Pioneering  Molecular Dynamics Simulations in the Field of Solid State Ionics

One of the scarce cases of structural proton diffusion: the diffusion of protonic defects within the hydrogen bond network of imidazole.

W. Münch, K. D. Kreuer, U. Traub, and J. Maier 
A molecular dynamics study of the high proton conducting phase of CsHSO₄ 
Solid State Ionics 77, 10–14 (1995). 
DOI: 10.1016/0167-2738(95)00045-8

W. Münch, G. Seifert, K.-D. Kreuer, and J. Maier 
A quantum molecular dynamics study of proton conduction phenomena in BaCeO₃ 
Solid State Ionics 86–88, 647–652 (1996). 
DOI: 10.1016/0167-2738(96)00229-9

W. Münch, K.-D. Kreuer, U. Traub, and J. Maier 
Proton transfer in the three-dimensional hydrogen bond network of the high temperature phase of CsHSO₄: A molecular dynamics study 
Journal of Molecular Structure 381, 1–8 (1996). 
DOI: 10.1016/0022-2860(95)09189-0

W. Münch, G. Seifert, K.-D. Kreuer, and J. Maier 
A quantum molecular dynamics study of the cubic phase of BaTiO₃ and BaZrO₃ 
Solid State Ionics 97, 39–44 (1997). 
DOI: 10.1016/S0167-2738(97)00085-4

W. Münch, K. D. Kreuer, and J. Maier 
Comparison of Proton Migration Energies of the Perovskites BaTiO₃, BaZrO₃, and BaCeO₃ by Quantum Molecular Dynamics 
In Solid Oxide Fuel Cells V, U. Stimming, S. C. Singhal, H. Tagawa, and W. Lehnert, eds., Vol. PV 97-40, The Electrochemical Society, Pennington, NJ, 1997, pages 1203–1212.

W. Münch, K.-D. Kreuer, G. Seifert, and J. Maier 
A quantum molecular dynamics study of proton diffusion in SrTiO₃ and CaTiO₃ 
Solid State Ionics 125, 39–45 (1999). 
DOI: 10.1016/S0167-2738(99)00156-3

W. Münch, K.-D. Kreuer, St. Adams, G. Seifert, and J. Maier 
The Relation between Crystal Structure and the Formation and Mobility of Protonic Charge Carriers in Perovskite-Type Oxides: A Case Study of Y-Doped BaCeO₃ and SrCeO₃ 
Phase Transitions 68(3), 567–586 (1999). 
DOI: 10.1080/01411599908224535

W. Münch, K.-D. Kreuer, G. Seifert, and J. Maier 
Proton diffusion in perovskites: comparison between BaCeO₃, BaZrO₃, SrTiO₃, and CaTiO₃ using quantum molecular dynamics 
Solid State Ionics 136–137, 183–189 (2000). 
DOI: 10.1016/S0167-2738(00)00304-0

W. Münch, K.-D. Kreuer, W. Silvestri, J. Maier, and G. Seifert 
The diffusion mechanism of an excess proton in imidazole molecule chains: first results of an ab initio molecular dynamics study 
Solid State Ionics 145, 437–443 (2001). 
DOI: 10.1016/S0167-2738(01)00941-9

L. Vilciauskas, M. E. Tuckerman, G. Bester, S. J. Paddison, and K.-D. Kreuer 
The mechanism of proton conduction in phosphoric acid 
Nature Chemistry 4(6), 461–466 (2012). 
DOI: doi:10.1038/nchem.1329

L. Vilciauskas, C. C. de Araujo, and K.-D. Kreuer 
Proton conductivity and diffusion in molten phosphinic acid (H₃PO₂): The last member of the phosphorus oxoacid proton conductor family 
Solid State Ionics 212, 6–9 (2012). 
DOI: 10.1016/j.ssi.2012.02.019

L. Vilciauskas, M. E. Tuckerman, J. P. Melchior, G. Bester, and K.-D. Kreuer 
First principles molecular dynamics study of proton dynamics and transport in phosphoric acid/Imidazolemidazole (2:1) system 
Solid State Ionics 252, 34–39 (2013). 
DOI: 10.1016/j.ssi.2013.07.003