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

Gábor Rutkai, Zoltán Ható, Tamás Kristóf

Research output: Contribution to journalArticle

5 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 - Feb 15 2016

Keywords

  • Intercalation
  • Kaolinite
  • Methanol
  • Molecular simulation
  • Thermodynamic integration

ASJC Scopus subject areas

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

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