Composite multiscale chemical informatics for formulations: challenges and solutions
2011
Chemical
Informaticslives in a
twilightzone between
informaticsand mathematics on the one hand, and physical chemistry on the other hand. One could count numerous success stories of application in chemical and pharmaceutical industries. So far, the focus has been on correlating some
molecular descriptorwith measured activity. New challenges arise when one wishes to extend application into such complex problems as steered self-assembly, or, as it would be known in industry, formulation. One may think of, for example, correlating complex polymer and surfactant mixtures for some drug delivery system. But applications also include finding better ways to stabilize
asphalteneaggregates in oil recovery; or finding more efficient ways to design
laundrysofteners; or to design high impact composite materials. In all these areas, and still more, taken from real cases studies in industrial
soft matterresearch, one is interested in
understandingand
designingsome aggregation on length and time scales that surpass traditional
molecular modeling. Such self-assembly process can be understood by applying concepts from
multiscale modeling, that combine techniques from quantum to atomistic to
coarse grained modeling.
Multiscale modelingis finding rapid inroad into industrial research as a pragmatic way to address problems that could not be addressed at all by traditional
molecular modeling. The question then naturally arises, if one could combine chemical
informaticswith
multiscale modeling, in the spirit of past successes of Chemical
Informaticsin combination with
molecular modeling, in such way to extend the application even further. I will discuss these novel concepts in the framework of the Chemistry Unified language Interface (CULGI), a generic scriptable computational platform for
multiscale modeling, including statistical analysis. CULGI is developed in the context of a large international industrial consortium, with offices in Europe, USA and China. Sponsors include several government EU projects NANOMODEL and SELFMEM, and Dutch Aptalife. The CULGI software is distributed through an extensive service network.
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