Microstructure of different chain length ionic liquids intercalated into montmorillonite: A molecular dynamics study

This study employs molecular dynamics modeling to examine the interlayer microstructures of montmorillonite intercalated with different chains of C(n)mimCl montmorillonites with varying chain lengths, intercalation amount, arrangement and energy. C(4)mim(+) and C(8)mim(+) arrange themselves in monolayers, while C(12)mim(+) and C(16)mim(+) in parallel bilayers or tilt aligning. The basal spacing of montmorillonite and the corresponding energy increased as the chain length of organic cations is increased. It is indicated that no bond has been formed for N+ - O due to the minimum distances of no less than 3.1 angstrom and angles of 35 degrees-45 degrees between N+ in C(n)mim(+) and silicon-oxygen tetrahedron. These modeling results provide insights into the understanding of synthesized C(n)mim(+) -montmorillonite microstructure and guidelines for relevant engineering applications. (C) 2014 Elsevier B.V. All rights reserved.