Self-Assembly of Alkylammonium Chains on Montmorillonite: Effect of Interlayer Cations,CEC, and Chain Length |
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| Authors: | Hua Chen Yingjun Li Yuanlin Zhou Shanqiang Wang Jian Zheng Jiacai He |
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| Affiliation: | 1.State Key Laboratory Cultivation Base for Nonmetal Composites and Functional Materials,Southwest University of Science and Technology,Mianyang,P.R. China;2.School of Materials Science and Engineering,Southwest University of Science and Technology,Mianyang,P.R. China;3.People’s Liberation Army Institute of Chemical Defense,Beijing,P.R. China |
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| Abstract: | Recently, polymeric materials have been filled with synthetic or natural inorganic compounds in order to improve their properties. Especially, polymer clay nanocomposites have attracted both academic and industrial attention. Currently, the structure and physical phenomena of organoclays at molecular level are difficultly explained by existing experimental techniques. In this work, molecular dynamics (MD) simulation was executed using the CLAYFF and CHARMM force fields to evaluate the structural properties of organoclay such as basal spacing, interlayer density, energy and the arrangement of alkyl chains in the interlayer spacing. Our results are in good agreement with available experimental or other simulation data. The effects of interlayer cations (Na+, K+, Ca2+), the cation exchange capacity, and the alkyl chain length on the basal spacing and the structural properties are estimated. These simulations are expected to presage the microstructure of organo-montmorillonite and lead relevant engineering applications. |
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