Structure, Dynamics, and Apparent Glass Transition of Stereoregular Poly(methyl methacrylate)/Graphene Interfaces through Atomistic Simulations

摘要: We provide a detailed investigation of the structure and dynamics stereoregular poly(methyl methacrylate) (PMMA) chains confined between graphene layers via atomistic molecular simulations. The density, conformation, interfacial segmental low weight isotactic, syndiotactic, atactic PMMA are examined at various temperatures, ranging from 490 K up to 580 K. For all stereoisomers, tendency adsorb on ester-methyl groups is observed. Compared other isotactic stretched form better organized interface. Concerning dynamical properties, modes studied as function distance well over entire system. backbone ester side group motions restricted, whereas fast motion methyl remains unaffected. In temperature range here, interphase thickness almost constant; however, r...