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Molecular dynamics simulations of montmorillonite reinforcing amylose plasticized by Brazilian Cerrado oils: polymer–clay nanocomposite

Published online by Cambridge University Press:  19 March 2018

Felipe Azevedo Rios Silva Open the ORCID record for Felipe Azevedo Rios Silva [Opens in a new window] ,
Maria José Araújo Sales ,
Mohamed Ghoul ,
Latifa Chebil ,
Guilherme Duarte Ramos Matos  and
Elaine Rose Maia
Felipe Azevedo Rios Silva*
Affiliation:
Laboratório de Estudos Estruturais Moleculares, Instituto de Química, Universidade de Brasília, Campus Darcy Ribeiro, 70910-900 Brasília—DF, Brazil
Maria José Araújo Sales
Affiliation:
Laboratório de Pesquisa em Polímeros e Nanomateriais, Instituto de Química, Universidade de Brasília, Campus Darcy Ribeiro, 70910-900 Brasília—DF, Brazil
Mohamed Ghoul
Affiliation:
Laboratoire Réactions et Génie des Procédés, Ecole Nationale Supérieure d'Agronomie et des Industries Alimentaires, Institut National Polytechnique de Lorraine, Université de Lorraine, 54501, Vandœuvre-lès-Nancy, France
Latifa Chebil
Affiliation:
Laboratoire Réactions et Génie des Procédés, Ecole Nationale Supérieure d'Agronomie et des Industries Alimentaires, Institut National Polytechnique de Lorraine, Université de Lorraine, 54501, Vandœuvre-lès-Nancy, France
Guilherme Duarte Ramos Matos
Affiliation:
Department of Chemistry, University of California, Irvine, California 92697, USA
Elaine Rose Maia
Affiliation:
Laboratório de Estudos Estruturais Moleculares, Instituto de Química, Universidade de Brasília, Campus Darcy Ribeiro, 70910-900 Brasília—DF, Brazil
*
Address all correspondence to Felipe Azevedo Rios Silva at felipearsilva@gmail.com
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Abstract

In this study, we performed computational simulations to extend the behavior knowledge over molecular systems composed by amylose oligomers, three fatty acids often found in Brazilian vegetable oils, water solvent, and montmorillonite. The focus is directed to the molecular movement and to intra and intermolecular interactions, each simulation step being compared with the literature's experimental profile. The calculations were mostly performed by Molecular Mechanics and Dynamics methods. The excellent agreement and complementarities with the literature results indicate, once again, the important contribution offered by the computational simulations to the design of new polymer–clay nanocomposites with biopolymers.

Type
Research Letters
Information
MRS Communications , Volume 8 , Issue 2 , June 2018 , pp. 266 - 274
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Copyright
Copyright © Materials Research Society 2018 

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