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Molecular Dynamics Simulation of Alkylammonium-Intercalated Vermiculites

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Clays and Clay Minerals

Abstract

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.

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Authors and Affiliations

  1. State Key Lab for Mineral Deposits Research, School of Earth Sciences and Engineering, Nanjing University, 210046, Nanjing, P. R. China

    Cheng Chen, Xiandong Liu, Yingchun Zhang, Chi Zhang & Xiancai Lu

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  1. Cheng Chen
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  2. Xiandong Liu
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Correspondence to Xiandong Liu.

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Chen, C., Liu, X., Zhang, Y. et al. Molecular Dynamics Simulation of Alkylammonium-Intercalated Vermiculites. Clays Clay Miner. 65, 378–386 (2017). https://doi.org/10.1346/CCMN.2017.064070

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  • DOI: https://doi.org/10.1346/CCMN.2017.064070

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