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Research in our group centers on the development and application of modeling and simulation methods to elucidate the structure-property relationship of soft materials. It is partially fueled by the advances in synthetic and fabrication techniques (and an understanding of nature's material-design strategies) which allow an unprecedented control in the creation of numerous novel building blocks (polymers and particles) and their assembly into unique ordered structures. Our work attempts to predict the formation of these fascinating phases and to explore their yet uncharted thermophysical properties, which could unveil potential applications and lead the way to more targeted experimental studies (by our collaborators). Examples of these efforts include the prediction of strain-induced multiple-ordering transitions in networks (which constitute a novel toughening mechanism), prediction of novel liquid crystalline phases in systems containing odd-shaped particles, elucidation of the structure and stability of co- and bi-continuous phases in neat block copolymers and nanoparticle-block copolymer composites, and the analysis of folding and adsorption phenomena of proteins and DNA interacting with surfaces. Our work entails constructing statistical mechanical models and solving them via molecular dynamics or Monte Carlo methods. We have not only used and developed numerous Monte Carlo methods, but also worked out their "synthesis" into generalized frameworks.

Fernando Escobedo's Poster