Abstract
Classical molecular dynamics have been carried out in order to study the proton-transfer feasibility in immobilized imidazole arrays, taking into account their applications in new polymer electrolyte membrane fuel cells. The resulting trajectories have been analyzed with respect to the ability of forming hydrogen bonds, considering the angle distribution between the proton donor and acceptor groups. The dependence of the hydrogen-bond network is studied with respect to the variations of temperature, density of imidazole groups, and spacer lengths. According to the results, arrays of alkyl-imidazole molecules with three mobile CH(2) groups are the most favorable to a proton-transfer reaction. Regarding the alkyl-imidazole density, no significant difference for the arrays with a spacing of 6 or 7 A between the alkyl-imidazole molecules could be observed, whereas the 10 A array presents a lower probability of a proton transfer. The optimal arrangement of the investigated systems is a spacing of 6 A and a flexible chain length of three CH(2) groups. These results confirm previous experimental and simulation analyses.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
