Paper Citing NAMD - Abstract
De Fabritiis, G.; Serrano, M.; Delgado-Buscalioni, R.; Coveney, P. V.
Fluctuating hydrodynamic modeling of fluids at the nanoscale
PHYSICAL REVIEW E, 75 Art. No. 026307, FEB 2007
A good representation of mesoscopic fluids is required to combine with molecular simulations at larger length and time scales [De Fabritiis , Phys. Rev. Lett. 97, 134501 (2006)]. However, accurate computational models of the hydrodynamics of nanoscale molecular assemblies are lacking, at least in part because of the stochastic character of the underlying fluctuating hydrodynamic equations. Here we derive a finite volume discretization of the compressible isothermal fluctuating hydrodynamic equations over a regular grid in the Eulerian reference system. We apply it to fluids such as argon at arbitrary densities and water under ambient conditions. To that end, molecular dynamics simulations are used to derive the required fluid properties. The equilibrium state of the model is shown to be thermodynamically consistent and correctly reproduces linear hydrodynamics including relaxation of sound and shear modes. We also consider nonequilibrium states involving diffusion and convection in cavities with no-slip boundary conditions.
