Effect of Hydrogen Bonds on Structures and Glass Transition Temperatures of Maleimide–Isobutene Alternating Copolymers: Molecular Dynamics Simulation Study

Abstract The objective of this paper is to use molecular dynamics (MD) simulation to study the influence of hydrogen bonding on the structure and glass transition temperature (Tg) of maleimide–isobutene alternating copolymers (poly(RMI‐alt‐IB)), a promising material used in the optoelectronics industry. The Tg obtained by MD simulation shows that the incorporation of hydrogen bonding increased the Tg for 48 K. The static and dynamic properties of poly(RMI‐alt‐IB)s are examined in this study. All the results prove that intermolecular CO…HO is the main hydrogen bond in the copolymers, while negligible intramolecular hydrogen bonding is observed. The segmental mobility and chain mobility are decreased because of the existance of the hydrogen bonds. magnified image