The development and utilization of new technologies using supercritical carbon dioxide (sc-CO2) makes them quite attractive their using in new nano-electronic devices and understanding of novel mechanisms for drug transfer in human organism.
The main purpose of this proposal is the theoretical study molecular complex formation in sc-CO2 solutions induced by their interaction with low energy electrons that leads to weak electron localization. As a main tool for the theoretical treatment of these systems we will use Car Parrinello molecular dynamics (CPMD).
The systems to be considered are of importance both from the fundamental as well as practical viewpoints because of their using in the preparation of functional components for nano-electronic devices and for selectively removing metals (actinides) from contaminated surfaces.
Studies of electron attachment to Van Der Waals clusters can be particularly useful from point of view that they can be considered as nanoscale prototypes for investigation of the effects of solvation on the characteristics of both solvent and solvated particles, due to the interaction between a solvated molecule or ion and its surrounding solvent environment.
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