Back to Search
Start Over
Effects of Sodium and Magnesium Cations on the Aggregation of Chromonic Solutions Using Molecular Dynamics
- Source :
- The Journal of Physical Chemistry B. 123:1718-1732
- Publication Year :
- 2019
- Publisher :
- American Chemical Society (ACS), 2019.
-
Abstract
- Lyotropic chromonic liquid crystals (LCLCs) constitute a unique variety of water-soluble mesogens that spontaneously assemble into elongated aggregates, thereby resulting in the formation of liquid crystal phases depending on the temperature and concentration. The influence of ionic additives on the aggregation of LCLC has been extensively studied, but the molecular mechanisms governing these effects remain unclear. In this investigation, we perform atomistic molecular dynamics simulations of dilute sunset yellow (SSY) LCLC solutions doped with NaCl and MgCl2 salts. Structural and dynamical properties of SSY hydration shells are considerably modified by the partial substitution of their H bonds with sodium/magnesium-sulfonate ion pairs. Although the intermolecular distance of ∼3.4 A between SSY mesogens is preserved regardless of the ionic content, the growing number of ion pairs favors the reduction of the electrostatic repulsion between mesogens, increasing the length of SSY stacks. Moreover, magnesium ...
- Subjects :
- 010304 chemical physics
Chemistry
Magnesium
Sodium
Intermolecular force
chemistry.chemical_element
Ionic bonding
010402 general chemistry
01 natural sciences
0104 chemical sciences
Surfaces, Coatings and Films
Molecular dynamics
Chemical physics
Liquid crystal
0103 physical sciences
Lyotropic
Materials Chemistry
Chromonic
Physical and Theoretical Chemistry
Subjects
Details
- ISSN :
- 15205207 and 15206106
- Volume :
- 123
- Database :
- OpenAIRE
- Journal :
- The Journal of Physical Chemistry B
- Accession number :
- edsair.doi.dedup.....2c643236c2bc2d738d641499f826cd51