A Molecular Dynamics Investigation of Hydrolytic Polymerization in a Metal−Hydroxide Gel

The early stages of the spontaneous hydrolytic polymerization of an active hydroxide in the anti-bayerite structure are followed by using molecular dynamics simulations. The polymer populations are calculated as a function of reaction progress and compared with a model governed by purely random bond...

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Veröffentlicht in:	The journal of physical chemistry. B 2006-04, Vol.110 (14), p.7107-7112
Hauptverfasser:	Rustad, James R, Casey, William H
Format:	Artikel
Sprache:	eng
Schlagworte:	GEOSCIENCES polymerization, kinetics, aqueous geochemistry, simulation
Online-Zugang:	Volltext
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