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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

Sahar Rabet, G. Raabe

2021Fluid Phase Equilibria15 citationsDOI

Topics & Concepts

ChemistryFurfuralForce field (fiction)ThermodynamicsMolecular dynamicsMonte Carlo methodHydroxymethylfurfuralEquation of stateComputational chemistryOrganic chemistryPhysicsStatisticsMathematicsQuantum mechanicsCatalysisCatalysis for Biomass ConversionPhase Equilibria and ThermodynamicsProcess Optimization and Integration
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 | Litcius