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The diffusion mechanism of an excess proton in imidazole molecule chains is studied by Car–Parrinello-type ab initio molecular dynamics simulations. The diffusion process is described by a Grotthuss mechanism (structure diffusion) involving proton transfer and local rather than long-range cooperative reorientation of the imidazole chain. At T=390 K, the proton transfer step is found to be fast with...
Quantum molecular dynamics simulations have been carried out to calculate the diffusion coefficients and the activation energies of protonic defects in BaCeO 3 , BaZrO 3 , SrTiO 3 and CaTiO 3 . The calculated activation energies are in agreement with experimental data within statistical uncertainty. The activation energy for proton transfer is found to be significantly...
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