Stability of the kaolinite-guest molecule intercalation system: A molecular simulation study

Gábor Rutkai, Zoltán Ható, T. Kristóf

Research output: Article

4 Citations (Scopus)

Abstract

Molecular dynamics and Monte Carlo simulations are used to determine the stable states of the kaolinite-methanol intercalation system. Several evaluation scenarios are presented to describe the stability of the system using single μSolventNClaypT ensemble simulations and a series of NpT ensemble simulations coupled with thermodynamic integration.

Original languageEnglish
Pages (from-to)434-438
Number of pages5
JournalFluid Phase Equilibria
Volume409
DOIs
Publication statusPublished - febr. 15 2016

Fingerprint

Kaolin
kaolinite
Kaolinite
Intercalation
intercalation
Methanol
Molecular dynamics
Thermodynamics
Molecules
molecules
simulation
methyl alcohol
molecular dynamics
thermodynamics
evaluation
Monte Carlo simulation

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Physical and Theoretical Chemistry
  • Physics and Astronomy(all)

Cite this

Stability of the kaolinite-guest molecule intercalation system : A molecular simulation study. / Rutkai, Gábor; Ható, Zoltán; Kristóf, T.

In: Fluid Phase Equilibria, Vol. 409, 15.02.2016, p. 434-438.

Research output: Article

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KW - Thermodynamic integration

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