Haotian Su, Yingchun Zhang, Jinhong Zhou, Qingfeng Hou
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Molecular dynamics simulation of dodecyl dimethyl benzyl ammonium cation-intercalated montmorillonite
Dodecyl dimethyl benzyl ammonium (DDBA) is a novel cation surfactant used to modify clay minerals. DDBA-intercalated montmorillonite is formed by the ion exchange between DDBA cations in the solution and cations in the montmorillonite interlayers. By using molecular dynamics simulations, we investigated the basal spacings, interlayer structures and dynamics of DDBA-montmorillonites. The results showed that the calculated basal spacings agreed well with experimental values and that the layering behaviours of DDBA had been revealed. The ammonium groups of DDBA ions preferred staying close to the centre of Si–O six-member rings. The benzyl group and lauryl group were oriented in parallel in the monolayer state, whereas they were tilted in other states. DDBA ions have very low mobility in the interlayer region, indicating that the negatively charged montmorillonite surfaces can effectively fix this positively charged surfactant. The microscopic structures and dynamics obtained in the present study provide atomic-scale insights into the properties of DDBA-intercalated clay minerals.
期刊介绍:
Clay Minerals is an international journal of mineral sciences, published four times a year, including research papers about clays, clay minerals and related materials, natural or synthetic. The journal includes papers on Earth processes soil science, geology/mineralogy, chemistry/material science, colloid/surface science, applied science and technology and health/ environment topics. The journal has an international editorial board with members from fifteen countries.