Charge Transport and Phase Behavior of Imidazolium-Based Ionic Liquid Crystals from Fully Atomistic Simulations
نویسندگان
چکیده
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.
منابع مشابه
Simulation Study of Ionic Liquid Utilization for Desulfurization of Model Gasoline
With the increased amount of focus is being put towards reducing the emissions results from fossil fuel usually composed of hydrocarbons and impurities. The study aim at utilizing the ability of 1-octyl-3-methylimidazolium tetrafluoroborate [OMIM][BF4]. Ionic liquid as the suitable solvent for the extraction of the thiophene and its derivatives from the model gasoline. The proces...
متن کاملSynthesis and mesomorphic properties of rigid-core ionic liquid crystals.
Ionic liquid crystals combine the unique solvent properties of ionic liquids with self-organization found for liquid crystals. We report a detailed analysis of the structure-property relationship of a series of new imidazolium-based liquid crystals with an extended aromatic core. Investigated parameters include length and nature of the tails, the length of the rigid core, the lateral substituti...
متن کاملColumnar mesophases of hexabenzocoronene derivatives. I. Phase transitions.
Using atomistic molecular dynamic simulations we study the transitions between solid herringbone and liquid crystalline hexagonal mesophases of discotic liquid crystals formed by hexabenzocoronene derivatives. Combining a united atom representation for the side chains with the fully atomistic description of the core, we study the effect of side chain substitution on the transition temperatures ...
متن کاملCharacterization of the phase behaviour of a novel polymerizable lyotropic ionic liquid crystal.
The development of new polymerizable lyotropic liquid crystals (LLCs) utilizing charged amphiphilic molecules such as those based on long chain imidazolium compounds, is a relatively new design direction for producing robust membranes with controllable nano-structures. Here we have developed a novel polymerizable ionic liquid based LLC, 1-hexadecyl-3-methylimidazolium acrylate (C16mimAcr), wher...
متن کاملDevelopment of Nanostructured Water Treatment Membranes Based on Thermotropic Liquid Crystals: Molecular Design of Sub‐Nanoporous Materials
Supply of safe fresh water is currently one of the most important global issues. Membranes technologies are essential to treat water efficiently with low costs and energy consumption. Here, the development of self-organized nanostructured water treatment membranes based on ionic liquid crystals composed of ammonium, imidazolium, and pyridinium moieties is reported. Membranes with preserved 1D o...
متن کامل