[SY-H10] In silico design of self-assembly nanostructured polymer systems by multiscale molecular modelling
Invited
One of the major goals of computational material science is the rapid and accurate prediction of properties of new materials. In order to develop new materials and compositions with designed new properties, it is essential that these properties can be predicted before preparation, processing, and characterization. Despite the tremendous advances made in the modeling of structural, thermal, mechanical and transport properties of materials at the macroscopic level (finite element (FE) analysis of complicated structures), there remains a tremendous uncertainty about how to predict many critical properties related to performance, which strongly depends on nanostructure. It is then essential analyze the structure at molecular level, with all the chemical and physical implication. Currently, atomistic level simulations such as molecular dynamics (MD) or Monte Carlo (MC) techniques allows to predict the structure and properties for systems of considerably large number of atoms and time scales of the order of microseconds. Although this can lead to many relevant results in material design, many critical issues in materials design still require time and length scales far too large for practical MD/MC simulations. This requires developing techniques useful to design engineers, by incorporating the methods and results of the lower scales (e.g., MD) to mesoscale simulations. In this work, we present applications of multiscale modeling procedures for predicting macroscopic properties strongly depending of interactions at nanoscale scale. Several different polymer systems of interest in the area of materials sciences and life sciences will be considered. including (i) functionalized nanoparticles in nanostructured polymer matrices (localization of gold nanoparticles in di-block copolymers and selective placement of magnetic nanoparticles in diblock copolymer films, (ii) functionalized nanoparticles in un structured polymer matrices (effect of chain length and grafting density) and (iii) self-assembly organization for biomedical applications (on nanoparticles and multivalent self-assembly building blocks in nanoparticles.