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

Author
Ortiz de Urbina, J.; Sese, G.
Type of activity
Presentation of work at congresses
Name of edition
7th. International Discussion Meeting on Relaxations in Complex Systems
Date of publication
2013
Presentation's date
2013-07-26
Book of congress proceedings
7th International Discussion Meeting on Relaxations inComplex Systems
First page
220
Last page
220
URL
https://mie.esab.upc.es/7idmrcs/abstracts.html?s=MA Open in new window
Abstract
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...
Keywords
Monohydric alcohols, dielectric properties, hydrogen bonds.
Group of research
SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

Participants

  • Ortiz de Urbina Viade, Jordi  (author and speaker )
  • Sese Castel, Gemma  (author and speaker )