Are all-atom any better than united-atom force fields for the description of liquid properties of alkanes?
Guilherme Carneiro Queiroz da Silva, Gabriel M. Silva, Frederico W. Tavares, Felipe P. Fleming, Bruno A. C. Horta
Topics & Concepts
AlkaneForce field (fiction)ThermodynamicsContext (archaeology)Atom (system on chip)OctaneChemistryOPLSMoleculeComputational chemistryMaterials scienceOrganic chemistryPhysicsComputer scienceHydrocarbonHydrogen bondBiologyPaleontologyEmbedded systemQuantum mechanicsPhase Equilibria and ThermodynamicsThermodynamic properties of mixturesNMR spectroscopy and applications