Scale-Dependent Miscibility of Polylactide and Polyhydroxybutyrate: Molecular Dynamics Simulations

• DOI: 10.1021/acs.macromol.7b01640
• Publication Date: 2017-12-29T19:34:55Z
• Authors: Artyom D. Glova; Stanislav G. Falk...; Daniil I. Dmitrienko; Alexey V. Lyulin; Sergey V. Larin; Victor M. Nazarychev; Mikko Karttunen; Sergey V. Lyulin
• Keywords: Miscibility; Polyhydroxybutyrate; Microsecond; Spinodal decomposition

Miscibility of polylactide (PLA) and polyhydroxybutyrate (PHB) is studied by the microsecond atomistic molecular dynamics (MD) simulations for first time. The model simulation protocol were confirmed through comparison glass transition temperature (Tg) with experimental data. It was established that PLA PHB are miscible on basis Flory–Huggins theory. Analysis mobilities subchains revealed blends have two transitions to a glassy state at length scale few Kuhn segments, which in line predictions self-concentration model. At same time larger single observed, suggesting dependence miscibility. This evaluation interchain pair correlation functions.