Simulations and theory of crystal nucleation and growth, ordering processes in solutions, and nanobubble stability and mobility

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In this program we will use molecular simulations to examine collections of interacting molecules representing liquid, solution, and solid systems to provide important new scientific insights. The overall objective of this research is to probe the microscopic behaviour of such systems with the aim of furthering our understanding of its relationship to various key physical and chemical properties of real liquids and solids, and their transformations. This proposal focuses on three key interrelated areas: (i) exploring crystallization and nucleation of 3 important aqueous systems, (ii) probing self-assembly processes in metal organic framework (MOF) systems, and (iii) understanding the stability and mobility of bulk nanobubbles. This work aims to improve our fundamental understanding, for example, of how and when ice, gas hydrates or potassium dihydrogen phosphate (KDP) crystals may form and grow, or of the observed stability and mobility for nanobubbles in aqueous solution. It may lead to superior models that can reliably predict the nucleation of ice, discover new ways to inhibit gas hydrate plugs in pipelines, or reveal how to predict and control nanobubble behaviour in solution. Hence, the results of this research have significant potential for impacting the broader scientific community and for benefitting Canada by leading to, for example, more efficient and effective wastewater treatments, better climate models providing improved weather forecasts, and the ability to better predict and control MOF formation and grow better crystal fibers. This research program will continue to build on the leadership we have established in using molecular simulations in several exciting areas, where significant advances are possible. The formation and growth of molecular crystals will be examined, building upon our expertise and experience with aqueous systems. The focus of this work will be on exploring the underlying molecular mechanisms and making connections to observations from real systems (e.g., the novel crystal nucleation and growth behaviour recently reported for KDP). Ordering processes associated with self-assembly of MOFs, materials of considerable interest and impact across a wide range of applications, will be investigated, where development and testing of multiscale modelling approaches will be a key feature. Aqueous nanobubbles, gas-filled bubbles in water with typical diameters of ~100 nm, will be another focus of study, in which we will develop theoretical models and perform molecular simulations to address important questions about their behaviour (e.g., identify the molecular origins for their unexpected stability). In addition to outstanding scientific training, this program will expose trainees to state-of-the-art theoretical and computational techniques, as well as advanced machine learning tools and visualization techniques, thereby providing them excellent experience and preparation for a wide range of future job opportunities.