The effect of hydration on the stability of Ionic Liquid Crystals: MD simulations of [C14C1im]Cl and [C14C1im]Cl·H2O

2021 ◽  
Author(s):  
Giacomo Saielli
Keyword(s):  
Ionic Liquid ◽  
Liquid Crystals ◽  
Md Simulations ◽  
Structural Features ◽  
Thermal Range ◽  
Ionic Liquid Crystals ◽  
The Stability

The thermal range of stability of Ionic Liquid Crystals (ILC) phases of imidazolium ILCs, and the type of mesophase itself, are affected by several molecular structural features, the two prominent...

MD simulations of mixtures of charged Gay-Berne and Lennard-Jones particles as models of ionic liquid crystals

2017 ◽  
Vol 649 (1) ◽  
pp. 50-58 ◽  
Author(s):  
Tommaso Margola ◽  
Giacomo Saielli ◽  
Katsuhiko Satoh
Keyword(s):  
Ionic Liquid ◽  
Liquid Crystals ◽  
Md Simulations ◽  
Lennard Jones ◽  
Ionic Liquid Crystals

A coarse-grained model of ionic liquid crystals: the effect of stoichiometry on the stability of the ionic nematic phase

2019 ◽  
Vol 21 (36) ◽  
pp. 20327-20337 ◽  
Author(s):  
Giacomo Saielli ◽  
Katsuhiko Satoh
Keyword(s):  
Ionic Liquid ◽  
Nematic Phase ◽  
Stoichiometric Composition ◽  
Charged Particles ◽  
Coarse Grained ◽  
Thermal Range ◽  
Coarse Grained Model ◽  
Lennard Jones ◽  
Ionic Liquid Crystals ◽  
The Stability

The thermal range of the ionic nematic phase is strongly influenced by the stoichiometric composition of the [GB]n[LJ]msalt in mixtures of Gay-Berne and Lennard-Jones charged-particles.

Diffusion mechanisms in smectic ionic liquid crystals: insights from coarse-grained MD simulations

Soft Matter ◽  
2013 ◽  
Vol 9 (24) ◽  
pp. 5716 ◽  
Author(s):  
Giacomo Saielli ◽  
Gregory A. Voth ◽  
Yanting Wang
Keyword(s):  
Ionic Liquid ◽  
Liquid Crystals ◽  
Md Simulations ◽  
Coarse Grained ◽  
Ionic Liquid Crystals ◽  
Diffusion Mechanisms

Influence of the ion size on the stability of the smectic phase of ionic liquid crystals

Soft Matter ◽  
2020 ◽  
Vol 16 (2) ◽  
pp. 411-420 ◽  
Author(s):  
Wudi Cao ◽  
Beeran Senthilkumar ◽  
Valerio Causin ◽  
Vincent P. Swamy ◽  
Yanting Wang ◽  
...  
Keyword(s):  
Ionic Liquid ◽  
Liquid Crystals ◽  
Computational Study ◽  
Smectic Phase ◽  
Ionic Liquid Crystals ◽  
The Stability ◽  
Ion Size ◽  
Energetic Interactions

It takes two to tango: an experimental and computational study of ionic liquid crystals reveals the subtle balance between the energetic interactions in the hydrophobic and ionic layers that contribute to the stabilization of the ionic smectic phase.

scholarly journals Ion conformation and orientational order in a dicationic ionic liquid crystal studied by solid-state nuclear magnetic resonance spectroscopy

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Debashis Majhi ◽  
Sergey V. Dvinskikh
Keyword(s):  
Ionic Liquid ◽  
Ionic Liquids ◽  
Liquid Crystals ◽  
Bond Order ◽  
Van Der Waals ◽  
Orientational Order ◽  
Smectic Phase ◽  
Side Chains ◽  
Dicationic Ionic Liquid ◽  
Ionic Liquid Crystals

AbstractIonic liquids crystals belong to a special class of ionic liquids that exhibit thermotropic liquid-crystalline behavior. Recently, dicationic ionic liquid crystals have been reported with a cation containing two single-charged ions covalently linked by a spacer. In ionic liquid crystals, electrostatic and hydrogen bonding interactions in ionic sublayer and van der Waals interaction in hydrophobic domains are the main forces contributing to the mesophase stabilization and determining the molecular orientational order and conformation. How these properties in dicationic materials are compared to those in conventional monocationic analogs? We address this question using a combination of advanced NMR methods and DFT analysis. Dicationic salt 3,3′-(1,6-hexanediyl)bis(1-dodecylimidazolium)dibromide was studied. Local bond order parameters of flexible alkyl side chains, linker chain, and alignment of rigid polar groups were analyzed. The dynamic spacer effectively “decouples” the motion of two ionic moieties. Hence, local order and alignment in dicationic mesophase were similar to those in analogous single-chain monocationic salts. Bond order parameters in the side chains in the dicationic smectic phase were found consistently lower compared to double-chain monocationic analogs, suggesting decreasing contribution of van der Waals forces. Overall dication reorientation in the smectic phase was characterized by low values of orientational order parameter S. With increased interaction energy in the polar domain the layered structure is stabilized despite less ordered dications. The results emphasized the trends in the orientational order in ionic liquid crystals and contributed to a better understanding of interparticle interactions driving smectic assembly in this and analogous ionic mesogens.

Molecular dynamics and electrical conductivity of Guanidinium based ionic liquid crystals: Influence of cation headgroup configuration

2021 ◽  
Vol 330 ◽  
pp. 115666
Author(s):  
Mohamed A. Kolmangadi ◽  
Arda Yildirim ◽  
Kathrin Sentker ◽  
Martin Butschies ◽  
Andrea Bühlmeyer ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Electrical Conductivity ◽  
Ionic Liquid ◽  
Liquid Crystals ◽  
Ionic Liquid Crystals

Liquid-crystalline behaviour and electrorheological effect of phthalocyanine-based ionic liquid crystals

2020 ◽  
pp. 1-10
Author(s):  
Aikebaier Reheman ◽  
Shuangying Hu ◽  
Lianjun Cao ◽  
Danhua Xie ◽  
Guiyang Yan ◽  
...  
Keyword(s):  
Ionic Liquid ◽  
Liquid Crystals ◽  
Liquid Crystalline ◽  
Electrorheological Effect ◽  
Ionic Liquid Crystals

Intramolecular Diels Alder reactions in highly organized imidazolium salt-based ionic liquid crystals

RSC Advances ◽  
2015 ◽  
Vol 5 (1) ◽  
pp. 635-639 ◽  
Author(s):  
Tien Dat Do ◽  
Andreea R. Schmitzer
Keyword(s):  
Ionic Liquid ◽  
Liquid Crystals ◽  
Diels Alder ◽  
Imidazolium Salts ◽  
Imidazolium Salt ◽  
New Family ◽  
Ionic Liquid Crystals

This paper describes the development of a new family of ionic liquid crystals based on imidazolium salts and their applications as media for intramolecular Diels Alder reactions.

Switchable Green and White Luminescence in Terbium-Based Ionic Liquid Crystals

2011 ◽  
Vol 2011 (21) ◽  
pp. 3207-3213 ◽  
Author(s):  
Anna Getsis ◽  
Anja-Verena Mudring
Keyword(s):  
Ionic Liquid ◽  
Liquid Crystals ◽  
Ionic Liquid Crystals ◽  
White Luminescence
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