A molecular dynamics study of the high proton conducting phase of CsHSO4

Autor:	Joachim Maier, W. Münch, Klaus-Dieter Kreuer, U. Traub
Rok vydání:	1995
Předmět:	Proton Hydrogen bond Enthalpy Inorganic chemistry General Chemistry Condensed Matter Physics Molecular dynamics chemistry.chemical_compound chemistry Chemical physics Lattice (order) Tetrahedron Ionic conductivity General Materials Science Sulfate
Zdroj:	Solid State Ionics. 77:10-14
ISSN:	0167-2738
DOI:	10.1016/0167-2738(95)00045-8
Popis:	The results of a molecular dynamics study of the high temperature phase of CsHSO 4 are presented. The estimated sulfate tetrahedra reorientation rate, and rate and activation enthalpy of the proton transfer are found to be in reasonable agreement with experimental results despite neglecting effects of hydrogen bonds on the dynamics of the host lattice.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::813481bddd359ee92540b27271b14219 https://doi.org/10.1016/0167-2738(95)00045-8 Zobrazit plný text záznamu Full Text from ScienceDirect