Abstract
The thesis investigates the proton diffusion phenomenon between anode catalyst and anode electrode in enzymatic biofuel cell. The difference of enzymatic biofuel cell and conventional fuel cell is the catalyst. Biofuel uses bio-molecule as catalyst instead of the noble metal like platinum. Proton and electrons are easy to dissipate in solution because the electrode and catalyst are immersing in neutral electrolyte solution. It is an important segment to collect proton and electrons effectively. In order to investigate the diffusion phenomenon of proton between electrode and catalyst, the molecular dynamics simulations was employed to observe the motions of proton at anode and the effects of other molecules was also studied. At last, the diffusivity and conductivity of proton was estimated from the molecular information obtained after simulations.