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Structural and thermodynamics properties of organo-modified montmorillonite clay

type de publication      article dans une revue internationale avec comité de lecture
date de publication 2015
auteur(s) Anoukou Kokou; Zaoui Ali; Zaïri Fahmi; Naït Abdelaziz Moussa; Gloaguen Jean-Michel
journal (abréviation) Physica E: Low-dimensional Systems and Nanostructures (Phys. E)
volume (numéro) 65
pages 56 – 60
résumé Polymer clay nanocomposites (PCNs) have been seen as the most novel materials in engineering applications since they exhibit significant improvement in mechanical and physical properties. Indeed, with few amount of organoclay, PCNs exhibit enhanced mechanical, optical, thermal and liquid or gazes barrier properties compared to pure polymers and to their counterpart microcomposites. Thus, organoclays are extensively used as precursors in the preparation of PCNs. They are the best candidate in reinforcing PCNs because of the lightweight and the high availability of clay minerals in the nature. Therefore structure and physical phenomena arising at molecular level in organoclays, and subsequently in PCNs, are not completely or difficultly accessible with existing experimental techniques. In this work, molecular dynamics (MD) simulation was conducted using the combination of two force fields (CLAYFF and CHARMM) to evaluate the thermodynamics and structural properties of organoclay such as heat capacities, isothermal bulk modulus, density, basal spacing and chains arrangement in the interlayer spacing. Our results regarding the basal spacing and density are in fairly good agreement with available experimental data. This allows us to validate the use of the two force fields to represent interactions in organoclays. The effect of the cation exchange capacity (CEC) on the basal spacing and the thermodynamics properties is assessed. We found, through our MD simulation, that the calculated isothermal bulk modulus is in good agreement with the density value of organoclays with two different CEC.
mots clés Organoclay; Thermodynamics properties; Molecular dynamics simulation.
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