Non-equilibrium behavior of equilibrium reservoirs in molecular simulationsInternational Journal of Numerical Methods in Fluids (2005)
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.
- molecular simulations
Citation InformationAlejandro 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/