Pioneering  Molecular Dynamics Simulations in the Field of Solid State Ionics

kd3 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

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