We discuss some of our results in the framework of the Culgi industrial modeling consortium, in particular the aggregation and surfactant stabilization of asphaltene molecules. Such aggregates are extremely heterodisperse, where traditional colloid models all fail: these are particles with intrinsic instability on all scales, and a gradient composition. Such type of extreme heterodisperse aggregates can also be found in a wide range of other applications: in the biosphere as degradation products, in biomaterials as lignine, and, of course, in almost any laundry system. The aggregation study is a typical example in the quest for the rational design of industrial complex fluids, using (coarse-grained) molecular simulation, where one always faces three challenges: (i) the identification of a proper molecular representation, (ii) the automatic fragmentation and parameterization of the coarse-grained units, and (iii) the identification of the simulation protocol.  These three challenges are very different, depending on the requested speed and accuracy: from selecting descriptors and statistics in Quantitative Structure Property Relations, to full a blown quantum calculation, to some engineering type equation based model.  The theoretical challenges in addressing these issues in an integrated and unified way, is perhaps the most daunting endeavor in current computational chemistry.

Fundamentals of the thermodynamics of extremely heterodisperse aggregates with application in biomaterials (lignine), crude oil, and biosphere

246th National Meeting (2013)

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