GIL REBAZA Arles Victor
Elasticity of the polymers and composite forces of van der Waals
T.C. FARIAS GUIMARAES; A.V. GIL REBAZA; W.M. PACHEKOSKI
Brazilian Applied Science Review
Brazilian Journals Publicações de Periódicos e Editora Ltda.
The objective of this work is to establish a link between theoretical and experimental researches to better understand the various characteristics of Materials Engineering and Science using the following polymers and their composites: Thermoplastic Butadiene-Styrene (SBS) Rubber; Nanocomposite Thermoplastic rubber-Bentonite modified; Pure Polypropylene (PP) and Nanocomposite Interpolated Polypropylene. All calculations were performed using the Vienna Ab-initio Simulation Program (VASP) code, which is a complex package to perform ab-initio quantum molecular dynamics (MD) simulations using pseudopotentials and a set of flat wave bases. We made two cases for the calculations, first we consider the H atoms free and, second, we consider all the atoms free to be moved. The degrees of liberality of atoms C and H were studied as an attempt to understand the reduction of rubber elasticity. This work showed the powerful help of computational methods to interpret experimental data such as Nuclear Magnetic Resonance (NMR), X-rays, mechanical tests, and are important tools for the study of the molecular process capable of predictingsystem behavior. Finally, the highest energy in the SBS molecule that has not been relaxed is an estimate of the state instability.