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Molecular modelling and simulation of the surface tension of fluids withforce 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 bytwo-centre Lennard-Jones plus point quadrupole models from the literature.These models were adjusted only to experimental data of the vapour pressure andsaturated liquid density so that the results for the surface tension arepredictions. The deviations between the predictions and experimental data forthe surface tension are of the order of 20 percent. The surface tension isusually overestimated by the models. For further improvements, data on thesurface tension can be included in the model development. A suitable strategyfor this is multi-criteria optimization based on Pareto sets. This isdemonstrated using the model for carbon dioxide as an example.

Molecular modelling and simulation of the surface tension of real quadrupolar fluids