Chemical Physics Letters, Vol.669, 218-223, 2017
Ginzburg-Landau free energy for molecular fluids: Determination and coarse-graining
Using molecular simulation, we determine Ginzburg-Landau free energy functions for molecular fluids. To this aim, we extend the Expanded Wang-Landau method to calculate the partition functions, number distributions and Landau free energies for Ar,CO2 and H2O. We then parametrize a coarse-grained free energy function of the density order parameter and assess the performance of this free energy function on its ability to model the onset of criticality in these systems, The resulting parameters can be readily used in hybrid atomisticicontinuum simulations that connect the microscopic and mesoscopic length scales. (C) 2016 Elsevier B.V. All rights reserved.
Keywords:Ginzburg-Landau free energy;Argon;Carbon dioxide;Water;Mean-field theory;Wang-Landau sampling