Enhancing performance of ionic liquid property prediction with molecular dynamics.

Ionic Liquids;Molecular dynamics;Property Prediction

Trisha H. Patel

University:University of Louisville

Department:Chemical Engineering

关键词: Ionic Liquids;    Molecular dynamics;    Property Prediction;   

Others  :  https://ir.library.louisville.edu/cgi/viewcontent.cgi?article=4104&context=etd

美国|英语

来源: The Universite of Louisville's Institutional Repository

【 摘 要 】

Molecular dynamics have been used to predict thermodynamic and transport properties of eight room-temperature ionic liquids. Simulation parameters including box size and van der Waals cutoffs were varied. The density, heat capacity, and self-diffusion coefficients of the ionic liquids were computed and compared to experimental data and to previously published simulations. Predicted properties were generally close to their experimentally observed values. It was determined that the prediction of ionic liquid properties via molecular dynamics simulations could be accelerated several-fold by using less stringent integration parameters and smaller simulation sizes. The properties of density and heat capacity did not change significantly even with the least computationally expensive parameters tested, whereas diffusion coefficients were impacted by smaller box sizes. These results indicate that several important properties of ionic liquids can be predicted much more quickly than previously thought, thus improving large-scale computational screening of ionic liquids and other novel solvents.[JW1] [JW1]Andrew informed me this will have to be trimmed to 150 words. So I reduced its size.