There has been an increasing amount of interest in the design and preparation of new biomaterials that can be used in the fabrication of medical devices for artificial prostheses or implant applications. The use of molecular modeling and computational chemistry aids in the design of these materials by calculating different structural properties such as molecular energy, geometry optimization, dipole moments, FTIR, UV-vis, NMR, and others. In this study graphene, polyurethane (PU), polymethylmethacrylate (PMMA) and PU/graphene/PMMA composites have been studied using theoretical calculations. For this work, the AMBER and AM1 simulation methods were used. The results indicate the favorable formation of a cross-linked PU/Graphene composite and adsorption of PMMA.

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