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Original Article

Molecular dynamics studies of amylose plasticized with Brazilian Cerrado oils: part I

Silva, Felipe Azevedo Rios; Sales, Maria José Araújo; Paterno, Leonardo Giordano; Ghoul, Mohamed; Chebil, Latifa; Maia, Elaine Rose
Abstract: Biodegradable polymers have become part of the realm of polymer science with specially when associated to renewable sources. Unraveling the plasticizer effect of natural occurring fatty acids in the Brazilian Cerrado on amylose oligomers was aimed in this work in an aqueous environment. Since the interactions within a material are of extreme importance to its molecular behavior, the main focus was directed to the molecular interactions whether intra or intermolecular type. Molecular Mechanics and Dynamics were carried out to shed light on this issue. The simulation results suggest the fatty acids could perform as efficient plasticizers for more complex polysaccharides such as starch. It also highlights the importance the solvation on the system stabilization, thus contributing to a clearer understanding of the chemical interactions role on plasticization. Our results provide a basis for simulating more complex systems such as a clay-mineral which will culminate in the parameterization for mesoscale studies.
amylose, Cerrado oils, molecular mechanics and dynamics, plasticization, polymer consistent force field

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