Computation of the temperature dependence of the heat capacity of complex molecular systems using random color noise

Sahin Buyukdagli*, Alexander V. Savin, Bambi Hu

*Corresponding author for this work

Research output: Contribution to journalJournal articlepeer-review

14 Citations (Scopus)

Abstract

We propose a method for computing the temperature dependence of the heat capacity in complex molecular systems. The proposed scheme is based on the use of the Langevin equation with low-frequency color noise. We obtain the temperature dependence of the correlation time of random noises, which enables us to model the partial thermalization of high-frequency vibrations. This purely quantum effect is responsible for the decreasing behavior of the specific heat c (T) in the low-temperature regime. By applying the method to carbon nanotubes and polyethylene molecules, we show that the consideration of the color noise in the Langevin equation allows us to reproduce the temperature evolution of the specific heat with a good accuracy.

Original languageEnglish
Article number066702
Number of pages13
JournalPhysical Review E
Volume78
Issue number6
DOIs
Publication statusPublished - 18 Dec 2008

Scopus Subject Areas

  • Statistical and Nonlinear Physics
  • Statistics and Probability
  • Condensed Matter Physics

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