Particulate emissions in the nanoparticle size range are related to two pressing environmental problems - the health impact of fine particles and global warming. The problems of both climate change and health effects point to the question of characterizing chemical and physical properties of atmospheric particles, which is obviously related to the relative role of natural and anthropogenic processes in their formation. Combustion is the main process through which man continuously injects particles into the atmosphere. More importantly, these particles are produced at the smallest sizes physically possible in the form of clusters with nanometric dimensions. Therefore, it is clear that it is not possible to give a precise answer to the environmental problems outlined above, without going deeper into the chemistry and physics of the formation of particles at high temperature during combustion processes, and following their subsequent evolution and fate at ambient temperature.

The theoretical nano-science we are developing involves a novel multiscale computer simulation approach to study the formation and fate of carbonaceous material. The use of multiscale methods, such as the Kinetic Monte Carlo technique combined with Molecular Dynamics, can make it possible to follow the transformations that occur during nanoparticle formation in a chemically specific way, providing information on both the chemical structure and the configuration of the nanoparticles and young soot particles. This approach provides a connection between the various time scales in the nanoparticle growth and self-assembly problem, together with an unprecedented opportunity for the understanding of the atomistic interactions underlying nanoparticle structures and growth.
The Violi’s research group is developing computational methodologies to bridge the length and time scales in the important area of nanocluster self-assembly via coarse-graining techniques. This powerful new approach will not only have a large impact for understanding combustion-generated carbon nanoparticles, but also in the general area of nanoparticle self-assembly.

In short, there is a lifetime of remarkably interesting research to be done in this area, and we are pushing forward this frontier with powerful computer modeling approaches.

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