(563d) A Complete Multiscale Modeling Approach for Polymer-Clay Nanocomposites

In order to develop new materials and composites with designed original properties, it is essential for these properties to be predicted before preparation, processing, and experimental characterization. Computer-assisted molecular simulations can then play a major role in this context. Given these concepts, however, it is necessary to carry out calculations for realistic time scales fast enough to be useful in design. This requires developing techniques useful to design engineers, by incorporating the methods and results of classical, low scales quantum mechanics/molecular dynamics (QM/MD) simulations to mesoscale modeling (MS) to finite element (FE) calculations [1-3]. Here, we report the results of our efforts in developing a hierarchical procedure for bridging the gap between atomistic and MS/FE simulations for PCN design. According to the computational recipe, all necessary parameters of the mesoscopic models are estimated by an ad hoc, step-by-step procedure involving different QM/MD calculations. Finally, the mesoscopic simulated structures are passed on to the FEM calculations, to estimate the macroscopic properties of the PCN (e.g., Young modulus, diffusivity, etc.). The global perspective of our work is the complete integration of all available simulation scales, in a hierarchical procedure to provide an efficient and robust simulation protocol for the successful design of PCNs of industrial interest and the prediction of their final performance.