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Classical and first principles molecular dynamics simulations: applications to ionic systems

Seminário do GFM
CIUL, B1-01
2008-02-13 14:30 .. 15:30
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by Nuno Galamba (GFMUL, Portugal)

A microscopic understanding of many properties of ionic liquids is still lacking. Examples include both equilibrium and nonequilibrium properties. Experimental results obtained by different groups and methods are sometimes found in disagreement beyond claimed accuracy and ionic systems theories frequently fail to resolve those differences. In this talk we introduce both the methods of Classical and First Principles Hellmann-Feynman molecular dynamics, and the way these can be used to study specific properties of ionic liquids pointing out the merits and limitations of both approaches. Results recently obtained for molten NaCl and NaI will be presented as well as ongoing studies in the Grupo de Física-Matemática da Universidade de Lisboa, using these methods.