Abstract
The aim of this study is refinement of proton(s) hopping rate by applying new model for Molecular Dynamics (MD) calculation with Empirical Valence Bond (EVB) method. The overview about this new model is an acceptor selection method based on energy prediction instead of the one based on distance. The effect of water molecules outside the Eigen cation was mainly considered in this new model. Then, energy estimation and comparison to presumed hoping states were done before acceptor selection. After energy estimation, the water for lower energy state was chosen as the proton acceptor. In this model, the microenvironment interaction to the formation of the cluster and proton hopping were reasonably expressed as an actual condition. This procedure was applied for proton hopping. The total number of cluster formation and cancel were also analyzed.
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 callMore From: The Proceedings of Mechanical Engineering Congress, Japan
Disclaimer: 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.
