title: Clusters, liquids, and crystals of dialkyimidazolium salts. A combined perspective from ab initio and classical computer simulations.
abstract: We summarize results obtained by a combination of ab initio and classical computer simulations of dialkylimidazolium ionic liquids in different states of aggregation, from crystals to liquids and clusters. Unusual features arising from the competition between electrostatic, dispersion, and hydrogen-bonding interactions are identified at the origin of observed structural patterns. We also discuss the way Brønsted acids interact with ionic liquids leading to the formation of hydrogen-bonded anions.
authors.affiliation: Atomistic Simulation Centre, School of Mathematics and Physics, Queen's University Belfast, Belfast BT7 1NN, UK. m.del-popolo@qub.ac.uk
authors.forename: Mario G
authors.initials: MG
authors.lastname: Del Pópolo
authors.forename: Jorge
authors.initials: J
authors.lastname: Kohanoff
authors.forename: Ruth M
authors.initials: RM
authors.lastname: Lynden-Bell
authors.forename: Carlos
authors.initials: C
authors.lastname: Pinilla
mesh_terms: D003198:Computer Simulation; D003460:Crystallization; D005740:Gases / Q000737:chemistry; D048288:Imidazolines / Q000737:chemistry*; D052578:Ionic Liquids / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D015394:Molecular Structure; D011522:Protons; D011789:Quantum Theory; D012492:Salts / Q000737:chemistry
chemical_list: D005740:Gases; D048288:Imidazolines; D052578:Ionic Liquids; D011522:Protons; D012492:Salts