Insights on the Isotropic-to-Smectic A Transition in Ionic Liquid Crystals from Coarse-Grained Molecular Dynamics Simulations: The Role of Microphase Segregation

2015 ◽  
Vol 119 (9) ◽  
pp. 3829-3836 ◽  
Author(s):  
Giacomo Saielli ◽  
Alessandro Bagno ◽  
Yanting Wang
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Liquid Crystals ◽  
Molecular Dynamics Simulations ◽  
Coarse Grained ◽  
Smectic A ◽  
Ionic Liquid Crystals ◽  
Dynamics Simulations ◽  
Coarse Grained Molecular Dynamics

scholarly journals Structure and dynamics of liposomes designed for drug delivery: coarse-grained molecular dynamics simulations to reveal the role of lipopolymer incorporation

RSC Advances ◽  
2020 ◽  
Vol 10 (7) ◽  
pp. 3745-3755 ◽  
Author(s):  
Mohammed Lemaalem ◽  
Nourddine Hadrioui ◽  
Abdelali Derouiche ◽  
Hamid Ridouane
Keyword(s):  
Drug Delivery ◽  
Molecular Dynamics ◽  
Polyethylene Glycol ◽  
Molecular Dynamics Simulations ◽  
Coarse Grained ◽  
Structure And Dynamics ◽  
Statistical Ensembles ◽  
Dynamics Simulations ◽  
Coarse Grained Molecular Dynamics

In this work, coarse-grained molecular dynamics simulations are carried out in NPTH and NVTE statistical ensembles in order to study the structure and dynamics properties of liposomes coated with polyethylene glycol (PEG).

A combined LX-NMR and molecular dynamics investigation of the bulk and local structure of ionic liquid crystals

Soft Matter ◽  
2019 ◽  
Vol 15 (22) ◽  
pp. 4486-4497 ◽  
Author(s):  
Maria Enrica Di Pietro ◽  
Tommaso Margola ◽  
Giorgio Celebre ◽  
Giuseppina De Luca ◽  
Giacomo Saielli
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Liquid Crystals ◽  
Nmr Spectroscopy ◽  
Molecular Dynamics Simulations ◽  
Local Structure ◽  
Structural Information ◽  
Ionic Liquid Crystals ◽  
Dynamics Simulations ◽  
Unique Power

The unique power of NMR spectroscopy in anisotropic media (LX-NMR) as a tool to obtain local and bulk structural information, combined with the effectiveness of molecular dynamics simulations at the atomistic level, shows very attractive potentialities for the study of Ionic Liquid Crystals.

Mesophase transition induced by oscillatory shear in imidazolium-based ionic liquid crystals on molecular-dynamics simulations

2021 ◽  
Author(s):  
Min Liu ◽  
Hayato Shiba ◽  
Huashan Liu ◽  
Hailong Peng
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Liquid Crystal ◽  
Liquid Crystals ◽  
Molecular Dynamics Simulations ◽  
Oscillatory Shear ◽  
Ionic Liquid Crystals ◽  
Dynamics Simulations

Molecular dynamics simulations were performed on a 1-dodecyl-3-methylimidazolium hexafluorophosphate ([C$_{12}$mim][PF$_6$]) ionic liquid crystal (ILC) with an oscillatory shear. We found the oscillatory shear can both accelerate and suppress the mesophase...

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