Extension of the anisotropic united atoms intermolecular potential to amines, amides and alkanols

A combined study by quantum chemistry and Monte Carlo simulation is conducted to extend the anisotropic united atoms (AUA) intermolecular potential to alkylamines, alkylamides and alkanols. Ab initio simulations are used to derive electrostatic point charges of the investigated molecules. The amplit...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	Fluid phase equilibria 2005-09, Vol.236 (1), p.25-41
Hauptverfasser:	Boutard, Y., Ungerer, Ph, Teuler, J.M., Ahunbay, M.G., Sabater, S.F., Pérez-Pellitero, J., Mackie, A.D., Bourasseau, E.
Format:	Artikel
Sprache:	eng
Schlagworte:	Alcohol Amines Heat of mixing Henry constant Molecular simulation Vapor–liquid equilibrium
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!