Multiple histogram reweighting method for the surface tension calculation.
The multiple histogram reweighting method takes advantage of calculating ensemble averages over a range of thermodynamic conditions without performing a molecular simulation at each thermodynamic point. We show that this method can easily be extended to the calculation of the surface tension. We develop a new methodology called multiple histogram reweighting with slab decomposition based on the decomposition of the system into slabs along the direction normal to the interface. The surface tension is then calculated from local values of the chemical potential and of the configurational energy using Monte Carlo (MC) simulations. We show that this methodology gives surface tension values in excellent agreement with experiments and with standard NVT MC simulations in the case of the liquid-vapor interface of carbon dioxide.
Ghoufi
A
A
IFP, Rueil Malmaison Cedex, France.
Goujon
F
F
Lachet
V
V
Malfreyt
P
P