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Requirements for the industrial computational chemistry of nanoscopic soft materials (invited presentation)

S.C. McGrother, S. Nath, J.G.E.M. Fraaije
Culgi USA, US

Keywords: computational nanoscience, self assembly, simulation, soft nanotechnology, multi-scale modeling


The deployment of computational chemistry in industrial and academic research lags behind its perceived potential. Nanotechnology has opened a new and promising front for chemical software to explore. The length and time-scales involved are more readily accessible to modeling than they are to experiment and computational chemistry can elucidate mechanistic underpinnings that can otherwise only be inferred or theorized. Thus the multiscale modeling of the nanoscale soft materials is a particularly fertile area for testing theories, explaining observations, predicting optimal formulations and designing experiments. The innovations in modeling which have coincided with the advent of nanotechnology have led to a new paradigm in which the techniques are no longer seen as stand-alone solutions but as pieces of a unified approach. In this presentation we will look at how modeling can aid in tuning the formulation of industrial soft materials. We will also describe how modeling can tackle issues of chemical diversity such as found in asphaltenes or surfactants. Furthermore, we present case studies involving thermodynamic stability of complex self-assembling systems at the nanoscale. The multi-scale nature of nanotechnology problems (and therefore their solutions) dictates that for modeling to be successful it must be possible to move seamlessly between modeling scales. Attempts to optimize this shift of focus and determine best practices for the transitions will be discussed. Lastly we will discuss the democratization of computational chemistry beyond the realm of the expert modeler and into the hands of the chemist, formulator, and engineer.
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