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Static structure and ionic transport in molten AgBr and AgCl

Autor
Tasseven, Ç.; Trullas, J.; Alcaraz, O.; Silbert, M.; Giro, A.
Tipus d'activitat
Article en revista
Revista
Journal of chemical physics
Data de publicació
1997-05-01
Volum
106
Número
17
Pàgina inicial
7286
Pàgina final
7294
DOI
https://doi.org/10.1063/1.473690 Obrir en finestra nova
Repositori
http://hdl.handle.net/2117/10230 Obrir en finestra nova
URL
http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=JCPSA6000106000017007286000001&idtype=cvips&prog=normal&doi=10.1063/1.473690 Obrir en finestra nova
Resum
The static structure of molten AgBr and AgCl have been calculated using the hypernetted chain theory of liquids (HNC) and molecular dynamics simulations (MD) with effective potentials based on the functional form originally proposed by Vashishta and Rahman [Phys. Rev. Lett. 40, 1337 (1978)] to study a-AgI. The HNC and MD are in good agreement among themselves as well as in good qualitative agreement with experiment. MD simulations have been also used to calculate the time correlation functions a...
Citació
Tasseven, Ç. [et al.]. Static structure and ionic transport in molten AgBr and AgCl. "The Journal of Chemical Physics", 1997, vol. 106, núm. 17, p. 7286-7294.
Paraules clau
Diffusion Molecular Dynamics Correlation Functions Ionic Conductivity Ionic Liquids
Grup de recerca
FIPACOM - First-principles approaches to condensed matter physics: quantum effects and complexity
SC-SIMBIO - Sistemes complexos. Simulació discreta de materials i de sistemes biològics

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