Low-mass molecular dynamics simulation for configurational sampling enhancement: More evidence and theoretical explanation
- Yuan-Ping Pang
- Biochemistry and biophysics reports
Stokes±Einstein behaviour at the molecular level is investigated by simulating water at dierent temperatures and by simulating `water' models with dierent mass distributions. When combining Stokes' law for the viscosity with Einstein's formula for the diusivity, an expression for the product of these quantities is obtained, which shows that the product of diusivity and viscosity should be independent of the mass distribution and positively proportional to the temperature. Using both, equilibrium and non-equilibrium simulation techniques to compute the viscosity slight deviation from Stokes±Einstein behaviour was found for the `water' models and temperatures investigated. Non-equilibrium simulation seems to yield systematically lower values for the viscosity than the equilibrium simulation. Ó 2001 Elsevier Science B.V. All rights reserved.