59th Annual Report on Research 2014

With the provided funding, we have been collaborating with the experimental groups of Mark Schlossman (UIC), Rafal Klajn (Weizmann), Francesco Stellaci (EPFL), Nathan Gianneshi (UCSD), and Amin Khojin-Salehi (UIC). With RK, and FS we have been working on the self-assembly and activity of nanoparticles, with NG we worked on the self-assembly of micelles, and with AS we studied novel materials for electronic transport, molecular sensing, and catalysis.

Using our multiscale simulation approaches, we have figured out: 1) What forces control the self-assembly of nanoparticles observed in experiments and how can these forces be modified, 2) what controls the specific activity of nanoparticles and micelles observed in experiments, and 3) what determines the electronic properties of selected nanoscale materials? Using large scale computational simulations, we have been describing materials with multiscale methods to decipher the self-assembly of nanoparticles at interfaces of different ionic solutions (MS) and chiral magnetic columnar structures (RK). We have also studied the solvation of nanoparticles with different diameters, types of ligands, and solvents (FS) and the structure of self-assembled micelles (NG). We have also examined how CO2 reduction is possible on MoS2 substrate and what causes a huge selectivity in molecular detection in graphene grain boundaries (AS). In the attached figure, we show the systems studied. All these studies were published in top journals.

The self-assembly studies that we govern are truly fundamental, since they target the atomic-level forces that are responsible for the formation of new materials, their properties, and activities. As such, the results that we are obtaining are essential for the understanding of the self-assembly theories. The gained knowledge can be used in the design of new materials, filtration membranes, and nanoparticles with active ligands. We are also developing novel approaches which can be used in studies of material systems in general. All our students and readers of our papers are exposed to the processes described above, where knowledge is gained, developed, and passed from field to field. The students are gaining an extremely good training, which means that there is a high demand for them. They are truly universal and not afraid of new concepts and approaches. Simply, they gain a common sense about all the necessary steps related to practical science. Since many of our collaborators and their students are chemical engineers, they take the gained knowledge in those areas as well, and ultimately have an impact on the technologies that are developed in these days.

The large number of relevant results that we obtained through the ACS PRF funding has dramatically impacted the group members who took part on the Projects. The PI has applied for a promotion to a Professor level, Dr. Artem Baskin graduated and received a postdoctoral position at Berkeley Lab, and Mr. Henry Chan has completed his thesis. Other graduate and undergraduate students of the group have also benefited indirectly from the knowledge that we acquires in this research.