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...

Ausführliche Beschreibung

Bibliographische Detailangaben

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
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!