Thermophysical properties of graphene reinforced with polymethyl methacrylate nanoparticles for technological applications: a molecular model.

context"Nanostructure of graphene-reinforced with polymethyl methacrylate" (PMMA-G), and vice versa, is investigated using its molecular structure, in the present work. The PMMA-G nanostructure was constructed by bonding PMMA with graphene nanosheet in a sense to get three different configurations. Each configuration consisted of polymeric structures with three degrees of polymerization (such as monomers, dimers, and trimers polymers, respectively). The results obtained make this new PMMA-G material more reliable and useful for several important technological applications, such as the construction of devices for hydrogen storage, batteries, super-capacitors, sensors and solar cells, and dental materials, among others. The PMMA reinforcement with graphene favors its thermal stability maintaining greater dimensional stability against thermal variations (minimal deformation); this is crucial for electronic devices and for packaging systems that undergo repeated thermal cycles during their manufacture, and also they are good thermal insulators. For microelectronic devices, such as chips and sensors, with low thermal expansion coefficients, it may prevent unwanted deformation. The PMMA density increases when it is reinforced with graphene, the polymers tend to be stiffer and stronger, important for applications where greater structural strength is required, and also become less soluble in solvents than pure PMMA and more resistant to the action of chemicals. Comparing a common polyvinyl chloride (PVC) material with the PMMA-G polymer, we found more advantages, such as the PMMA-G is less expensive, it has improved aesthetics, it is less rigid, it has more stable color, and it is less prone to keeping microorganisms alive, among others advantages.

methodsMaterials Studio (MS) software is used as the best and most reliable computational tool in the sense of analyzing some thermophysical properties of graphene reinforced with polymethyl methacrylate nanoparticles. The most stable PMMA nanostructures, graphene and PMMA-G, were obtained by applying density functional theory methods implemented by a DMol