Molecular dynamics modelling for the analysis and prediction of miscibility in polylactide/polyvinilphenol blends
作者： Inger Martinez de Arenaza , Emilio Meaurio , Borja Coto , Jose-Ramon Sarasua
DOI: 10.1016/J.POLYMER.2010.07.018
关键词: Flory–Huggins solution theory 、 Molecular dynamics 、 Polymer chemistry 、 Styrene 、 Miscibility 、 Thermodynamics 、 High molecular weight polymer 、 Materials science 、 Cooperativity 、 Polymer blend 、 Hildebrand solubility parameter
摘要: Abstract This paper analyzes the miscibility state of Poly(L-Lactide) (PLLA) and Poly(DL-Lactide) (PDLLA) with Poly(styrene) (PS) Poly(vinyl phenol) (PVPh) by means Molecular Dynamics (MD) simulations performed using COMPASS force-field. Immiscibility was found in polylactide/PS blends while result polylactide/PVPh blends, both previsions agreeing experimental behaviour. The values calculated for Flory-Huggins interaction parameter, χ, have been compared results estimations based on existing models. Even though dependence χ composition prediction is correct, solubility parameters obtained prove that molecular modelling tends to underestimate strength interactions. observed differences are explained terms absence cooperativity effects oligomeric chains used high weight polymer blends.
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