resumo
Structural, thermal, and dynamic properties of four deep eutectic solvents comprising choline chloride paired with ortho-phenolic derivative hydrogen-bond donors were probed using experiments and molecular simulations. The hydrogen-bond donors include phenol, catechol, o-chlorophenol, and o-cresol, in a 3:1 mixture with the hydrogen-bond acceptor choline chloride. Density, viscosity, and pulsed-field gradient NMR diffusivity measurements were conducted over a range of temperatures. Classical and ab initio molecular dynamics simulation results match experimental data reasonably well. The simulation results were then used to perform a more detailed analysis of the local structure and dynamics of these systems.
palavras-chave
MOLECULAR-DYNAMICS; IONIC LIQUIDS; INITIAL CONFIGURATIONS; WATER-CONTENT; FORCE-FIELD; CO2; MICROEXTRACTION; SOLUBILITIES; ELECTRODEPOSITION; APPROXIMATION
categoria
Chemistry
autores
Poe, D; Abranches, DO; Wang, XY; Klein, J; Dean, W; Hansen, BB; Doherty, B; Fraenza, C; Gurkan, B; Sangoro, JR; Tuckerman, M; Greenbaum, SG; Maginn, EJ
nossos autores
Dinis O. Abranches
Investigador Auxiliaragradecimentos
This work was funded by Breakthrough Electrolytes for Energy Storage (BEES) - an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Science under award number DE-SC0019409. A portion of this research used resources at the Spallation Neutron Source, a DOE Office of Science User Facility operated by the Oak Ridge National Laboratory. EM acknowledges partial support from the Air Force Office of Scientific Research under Contract AFOSR FA9550-18-1-0321. YZ, DP and EM thank the Center for Research Computing (CRC) at the University of Notre Dame for providing computational resources. BWD and MET thank the HPC center at New York University for providing computing resources.