How intermolecular charge transfer influences the air-water interface

The interfacial properties of three water models that allow for intermolecular charge rearrangement were examined with molecular dynamics simulations. They included the TIP4P water model, the TIP4P-FQ water model, which recently were modified to include intermolecular charge transfer [A. J. Lee and...

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Veröffentlicht in:	The Journal of chemical physics 2012-10, Vol.137 (15), p.154701-154701
Hauptverfasser:	Wick, Collin D, Lee, Alexis J, Rick, Steven W
Format:	Artikel
Sprache:	eng
Schlagworte:	Accumulation Charge Charge transfer Computer simulation Fluid dynamics Interfacial properties Molecular dynamics Physical simulation
Online-Zugang:	Volltext
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