Thermomechanical Properties of Nontoxic Plasticizers for Polyvinyl Chloride Predicted from Molecular Dynamics Simulations
Abstract
Environmental and toxicity concerns dictate replacement of di(2-ethylhexyl) phthalate (DEHP) plasticizer used to impart flexibility and thermal stability to polyvinyl chloride (PVC). Potential alternatives to DEHP in PVC include diheptyl succinate (DHS), diethyl adipate (DEA), 1,4-butanediol dibenzoate (1,4-BDB), and dibutyl sebacate (DBS). To examine whether that these bio-based plasticizers can compete with DEHP, we need to compare their tensile, mechanical, and diffusional properties. This work focuses on predicting the effect these plasticizers have on Tg, Young's modulus, shear modulus, fractional free volume, and diffusion for PVC–plasticizer systems. Where data was available, the results from this study are in good agreement with the experiment; we conclude that DBS and DHS are most promising green plasticizers for PVC, since they have properties comparable to DEHP but not the environmental and toxicity concerns.
Additional Information
© 2023 The Authors. Published by American Chemical Society. Attribution 4.0 International (CC BY 4.0) Financial support of this research from the Hong Kong Quantum AI Lab Ltd. in the frame of the InnoHK initiative is gratefully acknowledged. Author Contributions. S.S.J. and H.S.C. contributed equally. S.S.J. and H.S.C. conceived the idea. W.A.G. and T.D. designed the simulations. S.S.J. and H.S.C. performed all calculations, data collection, and analysis of the data obtained from the calculations. Everyone participated in discussions and in writing the paper. W.A.G. supervised the project. Data Availability Statement. The data that support the findings of this study are available from the corresponding author upon request. The authors declare no competing financial interest.Attached Files
Published - am3c02354.pdf
Supplemental Material - am3c02354_si_001.pdf
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Additional details
- PMCID
- PMC10214373
- Eprint ID
- 121758
- Resolver ID
- CaltechAUTHORS:20230607-310739000.3
- Hong Kong Quantum AI Lab Ltd.
- Created
-
2023-06-08Created from EPrint's datestamp field
- Updated
-
2023-06-08Created from EPrint's last_modified field
- Other Numbering System Name
- WAG
- Other Numbering System Identifier
- 1570