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The effect of the relative permittivity on the tactoid formation in nanoplatelet systems. A combined computer simulation, SAXS, and osmotic pressure study

Jansson, Maria LU ; Thuresson, Axel LU ; Plivelic, Tomás S. LU ; Forsman, Jan LU and Skepö, Marie LU (2018) In Journal of Colloid and Interface Science 513. p.575-584
Abstract

The structural properties, and the intracrystalline swelling of Na+-, and Ca2+-montmorillonite (Na-, and Ca-mmt) have been investigated as an effect of decreasing the relative permittivity of the solvent, i.e. from water to ethanol (EtOH), utilizing the experimental techniques; small angle X-ray scattering (SAXS) and osmotic pressure measurements. The experimental data were compared with the continuum model, utilizing coarse-grained molecular dynamics bulk simulations, Monte Carlo simulations of two infinite parallel surfaces corresponding to two clay platelets, and the strong coupling theory. It was found that it is possible to tune the electrostatic interactions to obtain a transition from a repulsive to an... (More)

The structural properties, and the intracrystalline swelling of Na+-, and Ca2+-montmorillonite (Na-, and Ca-mmt) have been investigated as an effect of decreasing the relative permittivity of the solvent, i.e. from water to ethanol (EtOH), utilizing the experimental techniques; small angle X-ray scattering (SAXS) and osmotic pressure measurements. The experimental data were compared with the continuum model, utilizing coarse-grained molecular dynamics bulk simulations, Monte Carlo simulations of two infinite parallel surfaces corresponding to two clay platelets, and the strong coupling theory. It was found that it is possible to tune the electrostatic interactions to obtain a transition from a repulsive to an attractive system for the Na-mmt by increasing the EtOH concentration, i.e. the Bjerrum length increases, and hence, the attractive ion-ion correlation forces are enhanced. A qualitative agreement was observed between the simulations and the experimental results. Moreover, a non-monotonic behavior of the intracrystalline swelling of Ca-mmt as a function of EtOH concentration was captured experimentally, where an increase in the osmotic pressure, and hence, an increase in the d-spacing was found at low concentrations, indicating that repulsive short-ranged interactions dominate in the system. Theoretically, the non-monotonic behavior could not be captured with the continuum model, probably due to the limitation that the electrostatic interactions solely enters the Hamiltonian via the Bjerrum length.

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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
Clay, Electrostatic interactions, Ethanol, Ion-ion correlations, Molecular dynamics simulations, Monte Carlo simulations, Montmorillonite, Nanoplatelets, Relative permittivity, Small angle X-ray scattering
in
Journal of Colloid and Interface Science
volume
513
pages
10 pages
publisher
Elsevier
external identifiers
  • scopus:85035009082
ISSN
0021-9797
DOI
10.1016/j.jcis.2017.11.051
language
English
LU publication?
yes
id
31d09a94-3f9d-4e7a-a03e-3d9061e1b87e
date added to LUP
2017-12-07 09:54:07
date last changed
2018-01-07 12:27:20
@article{31d09a94-3f9d-4e7a-a03e-3d9061e1b87e,
  abstract     = {<p>The structural properties, and the intracrystalline swelling of Na<sup>+</sup>-, and Ca<sup>2+</sup>-montmorillonite (Na-, and Ca-mmt) have been investigated as an effect of decreasing the relative permittivity of the solvent, i.e. from water to ethanol (EtOH), utilizing the experimental techniques; small angle X-ray scattering (SAXS) and osmotic pressure measurements. The experimental data were compared with the continuum model, utilizing coarse-grained molecular dynamics bulk simulations, Monte Carlo simulations of two infinite parallel surfaces corresponding to two clay platelets, and the strong coupling theory. It was found that it is possible to tune the electrostatic interactions to obtain a transition from a repulsive to an attractive system for the Na-mmt by increasing the EtOH concentration, i.e. the Bjerrum length increases, and hence, the attractive ion-ion correlation forces are enhanced. A qualitative agreement was observed between the simulations and the experimental results. Moreover, a non-monotonic behavior of the intracrystalline swelling of Ca-mmt as a function of EtOH concentration was captured experimentally, where an increase in the osmotic pressure, and hence, an increase in the d-spacing was found at low concentrations, indicating that repulsive short-ranged interactions dominate in the system. Theoretically, the non-monotonic behavior could not be captured with the continuum model, probably due to the limitation that the electrostatic interactions solely enters the Hamiltonian via the Bjerrum length.</p>},
  author       = {Jansson, Maria and Thuresson, Axel and Plivelic, Tomás S. and Forsman, Jan and Skepö, Marie},
  issn         = {0021-9797},
  keyword      = {Clay,Electrostatic interactions,Ethanol,Ion-ion correlations,Molecular dynamics simulations,Monte Carlo simulations,Montmorillonite,Nanoplatelets,Relative permittivity,Small angle X-ray scattering},
  language     = {eng},
  month        = {03},
  pages        = {575--584},
  publisher    = {Elsevier},
  series       = {Journal of Colloid and Interface Science},
  title        = {The effect of the relative permittivity on the tactoid formation in nanoplatelet systems. A combined computer simulation, SAXS, and osmotic pressure study},
  url          = {http://dx.doi.org/10.1016/j.jcis.2017.11.051},
  volume       = {513},
  year         = {2018},
}