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Molecular dynamics study on the solvated aniline (AN) and ethylene glycol (EG) monomers confined in calcium silicate nanometer channel: a case study of Tobermorite

Abstract

The combination of organic and inorganic materials can give birth to extraordinary performance. In this work, molecular dynamics was employed to investigate the structure, dynamics, interfacial behavior and polymerization tendency of two types of monomers, aniline (AN) and ethylene glycol (EG), confined in the nanopore of calcium silicate hydrate (C-S-H) gel. The interaction mechanism between polymer and C-S-H gel has been interpreted: the silicate chains can provide non-bridging oxygen sites to accept H-bonds from the hydroxyl in EG and –NH2 functional groups in AN monomers. Due to stronger H-bond interactions, EG monomers are more probable to penetrate deeper into the C-S-H surface and exhibit more pronounced orientation preference and longer resident time in the interfacial region, as compared with AN monomers. On the other hand, the neighboring AN monomers exhibit the strong spatial correlation and prefer to aggregate to large clusters, while EG monomers diffuse separately in the bulk solution. Dynamically, the diffusion coefficients of monomers in the vicinity of C-S-H surface were extremely reduced as compared with the bulk solution value due to the restriction role from H-bonds and attraction by the surface calcium ions. Furthermore, with increasing of monomer concentration, both monomers achieved more surface adsorption density and penetration depth, as well as longer interfacial resident time. Higher concentration also contributes to cluster size growth for the AN monomers. The interaction mechanism in this organic-inorganic system can provide useful guideline for polymer selection, design and fabrication of C-S-H/polymer nanocomposites.

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Publication details

The article was received on 04 May 2017, accepted on 17 May 2017 and first published on 18 May 2017


Article type: Paper
DOI: 10.1039/C7CP02928D
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
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    Molecular dynamics study on the solvated aniline (AN) and ethylene glycol (EG) monomers confined in calcium silicate nanometer channel: a case study of Tobermorite

    Y. Zhou, D. Hou, J. Jiang, W. She and J. Li, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP02928D

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