▎ 摘　　要

Chitosan has been considered attractive in polymer electrolyte membrane fuel cells (PEMFCs) due to its excellent film forming and fuel barrier properties. Reflecting the limitation of its low proton conductivity, various materials were used to improve the proton conductivity of chitosan, through combination with inorganic materials like graphene oxide. We present an ideal molecular model for bio-nanocomposites and their mechanism of proton conductivity in PEMFCs. In this study, the diffusion behavior of hydronium ions in chitosan/graphene complex systems at various temperatures, concentrations and pH values were studied systematically using 3 ns long molecular dynamics (MD) simulations with an aim to provide the mechanisms of proton conductivity of chitosan/graphene composite at an atomistic scale. Various amounts of water content (10%, 20%, 30% and 40%), pH values (achieved by adjusting the protonation degree of amino groups of chitosan by 20%, 40%, 60%, 80% and 100%) and numbers of graphene sheets (1, 2, and 3) were considered during MD simulations at 4 temperatures (298 K, 320 K, 340 K and 360 K). Our results indicated that the chitosan system containing 40% water was the most suitable polymer electrolyte membrane and temperature was a key factor affecting diffusion proton. Adding graphene to the chitosan system and adjusting the pH values of chitosan were demonstrated to have a significant effect on improving the proton conductivity of the membrane. (C) 2020 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.