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Influence of hydrogen bonds and temperature in dielectric properties by computer simulations

Autor
Ortiz de Urbina, J.; Sese, G.
Tipus d'activitat
Presentació treball a congrés
Nom de l'edició
7th. International Discussion Meeting on Relaxations in Complex Systems
Any de l'edició
2013
Data de presentació
2013-07-26
Llibre d'actes
7th International Discussion Meeting on Relaxations inComplex Systems
Pàgina inicial
220
Pàgina final
220
URL
https://mie.esab.upc.es/7idmrcs/abstracts.html?s=MA Obrir en finestra nova
Resum
Dielectric properties have been evaluated from Molecular Dynamics simulations on two model systems. One of them mimics methanol. The microscopic model of the second one differs from the former on the ability to set up hydrogen bonds. Both of them have the same molecular dipole moment. Overall dipole moment correlation functions have been obtained, as well as their self and distinct contributions. At room temperature, suppression of hydrogen bonds results in significantly shorter relaxation times...
Paraules clau
Monohydric alcohols, dielectric properties, hydrogen bonds.
Grup de recerca
SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

Participants