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

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

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 sim...

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Veröffentlicht in:Fluid phase equilibria 2016-02, Vol.409, p.434-438
Hauptverfasser: Rutkai, Gábor, Ható, Zoltán, Kristóf, Tamás
Format: Artikel
Sprache:eng
Schlagworte:
Computer simulation
Coupling (molecular)
Dynamical systems
Dynamics
Fluid dynamics
Intercalation
Kaolinite
Methanol
Molecular simulation
Stability
Thermodynamic integration
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Zusammenfassung: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. [Display omitted]
ISSN:0378-3812
1879-0224
DOI:10.1016/j.fluid.2015.10.045