Clays and Clay Minerals, Vol. 55, No. 6, 554–564, 2007.
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Authors
Liu, Xiandong
Lu, Xiancai
Zhou, Huiqun
Xu, Shijin
Issue Date
2007
Type
Article
Language
Keywords
Periodicals , Geology , Alkylammonium , Intercalation , Molecular Dynamic , Smectite , Swelling
Alternative Title
Interlayer Structure And Dynamics Of Alkylammonium-intercalated Smectites With And Without Water: A Molecular Dynamics Study
Abstract
The structure and dynamics of alkylammonium-intercalated smectites were simulated using molecular dynamics employing the clayff-CVFF force field, the reliability of which was firstly validated for these systems. The layering behaviors of alkyl chains confirm the scenarios of the monolayer, transition and bilayer configurations for short, medium-length and long carbon tails, respectively. In the systems without water, the alkylammonium groups are all anchored firmly above the surface six-member rings through H bonds between ammonium hydrogen and surface oxygen, and the alkyl tails are a little more mobile.With water involved, some ammoniums are dragged out of the potential barriers of the six-member rings by water molecules through the strong H bonds between water oxygen and ammonium hydrogen. The intercalated water scarcely affects the basal spacing, alkyl chain layering or alkylammonium dynamics. It is also found that the systems with alkyl chains of 11 to 14 exhibit the greatest density, resulting in the extremely limited mobility of the intercalated species.
Description
Clays and Clay Minerals, Vol. 55, No. 6, 554–564, 2007. Interlayer Structure And Dynamics Of Alkylammonium-intercalated Smectites With And Without Water: A Molecular Dynamics Study. Xiandong Liu; Xiancai Lu; Rucheng Wang; Huiqun Zhou; Shijin Xu. DOI: 10.1346/CCMN.2007.0550602. Copyright © 2007, The Clay Minerals Society
Citation
Clays and Clay Minerals, Vol. 55, No. 6, 554–564, 2007.
Publisher
The Clay Minerals Society
License
Copyright © 2006-2018, The Clay Minerals Society