Structural and thermodynamics properties of organo-modified montmorillonite clay - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Physica E: Low-dimensional Systems and Nanostructures Année : 2014

Structural and thermodynamics properties of organo-modified montmorillonite clay

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 gas 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. However, 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.
Fichier non déposé

Dates et versions

hal-01065756 , version 1 (18-09-2014)

Identifiants

Citer

Kokou Anoukou, Ali Zaoui, Fahmi Zaïri, Moussa Nait-Abdelaziz, Jean-Michel Gloaguen. Structural and thermodynamics properties of organo-modified montmorillonite clay. Physica E: Low-dimensional Systems and Nanostructures, 2014, 65, pp.56-60. ⟨10.1016/j.physe.2014.07.025⟩. ⟨hal-01065756⟩
147 Consultations
0 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More