Effect of particle-hole symmetry on the behavior of tracer and jump diffusion coefficients

Phys Rev E Stat Nonlin Soft Matter Phys. 2013 May;87(5):052101. doi: 10.1103/PhysRevE.87.052101. Epub 2013 May 2.

Abstract

This paper analyzes the effect of particle-hole symmetry on the behavior of the tracer diffusion coefficient as well as the jump diffusion coefficient. The coefficients are obtained by performing a random walk of individual atoms in a two-dimensional square lattice at monolayer, using the n-fold way Monte Carlo simulation. Different hopping mechanisms have been introduced to study the effect of particle-hole symmetry. For hopping kinetics where the initial-state interactions are involved, the diffusion coefficient at high coverage falls several orders of magnitude due to the effect of particle-hole symmetry. For hopping kinetics where the final-state interactions are present, the effect is the opposite. For those involving both initial- and final-state interactions, like the so-called interaction kinetics, the effect of particle-hole symmetry is also discussed. This effect seems to be critical for repulsive lateral interactions, for which the behavior of the diffusion coefficients is modified by introducing the particle-hole symmetry condition.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Computer Simulation
  • Diffusion*
  • Models, Chemical*
  • Models, Molecular*
  • Models, Statistical*
  • Monte Carlo Method*
  • Particle Size
  • Quantum Theory*