Ab initio molecular dynamics (AIMD) simulations are applied to the study of proton transport in solid state maleimide. The AIMD simulations reproduce correctly the structural and energetic characteristics. The simulations reveal the direct proton hopping between two maleimide molecules, and the proton hopping frequency is evaluated. The temperature dependence of proton hopping frequency obeys the Arrhenius activation process with an activation energy of 4.39 kcal mol−1. Finally, it is proposed that maleimide is a potential building block for the design of high-temperature proton exchange membranes.
