Predicting Gaseous Solute Diffusion in Viscous Multivalent Ionic Liquid Solvents
Feranmi V. Olowookere,
C. Heath Turner
Abstract:Calculating solute diffusion in dense, viscous solvents
can be
particularly challenging in molecular dynamics simulations due to
the long time scales involved. Here, a new scaling approach is developed
for predicting solute diffusion based on analyses of CO2 and SO2 diffusion in two different multivalent ionic
liquid solvents. Various scaling approaches are initially evaluated,
including single and separate thermostats for the solute and solvent,
as well as the application of the Arrhenius relationship and the… Show more
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