Estudo por dinâmica molecular de oligômeros e polímeros de PET, PP e PCL para obtenção de propriedades físico químicas
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Data
2024-04-11
Autores
Uliana, Fabricio
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Universidade Federal do Espírito Santo
Resumo
This work seeks to obtain data regarding the thermal behavior of some of the main polymers used. For this, it was necessary to develop software that assists in the creation of polymeric systems with a mass greater than 10000 g∙mol-1 parameterized with the OPLS-AA force field. This software was developed using the C++ language with a graphical interface built using the QT framework and was named FPolymer. The polymeric models generated by the developed program were submitted to a molecular dynamics calculation protocol. The structures of the polymers undergo stages of energy minimization using different algorithms followed by molecular dynamics in vacuum for 10 ns so that the packing of the structures occurs. This process is carried out in quintuplicates generating five distinct structures that are submitted to dynamics of 100 ns for structural equilibration and then, dynamics of 100 ns with heating ramp are performed. With this procedure, it is possible to obtain data such as volume variation, density, radius of gyration, coulomb energy, among others, as a function of temperature and with this it was possible to identify properties such as density, melting point and transition temperature for the polymers PET, PP and PCL. The values obtained are within the ranges of the values obtained experimentally showing that both the created models and the proposed calculation protocol are efficient for carrying out computational studies of these polymers enabling the realization of several future studies including even the formation of blends and obtaining their properties.
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Química de polímeros , Química computacional , Dinâmica molecular , Comportamento térmico de polímeros