Preliminary multiscale studies of the montmorillonite, amylose and fatty acids for polymer-clay nanocomposite modeling
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MRS Advances © 2019 Materials Research Society DOI: 10.1557/adv.2018.684
Preliminary multiscale studies of the montmorillonite, amylose and fatty acids for polymer-clay nanocomposite modeling Felipe A. R. Silva1, Maria J. A. Sales2, Mohamed Ghoul3, Latifa Chebil3, Elaine R. Maia1 1 Laboratório de Estudos Estruturais Moleculares, Instituto de Química, Universidade de Brasília, Campus Darcy Ribeiro, 70910-900 Brasília - DF, Brazil.
2
Laboratório de Pesquisa em Polímeros e Nanomateriais, Instituto de Química, Universidade de Brasília, Campus Darcy Ribeiro, 70910-900 Brasília - DF, Brazil.
3 Laboratoire d´Ingénierie des Biomolécules, Ecole Nationale Supérieure d'Agronomie et des Industries Alimentaires, Institut National Polytechnique de Lorraine, Université de Lorraine. 54501, Vandœuvrelès-Nancy, France.
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.
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INTRODUCTION: More than ever, biodegradable polymers attract much attention in polymer science [1]. Although some biopolymers, like starch, presents disadvantages such as poor processability and others [2]. In order to circumvent those disadvantages, researchers mix those polymers with compounds such as clays [3]. Our group studies experimentally and computationally systems formed of starch plasticized with vegetable oils, from the Brazilian Cerrado, and organically modified montmorillonite with cetrimonium ions (MMT-O), in an effort to produce polymer-clay nanocomposites (PCNs) [3]. This work presents the final part of a theoretical study of a PCN composed by: amylose, fatty acids in the proportion of pequi vegetable oil and the phyllosilicate montmorillonite (MMT) studied, as a simplified model, in order to simulate in multiscale their structural and behavioral correlations. EXPERIMENTAL DETAILS In order to study the morphology of th
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