Comparison of the GAFF, OPLSAA and CHARMM27 Force Field for the Reproduction of the Thermodynamics Properties of Furfural, 2-Methylfuran, 2,5-Dimethylfuran and 5-Hydroxymethylfurfural

Abstract The biofuels 2-methylfuran and 2,5-dimethylfuran, derived from furfural and 5-hydroxymethylfurfural, have a high potential to be used as clean and sustainable energy resources. As a consequence, investigating the properties of these compounds using molecular simulations is getting more important. In this work, we evaluated the widely used force fields OPLS-AA, GAFF and CHARMM27 regarding their ability to correctly reproduce the thermodynamic properties of these bio-masses and bio-fuels. We therefore performed Gibbs Ensemble Monte Carlo and molecular dynamics simulations to compute liquid density and vapor liquid equilibria properties of these bio-compounds. Subsequently, the obtained results are compared with experimental data and correlations by the PC-SAFT equation of state. Notably, the reported data create a basis for selecting an appropriate model or modifying the available force fields for further investigations.