Molecular dynamics simulation of heat conduction through a molecular chain

The Journal of Physical Chemistry. a
C SchröderD Schwarzer

Abstract

This work deals with a molecular dynamics simulation analysis of the intramolecular vibrational energy transfer in a system of two chromophores, azulene and anthracene, bridged by an aliphatic chain and is motivated by corresponding laser experiments. After selective excitation of the azulene chromophore, the subsequent intramolecular vibrational energy redistribution is monitored by analyzing the transient temperatures of the two chromophores and the chain between them. The main focus concerns the heat conduction process in the chain. Therefore, the chain length was varied from 0 to 19 CH(2) units. In addition, methoxymethyl, 1,2-dimethoxyethyl, and a thiomethoxymethyl chains were studied. The investigation of the intramolecular vibrational energy process was decomposed into a temporal analysis and a spatial analysis. For short alkyl chains, the time constant of energy relaxation increases proportionally to the chain length. However, for longer chains, the time constant characterizing the energy decay of the azulene chromophore saturates and becomes independent of the chain length. This behavior is consistent with experimental findings. The spatial analysis shows more or less exponential decay of the temperature along the chai...Continue Reading

References

Jan 1, 1994·Annual Review of Physical Chemistry·J C OwrutskyR M Hochstrasser
Aug 16, 2000·Proceedings of the National Academy of Sciences of the United States of America·R González-LuqueM Olivucci
Jun 21, 2001·Physical Review Letters·A Dhar
Jul 25, 2007·Proceedings of the National Academy of Sciences of the United States of America·Virgiliu BotanPeter Hamm
Mar 19, 2008·The Journal of Physical Chemistry. a·Jeffrey A CarterDana D Dlott

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Citations

May 5, 2012·Physical Chemistry Chemical Physics : PCCP·Zhiwei LinIgor V Rubtsov
Feb 7, 2012·Proceedings of the National Academy of Sciences of the United States of America·Zhiwei Lin, Igor V Rubtsov
Dec 2, 2011·The Journal of Chemical Physics·Miguel Angel SolerAlberto Requena
Mar 10, 2015·Annual Review of Physical Chemistry·Natalia I Rubtsova, Igor V Rubtsov
Jan 13, 2015·The Journal of Chemical Physics·Arkady A KurnosovAlexander L Burin
May 25, 2013·The Journal of Physical Chemistry. B·David M Leitner
May 6, 2015·The Journal of Physical Chemistry. B·Yuankai YueIgor V Rubtsov
Apr 5, 2014·The Journal of Physical Chemistry. B·Natalia I RubtsovaIgor V Rubtsov

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