Molecular dynamics simulations on miscibility, glass transition temperature and mechanical properties of PMMA/DBP binary system

Molecular dynamics simulations on miscibility, glass transition temperature and mechanical properties of PMMA/DBP binary system

Polymethyl methacrylate (PMMA) and dibutyl phthalate (DBP) binary system was simulated by molecular dynamics (MD) simulations with the COMPASS force field to predict properties of PMMA/DBP blends such as the miscibility, the glass transition temperature (Tg) and mechanical properties of polymer/plas...

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Veröffentlicht in:Journal of molecular graphics & modelling 2018-09, Vol.84, p.182-188
Hauptverfasser: Li, Jing, Jin, Shaohua, Lan, Guanchao, Chen, Shusen, Li, Lijie
Format: Artikel
Sprache:eng
Schlagworte:
Glass transition temperature
MD simulations
Mechanical properties
Miscibility
PMMA/DBP
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Zusammenfassung:Polymethyl methacrylate (PMMA) and dibutyl phthalate (DBP) binary system was simulated by molecular dynamics (MD) simulations with the COMPASS force field to predict properties of PMMA/DBP blends such as the miscibility, the glass transition temperature (Tg) and mechanical properties of polymer/plasticizer blends. Results show that PMMA/DBP is a miscible system, which can be predicted by comparing the difference of the solubility parameters value (|Δδ|
ISSN:1093-3263
1873-4243
DOI:10.1016/j.jmgm.2018.07.005