dependence of plasticizer migration rate on temperature, which reconciles seemingly conflicting experimental reports on the migration tendency of different plasticizers.(c) 2021 Elsevier Ltd. All rights reserved.
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