Self-Assembly of Alkylammonium Chains on Montmorillonite: Effect of Interlayer Cations, CEC, and Chain Length
- Autores: Chen H.1,2, Li Y.1,2, Zhou Y.1,2, Wang S.3, Zheng J.1,2, He J.1,2
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Afiliações:
- State Key Laboratory Cultivation Base for Nonmetal Composites and Functional Materials
- School of Materials Science and Engineering
- People’s Liberation Army Institute of Chemical Defense
- Edição: Volume 91, Nº 13 (2017)
- Páginas: 2621-2628
- Seção: Physical Chemistry of Nanoclusters and Nanomaterials
- URL: https://journals.rcsi.science/0036-0244/article/view/169837
- DOI: https://doi.org/10.1134/S003602441713012X
- ID: 169837
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Resumo
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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Sobre autores
Hua Chen
State Key Laboratory Cultivation Base for Nonmetal Composites and Functional Materials; School of Materials Science and Engineering
Email: 1041457217@qq.com
República Popular da China, Mianyang, 621010; Mianyang, 621010
Yingjun Li
State Key Laboratory Cultivation Base for Nonmetal Composites and Functional Materials; School of Materials Science and Engineering
Autor responsável pela correspondência
Email: 1041457217@qq.com
República Popular da China, Mianyang, 621010; Mianyang, 621010
Yuanlin Zhou
State Key Laboratory Cultivation Base for Nonmetal Composites and Functional Materials; School of Materials Science and Engineering
Email: 1041457217@qq.com
República Popular da China, Mianyang, 621010; Mianyang, 621010
Shanqiang Wang
People’s Liberation Army Institute of Chemical Defense
Email: 1041457217@qq.com
República Popular da China, Beijing, 102205
Jian Zheng
State Key Laboratory Cultivation Base for Nonmetal Composites and Functional Materials; School of Materials Science and Engineering
Email: 1041457217@qq.com
República Popular da China, Mianyang, 621010; Mianyang, 621010
Jiacai He
State Key Laboratory Cultivation Base for Nonmetal Composites and Functional Materials; School of Materials Science and Engineering
Email: 1041457217@qq.com
República Popular da China, Mianyang, 621010; Mianyang, 621010