Simulations of ionic liquids, solutions, and surfaces.
We have been using atomistic simulation for the last 10 years to study properties of imidazolium-based ionic liquids. Studies of dissolved molecules show the importance of electrostatic interactions in both aromatic and hydrogen-bonding solutes. However, the local structure strongly depends upon ion-ion and solute-solvent interactions. We find interesting local alignments of cations at the gas-liquid and solid-liquid interfaces, which give a potential drop through the surface. If the solid interface is charged, this charge is strongly screened over distances of a few nanometres and this screening decays on a fast time scale. We have studied the sensitivity of the liquid structure to force-field parameters and show that results from ab initio simulations can be used in the development of force fields.
Lynden-Bell
Ruth M
RM
Atomistic Simulation Centre, School of Mathematics and Physics, Queen's University, Belfast BT7 1NN, United Kingdom. rmlb@cam.ac.uk
Del Pópolo
Mario G
MG
Youngs
Tristan G A
TG
Kohanoff
Jorge
J
Hanke
Christof G
CG
Harper
Jason B
JB
Pinilla
Carlos C
CC
D002412:Cations / Q000737:chemistry; D003198:Computer Simulation; D048288:Imidazolines / Q000737:chemistry*; D052578:Ionic Liquids / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D011789:Quantum Theory; D012680:Sensitivity and Specificity; D012996:Solutions / Q000737:chemistry; D013499:Surface Properties
D002412:Cations; D048288:Imidazolines; D052578:Ionic Liquids; D012996:Solutions