Skip to main content
Article
Non-equilibrium behavior of equilibrium reservoirs in molecular simulations
International Journal of Numerical Methods in Fluids (2005)
  • Alejandro Garcia, San Jose State University
  • Martin Tysanner, San Jose State University
Abstract
We explore two widely used algorithms for fluid reservoirs in molecular simulations and demonstrate that they may induce non-physical non-equilibrium effects, even in systems that should be at equilibrium. For example, correlations of momentum and density fluctuations lead to a bias in the mean fluid velocity when measured as the mean over samples of instantaneous fluid velocity. The non-physical behavior is entirely computational in origin and is an instance of a more general issue in molecular simulations: a failure to correctly model stochastic properties may induce non-equilibrium behavior that does not exist in the corresponding physical system. Finally, we demonstrate that simple algorithm corrections eliminate this artifact.
Keywords
  • non-equilibrium,
  • molecular simulations
Publication Date
2005
Citation Information
Alejandro Garcia and Martin Tysanner. "Non-equilibrium behavior of equilibrium reservoirs in molecular simulations" International Journal of Numerical Methods in Fluids Vol. 48 (2005)
Available at: http://works.bepress.com/alejandro_garcia1/21/