Issue 24, 2013
From the journal:

Soft Matter

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

Giacomo Saielli,*a   Gregory A. Vothb  and  Yanting Wangc  

* Corresponding authors

a Istituto per la Tecnologia delle Membrane del CNR, Unità di Padova, and Department of Chemical Sciences of the University, Via Marzolo, Padova, Italy
E-mail: giacomo.saielli@unipd.it

b Department of Chemistry, James Franck Institute, and Computation Institute, University of Chicago, 5735 S. Ellis Ave., Chicago, Illinois, USA

c State Key Laboratory of Theoretical Physics, Institute of Theoretical Physics, Chinese Academy of Sciences, 55 East Zhongguancun Road, PO Box 2735, Beijing, China

Abstract

We present the results of MD simulations, using a coarse grained force field, concerning the mechanism of diffusion in ionic liquid crystals. The dynamical properties of the recently characterized (G. Saielli, Soft Matter, 2012, 8, 10279) model system of 1-hexadecyl-3-methylimidazolium nitrate in the smectic A phase are analysed in detail. Comparison is made with the dynamical behaviour of thermotropic non-ionic smectic liquid crystals (LCs) and with that of lamellar phases of surfactant–water mixtures. The self-diffusion anisotropy, that is the ratio between the parallel and perpendicular diffusion coefficients, is consistent with that of non-ionic smectic LCs, though a significant contribution to the parallel diffusion is given by “pore” defects, similarly to what was observed in lamellar phases.

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

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Article information

DOI
https://doi.org/10.1039/C3SM50375E
Article type
Paper
Submitted
05 Feb 2013
Accepted
11 Apr 2013
First published
14 May 2013

Soft Matter, 2013,9, 5716-5725

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

G. Saielli, G. A. Voth and Y. Wang, Soft Matter, 2013, 9, 5716 DOI: 10.1039/C3SM50375E

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