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Preliminary Molecular Dynamics Studies of the Montmorillonite, Amylose, Fatty Acids and Water for Polymer-Clay Nanocomposite Modeling

Published online by Cambridge University Press:  23 January 2018

Felipe A. R. Silva ,
Maria J. A. Sales ,
Leonardo G. Paterno ,
Mohamed Ghoul ,
Latifa Chebil  and
Elaine R. Maia
Felipe A. R. Silva*
Affiliation:
Laboratório de Estudos Estruturais Moleculares, Instituto de Química, Universidade de Brasília, Campus Darcy Ribeiro, 70910-900Brasília - DF, Brazil.
Maria J. A. Sales
Affiliation:
Laboratório de Pesquisa em Polímeros e Nanomateriais, Instituto de Química, Universidade de Brasília, Campus Darcy Ribeiro, 70910-900Brasília - DF, Brazil.
Leonardo G. Paterno
Affiliation:
Laboratório de Pesquisa em Polímeros e Nanomateriais, Instituto de Química, Universidade de Brasília, Campus Darcy Ribeiro, 70910-900Brasília - 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.
Elaine R. Maia
Affiliation:
Laboratório de Estudos Estruturais Moleculares, Instituto de Química, Universidade de Brasília, Campus Darcy Ribeiro, 70910-900Brasília - DF, Brazil.
*
*(Email: felipearsilva@gmail.com)
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Abstract:

This work shows a part of a theoretical study of Polymer-Clay Nanocomposites (PCN) formed by an acetylated amylose segment and fatty acids present in the Pequi oil, a fruit from the Brazilian Cerrado, in aqueous medium, including or not, organophilized montmorillonite (MMT-O). The simulated systems aim to provide qualitative information about the molecular movement among diverse chemical species; their structural and behavioral correlations and essential intermolecular forces. The calculations were carried out by Molecular Mechanics and Dynamics methods with the Polymer Consistent Force Field-interface. Simulation results had shown behavioral differences between systems. Without MMT-O, the acetyl amylose residues quickly became coiled, most of the fatty acids cover its surface, and water molecules are stabilized over the polysaccharide portions free of fatty acids. With MMT-O the fatty acids show a potential plasticizing effect due to the greater compatibility between the components of the studied system, since the organic assemblage is strongly attracted by the electrostatic force of the clay. Besides, water molecules flow to the clay layer, while the non polar portion of fatty acids increase their flexibility, in spite to stay attached to acetyl amylose, progressively coiled, through hydrogen bonds. This behavior is interpreted as an improvement in the miscibility of the oil. The new knowledge acquired about these molecular systems encourages us to increase the models complexity, and undertake further studies in the design of PCNs with biopolymers.

Keywords

compositepolymerinteratomic arrangements
Type
Articles
Information
MRS Advances , Volume 3 , Issue 29: Biomaterials and Soft Materials , 2018 , pp. 1659 - 1663
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Copyright
Copyright © Materials Research Society 2018 

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References

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