Russian Journal of Physical Chemistry B

, Volume 3, Issue 3, pp 415–419 | Cite as

The thermodynamic characteristics of the rupture of a Morse lattice

  • V. N. Likhachev
  • T. Yu. Astakhova
  • G. A. Vinogradov
Elementary Physicochemical Processes
  • 28 Downloads

Abstract

We consider the thermodynamic characteristics of the rupture of a one-dimensional lattice with the Morse interaction potential between neighboring particles. The description is given in terms of the Gibbs canonical distribution. Equations for partition functions corresponding to states with equal bond lengths and one broken bond were obtained in the quasi-harmonic low-temperature approximation. The ratios between these partition functions allow lattice lifetimes in both states to be estimated. The approximation used corresponds to a substantially truncated phase space volume, when states other than those in the immediate vicinity of potential energy minima are excluded from consideration. Nevertheless, satisfactory agreement between analytic equations and molecular dynamics simulation results was obtained for the number of particles in the Morse lattice N = 10.

Keywords

Partition Function Thermodynamic Characteristic Canonical Ensemble Break State Break Bond 

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Copyright information

© Pleiades Publishing, Ltd. 2009

Authors and Affiliations

  • V. N. Likhachev
    • 1
  • T. Yu. Astakhova
    • 1
  • G. A. Vinogradov
    • 1
  1. 1.Emanuel Institute of Biochemical PhysicsRussian Academy of SciencesMoscowRussia

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