(592f) Molecular Dynamics Simulation of Binary and Ternary Deep Eutectic Solvents
AIChE Annual Meeting
2016
2016 AIChE Annual Meeting
Innovations of Green Process Engineering for Sustainable Energy and Environment
Ionic Liquids: Thermodynamics and Properties
Wednesday, November 16, 2016 - 4:50pm to 5:09pm
This work seeks to characterize environmentally benign, non-toxic, tunable DES through a combination of experimentation and molecular modeling and simulation. In particular, molecular dynamics (MD) simulations are used to compute densities, coefficients of thermal expansion, and Hildebrand solubility parameters for various binary and ternary DES, comprised of mixtures of choline chloride, urea, and glycerol. Simulation predictions of density compare well to experimental measurements. In addition, radial distribution functions (RDF) are computed to interpret the local fluid structure. RDF analysis highlights several interesting comparisons (based on composition) between urea and glycerol as hydrogen bond donors (interacting with choline and chloride) within DES, as well as unique hydrogen bonding between urea and glycerol molecules within the DES mixture.