Nano Archive

Molecular dynamics simulation of thermo-mechanical properties of montmorillonite crystal

Mazo, M. and Manevich, L. and Balabaev, N. (2009) Molecular dynamics simulation of thermo-mechanical properties of montmorillonite crystal. Nanotechnologies in Russia, 4 . pp. 676-699.

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The clay phyllosilicate mineral montmorillonite, which is composed of 1-nm lamellar crystals (lamellas), attracts more and more attention due to its significant role in many industrial applications, such as petroleum and civil engineering, the food and cosmetic industry, heterogeneous catalysis, waste storage (including radioactive), etc. Special interest in these mineral appeared after it was disclosed that nanoclay fillers can significantly improve the mechanical and thermal properties of polymer composites and decrease their humidity and gas permeability. Such nanocomposites are now used as barrier films in packaging, as fire retardant coatings, in aerospace and automotive parts, and they have potential applications in aviation, medicine, and other industries. Calculating the elastic properties of the composite requires accurate knowledge of the elastic modules and the behavioral properties of the components, including clay particles; however, their experimental study is a rather complicated problem because montmorillonite is not perfect crystal. In this situation, computer simulations have become very useful. In this review, alongside single with clay lamellae, we also deal with a dynamics simulation of the structure and thermo-mechanical properties of montmorillonite crystals intercalated by water or polyethylene oxide.

Item Type:Article
Additional Information:10.1134/S1995078009090110
ID Code:7635
Deposited By:Prof. Alexey Ivanov
Deposited On:11 Nov 2009 07:54
Last Modified:11 Nov 2009 08:00

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