Nanotech 2010

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

J.G.E.M. Fraaije, J.-W. Handgraaf, S. McGrother, S. Nath, J. Groenewold
Leiden University, NL

Keywords: multi-scale modeling, industrial emulsions, polyeolefin blends, crude oil dispersions


Emulsions are at the heart of many a soft material of practical industrial interest; one finds them in such frivolous systems as ice-creams, but also in food and cosmetics and, as we discuss here, in high performance plastics and crude oils. What is the same in all these systems is the enormous diversity in chemical signatures of the constituent chemicals. Such ?random chemistry? is commonly overlooked in simulation and modeling, due to the seemingly impenetrable complexity, but the inevitable randomness has very serious consequences for morphology and stability, foremost the formation of compound core-shell structures in which layers of molecules produce, what could best be described as, ?gradient droplets?. We have studied such behaviors for two materials of industrial relevance: reactor blends of Poly Ethylene and Poly Propylene and asphaltene emulsions in crude oils. By way of multiscale modeling, including scales from molecular to mesoscopic, we discovered a common thermodynamic footing of these very different systems, that may be of interest to many more industrial emulsions. In particular, the analysis suggest that core-shell structures should be the rule, not the exception, with in-droplet phase separation into a at least a few phases. Conditions apply where the core shell structures are spherically symmetric, or of broken symmetry wit buds and lens formation. The new insight immediately leads to alternative rational design strategies for emulsion modifiers, that are meant to stabilize or inversely break the emulsion systems. All simulations are with the novel CULGI (Chemistry Unified Language Interface) scripted software library, that was designed especially for industrial multiscale modeling. The Culgi consortium is sponsored by a number of companies and EU projects, including Nanomodel (Nanocomposites) and Selfmem (Membranes).
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