Improved liquid viscosity prediction with the novel TLVMie force field for branched hydrocarbons

Abstract

The recently developed TLVMie (Transferable Liquid Viscosity Mie) force field for accurate estimation of liquid viscosity and density from standardized molecular simulation is extended to include compounds containing alkyl branching. The prediction capability is evaluated with 49 branched alkanes and 6 branched alkylbenzenes. Performance is compared to: experimental data for compounds outside the training set used to parameterize the model, molecular simulation using the MiPPE and TraPPE force fields, and existing group contribution and corresponding states methods. Experimental saturated liquid densities are predicted to within 0.42% average absolute error and saturated liquid viscosities are reproduced with an average absolute error of 5.7%. Viscosity prediction accuracy is shown to be superior to existing techniques while also being more transferable to compounds or conditions with little experimental data.