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Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
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Molecular dynamics simulation of heat conduction through a molecular chain

Christian Schröder1, Vyacheslav Vikhrenko, Dirk Schwarzer

  • 1Institute of Computational Biological Chemistry, University of Vienna, Vienna, Austria. christian@mdy.univie.ac.at

The Journal of Physical Chemistry. A
|November 26, 2009
PubMed
Summary

Molecular dynamics simulations reveal how energy moves through molecular chains. For longer chains, energy transfer from azulene to anthracene saturates, showing significant boundary effects.

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