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Molecular Dynamics Simulation of Alkylammonium-Intercalated Vermiculites

Published online by Cambridge University Press:  01 January 2024

Cheng Chen ,
Xiandong Liu ,
Yingchun Zhang ,
Chi Zhang  and
Xiancai Lu
Cheng Chen
Affiliation:
State Key Lab for Mineral Deposits Research, School of Earth Sciences and Engineering, Nanjing University, 210046, Nanjing, P. R. China
Xiandong Liu*
Affiliation:
State Key Lab for Mineral Deposits Research, School of Earth Sciences and Engineering, Nanjing University, 210046, Nanjing, P. R. China
Yingchun Zhang
Affiliation:
State Key Lab for Mineral Deposits Research, School of Earth Sciences and Engineering, Nanjing University, 210046, Nanjing, P. R. China
Chi Zhang
Affiliation:
State Key Lab for Mineral Deposits Research, School of Earth Sciences and Engineering, Nanjing University, 210046, Nanjing, P. R. China
Xiancai Lu
Affiliation:
State Key Lab for Mineral Deposits Research, School of Earth Sciences and Engineering, Nanjing University, 210046, Nanjing, P. R. China
*
*E-mail address of corresponding author: [email protected]
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Abstract

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In order to understand the microscopic properties of alkylammonium-intercalated vermiculites, molecular dynamics simulations employing the clayff-CVFF force field were performed to obtain the interlayer structures and dynamics. The layering behavior of alkyl chains was uncovered. With the model used in the present study (1.2 e per unit cell), the alkyl chains formed monolayers with carbon-chain lengths of C6, bilayers from C7 to C10, and pseudo-trimolecular layers from C15 to C18. Intermediate states also existed between bilayer and pseudo-trimolecular layer states from C11 to C14. The ammonium groups had two locations: most ammonium groups were located over the six-member rings (~90%), and the rest above the substitution sites (~10%). The ammonium groups interacted with the vermiculite surface through H bonds between ammonium H atoms and surface O atoms. The ammonium groups were fixed firmly on surfaces and, therefore, had very low mobility. The alkyl chains were slightly more mobile. The similarities and differences between alkylammonium-intercalated vermiculites and smectites were revealed. The layering behaviors of alkyl chains were similar in alkylammonium-intercalated vermiculites and smectites: the alkyl chain behavior was controlled by both the amount of layer charge and the carbon chain length. The distributions of ammonium groups, however, were different, caused by the layer-charge distribution in vermiculites being different from that in smectites. The atomic-level results derived in the present study will be useful for future research into and the applications of organo-vermiculites.

Keywords

AlkylammoniumIntercalationInterlayer StructuresMobilityMolecular DynamicsVermiculites
Type
Article
Information
Clays and Clay Minerals , Volume 65 , Issue 6 , December 2017 , pp. 378 - 386
Copyright
Copyright © Clay Minerals Society 2017

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