Grant: Discovery Grants Program - Individual

Development of new useful substances and finding new ways of using those already known are at the heart of modern science and technology evolution and progress in general. Continuing advances in these areas are instrumental in such important for Canadian society areas as new efficient materials, ecologically clean environment, renewable energy sources, quality of life, leadership and future success in the world. The proposed research program addresses the important aspect of modelling these processes at molecular level in order to inspire and guide future experiments. One direction is related to the design of new molecular systems composed of molecules inserted between oppositely charges ions which then stretch and hold the molecules in-between. This is expected to enable a high sensitivity of such systems to light of certain wavelengths, thus facilitating development of efficient optical (e.g. infrared, microwave) detectors, and possibility to store a significant amount of energy which could be extracted upon release of the trapped molecules, with a prospect of new efficient energy-storage solutions. Moreover, the molecules could undergo transformations under pressure of the mutually attracting ions by either changing shape or even forming new, strengthening or weakening original bonds up to their breaking. As a result, the molecules may acquire different structures and, accordingly, new properties. Alternatively, two molecules may be trapped between the counter-ions and pressed into one another, facilitating their reaction and formation of a new molecular species. The electric field of the framing ions could also contribute to these assisted reactions. Furthermore, such systems would quite strongly attract to one another, which facilitates their assembling into aggregates and, in particular, making ordered structures with potentially useful properties. Another possibility here is that when the systems are in close proximity, a chemical reaction between the inserted molecules may occur, which is rather unlikely otherwise. Again, the reaction may be further facilitated by the electric field of the ions. The above work is to be carried out via extensive calculations on high-performance computing facilities available at and through UOIT. The reliability of predictions will be tested wherever possible against available experimental data. This research will support the leading positions of Canada in the highly prospective area of Nanoscience and enable leadership in the modern and future technology.