Molecular dynamics simulations of montmorillonite reinforcing amylose plasticized by Brazilian Cerrado oils: polymer-cla
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Research Letter
Molecular dynamics simulations of montmorillonite reinforcing amylose plasticized by Brazilian Cerrado oils: polymer–clay nanocomposite Felipe Azevedo Rios Silva, Laboratório de Estudos Estruturais Moleculares, Instituto de Química, Universidade de Brasília, Campus Darcy Ribeiro, 70910-900 Brasília—DF, Brazil Maria José Araújo Sales, Laboratório de Pesquisa em Polímeros e Nanomateriais, Instituto de Química, Universidade de Brasília, Campus Darcy Ribeiro, 70910-900 Brasília—DF, Brazil Mohamed Ghoul and Latifa Chebil, 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, Department of Chemistry, University of California, Irvine, California 92697, USA Elaine Rose Maia, 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 [email protected] (Received 4 January 2018; accepted 6 March 2018)
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.
Introduction Natural plasticizers have been studied in biodegradable films, and several researchers have developed works with a focus on fatty acid from vegetable oils.[1,2] M. J. Sales research group[1] studied the plasticizer-like features of starch films using fatty acids found in some fruits of the Brazilian savannah—“the Cerrado”, the second largest biome in Brazil.[1] The vegetable oils of “Pequi” (Caryocar brasiliense) and of “Buriti” (Mauritia flexuosa L.), when mixed with starch, could produce flexible films with good thermal stability.[1,3] Even though biodegradable polymers from renewable sources are good alternatives for the industry, synthetic polymers are preferred because of their superior physical properties, such as high softening point and modulus.[4] In this case, the inclusion of other particles, known as fillers, is an important strategy to improve the properties of biodegradable polymers.[1–4] A class of promising materials is polymer–clay nanocomposites (PCNs),[3–6] produced when a polymer matrix is mixed with clay granules—filler agents—in nanometric proportion. Since polymers from natural sources are part of a class of organic mate
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