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Preliminary multiscale studies of the montmorillonite, amylose and fatty acids for polymer-clay nanocomposite modeling

Published online by Cambridge University Press:  03 January 2019

Felipe A. R. Silva ,
Maria J. A. Sales ,
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.
Mohamed Ghoul
Affiliation:
Laboratoire d´Ingénierie des Biomolécules, 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 d´Ingénierie des Biomolécules, 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: [email protected])
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Abstract:

This work presents the mesoscale step of a theoretical study of a Polymer-Clay Nanocomposite (PCN) composed by starch, pequi vegetable oil and montmorillonite (MMT), a phyllosilicate. In the present study, amylose oligomers, oleic, palmitic and stearic acids in the proportion found in that vegetable oil and MMT were studied, as a simplified model, in order to simulate in multiscale their structural and behavioral correlations. The calculations were carried out by Dissipative Particle Dynamics (DPD), at 363 K, using Materials StudioTM suite. The DPD model had its interaction parameters calculated from previous MD simulations. It was observed that the organic material concentrated near the MMT surfaces, which correlated with the MD results, implying in the validity of the model. The new knowledge acquired about those molecular systems, works as a starting point to build more complex models and, if the theoretical work converge with the experimental findings, encourages further studies in the design of PCNs with biopolymers.

Keywords

biomaterialcompositemodeling
Type
Articles
Information
MRS Advances , Volume 4 , Issue 20: Biomaterials and Soft Materials , 2019 , pp. 1155 - 1160
Copyright
Copyright © Materials Research Society 2019 

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References

References:

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