MolMod Database

The MolMod database (http://molmod.boltzmann-zuse.de/) is developed by the Boltzmann-Zuse Society of Computational Molecular Engineering. The molecular models in the MolMod database are force fields for low-molecular fluids, consisting of Lennard-Jones 12-6 interaction sites, point charges, point dipoles, and point quadrupoles. The models are rigid. All models were tested and found to be suited for representing thermodynamic properties of fluids.

The models of the pure substances that are included in the database were generally optimised such as to yield good representations of experimental data of the vapour–liquid equilibrium with a focus on the vapour pressure and the saturated liquid density. In many cases, the models also yield good predictions of caloric, transport, and interfacial properties of the pure fluids. For all models, references to the original works in which they were developed are provided. The models can be used straightforwardly for predictions of properties of fluid mixtures using established combination rules. Input errors are a major source of errors in simulations. The MolMod database contributes to reducing such errors.