Norma-Aurea Rangel-Vazquez and Juan-Ramon Campos-Cruz
Instituto Tecnologico de Aguascalientes, Mexico
Posters & Accepted Abstracts: J Proteomics Bioinform
Today, nanotechnology has generated an increase in the design of new nanomaterials which cut across biological barriers for application in the human body. On the other hand, the application of quantum chemistry models allow modeling, predicting and designing new nanomaterials with specific properties and structure for specific applications due to manipulation of nanoscale materials. In this investigation is first model with AM1 cross linking of PU/graphene nanocomposite (NMC), in which graphene was introduced in order to improve the properties of PU and its wide medical application, then the minimum amount is determined for PMMA absorption in the NMC. By applying Monte Carlo method the effect of temperature (273, 308, 310 and 313 �°C, respectively) were studied to determine the behavior of NMC/PMMA in the prosthetic design. Calculations were: Molecular geometry where by Gibbs free energy (-22331, -22537, -22560 and -22552), we observed that there are minimal changes of 0.1% to several temperatures (273, 308, 310 and 313K); however, there would be NMC decomposition in the grafting. The partition coefficient (Log P) shows a positive value (24.77) which would be verified that this reaction with polar solutions in the human body. The main signals FTIR about the cross linking of PU/graphene, where were seen that the temperature only causes displacements in the different signals, also observed that the cross linking of the PU/graphene occurs in the carbonyl bonds and CH forming hydrogen bonds and PMMA is added when the absorption is carried out through the CH-graphene. Electrostatic potential maps (MESP) of the NMC at different temperatures were appreciated that nucleophilic zones (CH bonds) identified bonds, while electrophilic zones are located in the carbonyl group. These results verify that the prosthesis has excellent physicochemical properties independently of changes in body temperature.
