(462i) Electrical Conductivities of Binary and Ternary Deep Eutectic Solvents Via Molecular Simulation
- Conference: AIChE Annual Meeting
- Year: 2018
- Proceeding: 2018 AIChE Annual Meeting
- Group: Topical Conference: Innovations of Green Process Engineering for Sustainable Energy and Environment
Wednesday, October 31, 2018 - 10:00am-10:15am
This work seeks to characterize environmentally benign, non-toxic, tunable DES through molecular simulation. In particular, molecular dynamics (MD) simulations are used to compute electrical conductivities for various binary and ternary DES, comprised of mixtures of choline chloride, urea, and glycerol. Electrical conductivities are calculated by two approaches: 1.) via post-processing of mean-squared displacement data from conventional MD simulations and 2.) on-the-fly during the course of an MD simulation. This latter on-the-fly approach involves the development of a new computational method within the popular open-source MD code, LAMMPS, developed by Sandia National Laboratories. Comparisons of computed electrical conductivities between the two approaches for NaCl/H2O mixtures are presented for benchmarking against experimental data, along with new predictions for various binary and ternary DES. Comparison against electrical conductivities of conventional battery solvents are made, too.