The diffusion mechanism of an excess proton in imidazole molecule chains: First results of an ab initio molecular dynamics study

Solid State Ionics

Volumn 145, Issue 1-4, 2001, Pages 437-443

  Munch W ^a   Kreuer, K D ^a   Silvestri, W ^a   Maier, J ^a   Seifert, G ^b  

^a MAX PLANCK INSTITUT FÜR FESTKÖRPERFORSCHUNG   (Germany)

^b UNIVERSITY OF PADERBORN   (Germany)

Author keywords

Ab initio molecular dynamics; Imidazole; Numerical simulations; Proton conductivity; Proton diffusion mechanism

Indexed keywords

BOUNDARY CONDITIONS; COMPUTER SIMULATION; MOLECULAR DYNAMICS; MOLECULAR ORIENTATION; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PROTONS;

COOPERATIVE REORIENTATIONS; PROTON TRANSFER;

DIFFUSION;

EID: 0035546201     PISSN: 01672738     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0167-2738(01)00941-9     Document Type: Conference Paper

References (22)