Nanotech 2010

Multiscale Modeling of Industrial Emulsions: Fundamentals of Random Chemistry in Polyeolefin Blends and Crude Oil Dispersions

Johannes G.E.M. (Hans) Fraaije

Johannes G.E.M. (Hans) Fraaije

Chair, Soft Matter Chemistry Department

Leiden University

I am currently chair of the Soft Matter Chemistry department at Leiden University, supervising both an experimental synthetic group and modelers. I am also founder of the Culgi Multiscale Modeling Consortium, that since its inception in 2004 has grown to an international network organization with presence in Europe, USA, China and Japan. Culgi is sponsored by a number of diverse companies, ranging from pharmaceutical industries, chemical companies and personal care companies to polyolefin manufacturers and petrochemical companies. In addition Culgi participates in EU projects Multimatdesign, Nanomodel and Selfmem, and projects sponsored by the Dutch space agency.

Before, in the early 90?s I invented ?Mesodyn?, the first commercial mesoscopic modeling method for polymer blends. Mesodyn, being based on 3D continuum Flory-Huggins theory, was and continues to be a very powerful method for studying spatial phase formation. But the new Culgi consortium deals with much more than continuum mechanics, and can be applied to a much wider range of chemicals, including colloids, surfactants, polymers,?Methods include QSAR/QSAPR, quantum, and molecular and mesoscopic modeling. It is especially stimulating to be able to develop ?hybrid? methods, that combine within one workflow or script various scales into one model. I find it also very rewarding to use multiscale modeling in undergraduate classes, and see how students write there first scripts as a computer game scenario.

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