  Molecular modelling and simulation of the surface tension of fluids with
force fields is discussed. 29 real fluids are studied, including nitrogen,
oxygen, carbon dioxide, carbon monoxide, fluorine, chlorine, bromine, iodine,
ethane, ethylene, acetylene, propyne, propylene, propadiene, carbon disulfide,
sulfur hexafluoride, and many refrigerants. The fluids are represented by
two-centre Lennard-Jones plus point quadrupole models from the literature.
These models were adjusted only to experimental data of the vapour pressure and
saturated liquid density so that the results for the surface tension are
predictions. The deviations between the predictions and experimental data for
the surface tension are of the order of 20 percent. The surface tension is
usually overestimated by the models. For further improvements, data on the
surface tension can be included in the model development. A suitable strategy
for this is multi-criteria optimization based on Pareto sets. This is
demonstrated using the model for carbon dioxide as an example.

Computational Physics;Soft Condensed Matter;Computational Engineering, Finance, and Science