Charge Transport and Phase Behavior of Imidazolium-Based Ionic Liquid Crystals from Fully Atomistic Simulations

Michael J Quevillon; Jonathan K Whitmer

doi:10.3390/ma11010064

Charge Transport and Phase Behavior of Imidazolium-Based Ionic Liquid Crystals from Fully Atomistic Simulations

Materials (Basel). 2018 Jan 2;11(1):64. doi: 10.3390/ma11010064.

Authors

Michael J Quevillon¹, Jonathan K Whitmer²

Affiliations

¹ Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, IN 46556, USA. mquevill@nd.edu.
² Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, IN 46556, USA. jwhitme1@nd.edu.

Abstract

Ionic liquid crystals occupy an intriguing middle ground between room-temperature ionic liquids and mesostructured liquid crystals. Here, we examine a non-polarizable, fully atomistic model of the 1-alkyl-3-methylimidazolium nitrate family using molecular dynamics in the constant pressure-constant temperature ensemble. These materials exhibit a distinct "smectic" liquid phase, characterized by layers formed by the molecules, which separate the ionic and aliphatic moieties. In particular, we discuss the implications this layering may have for electrolyte applications.

Keywords: charge transport; ionic liquid crystals; ionic liquids; liquid crystals; phase.