Development and application of multiscale simulation methods for complex chemical and material systems

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Recent years have witnessed an explosion of research and development efforts aimed at harnessing the unique properties of nanoscopic systems. This has led to a nanotechnology industry that is expected to grow to multi-trillion dollar levels (worldwide) over the next few years. The development of functional nanomaterials - nanoscopic structures that can be fine-tuned at the atomic-level to exhibit well-defined electrical, chemical, or physical responses to external stimuli - is a key driver of research in this industry because the ability to exert detailed control over the behaviour of these materials has the potential to lead to breakthroughs in areas ranging from catalysis and medicine to lubrication and energy production. For example, the development of nanoscopic coatings that respond to applied loads by becoming harder will dramatically improve our ability to protect surfaces from wear, while designing molecular cages that undergo chemical decomposition at specific surface sites will lead to improved means of selectively delivering drugs to cells. Chemical modeling provides an attractive means of gaining atomic-level insights that can be used to accelerate the development of functional nanomaterials. However, despite the proven capabilities of computational chemistry in many areas of research, the application of simulation methods to complex systems such as functional nanomaterials remains a significant challenge. The overall goal of this research program is to establish chemical simulation as a practical tool for guiding the rational development of functional nanomaterials. This will be achieved by developing cutting-edge simulation methods that are capable of accurately describing the properties and behaviour of complex chemical systems, and using these methods to shed light on fundamental details pertaining to the formation, properties, and behaviour of functional nanomaterials. This work will facilitate breakthroughs in the large number of fields that are impacted by nanotechnology, contribute to recent efforts to develop strong nanoscience research and development capabilities within Canada, and provide students with opportunities to gain the skills necessary to develop, implement, and apply simulation methods.