Browsing Chemical Engineering by Subject "Atomic charges"
Now showing items 1-1 of 1
-
The impact of charges in force field parameterization for molecular dynamics simulations of deep eutectic solvents
( Elsevier , 2015 , Article)The nanoscopic characteristics and macroscopic physicochemical properties of choline chloride:levulinic acid (1:2 mole ratio) deep eutectic solvent are analyzed from molecular dynamics simulations. Considering the ionic ...