Date on Master's Thesis/Doctoral Dissertation
5-2018
Document Type
Master's Thesis
Degree Name
M. Eng.
Department
Chemical Engineering
Committee Chair
Jaeger, Vance W.
Committee Co-Chair (if applicable)
Thompson, Angela K.
Committee Member
Thompson, Angela K.
Committee Member
Watters, James C.
Author's Keywords
Ionic Liquids; Molecular dynamics; Property Prediction
Abstract
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.
Recommended Citation
Patel, Trisha H., "Enhancing performance of ionic liquid property prediction with molecular dynamics." (2018). Electronic Theses and Dissertations. Paper 2891.
https://doi.org/10.18297/etd/2891
