PROTON-TRANSFER IN THE 3-DIMENSIONAL HYDROGEN-BOND NETWORK OF THE HIGH-TEMPERATURE PHASE OF CSHSO4 - A MOLECULAR-DYNAMICS STUDY

CsHSO4 is characterized by a disordered hydrogen bond network in which proton transport occurs by a mechanism involving proton transfer betw een neighboring SO4-tetrahedra and tetrahedra reorientation. A molecul ar dynamics simulation is carried out to study proton diffusion in thi s context, in particular with respect to the detection of collective b ehavior due to proton-proton interactions. This simulation is meant to provide insight into protonic transport including the creation of pro tonic charge carriers (self-dissociation), the mobility of charge carr iers, and possible collective phenomena.