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Research Overview

      Molecular simulations have become very powerful tools that are dramatically impacting our understanding of matter at the molecular level. Using such approaches, we can examine collections of molecules interacting and evolving thereby providing new scientific insights. The overall aim of this research is to probe the microscopic behaviour of liquid and solid systems to further our understanding of their various chemical and physical properties, their transformations and reactions within them. This research endeavors to improve our fundamental understanding of, for example, how and when ice, gas hydrates and metal-organic framework materials may form. It may also eventually lead to new ways to inhibit gas hydrate plugs in pipelines or to help control diseases that have links to the hydroxyl radical, such as cancer and aging. The results of this research have potential for leading to broad impact across a wide range of fields, including for example improved health-care outcomes, more efficient and effective wastewater treatments, better climate models providing improved weather forecasts, and access to the enormous energy wealth currently stored in vast reserves of natural gas hydrates.

      The work in the Kusalik research group, which incorporates several interconnected and complementary themes, will continue to build on our established leadership in using molecular simulations in four project areas: nucleation of gas clathrate hydrates and ice, crystal formation of metal-organic framework materials (MOFs), crystal growth of advanced materials, and the behaviour of the hydroxyl radical (OH*) in various aqueous environments. Our studies of nucleation and the processes underlying the formation and growth of crystals will probe molecular arrangement and their dynamics in order to characterize key structures and events, and their roles within these ordering processes. Gas clathrate hydrates, ice, metal-organic frameworks (MOFs), and potassium dihydrogen phosphate (KDP) crystals, materials of broad interest and importance, will be primary focuses of our attention. Another challenging area we have examined, and made significant advances within, is the molecular simulations of the hydroxyl radical (OH*) in condensed phases. The local structure and its impacts on this key chemical species (e.g. within, or on the surfaces of, water or ice) will be explored, where we will probe the interactions and reactions of OH* with various small molecules important to atmospheric and biochemical contexts. Multiscale modeling approaches will be a common theme across many aspects of this work. We will continue to pioneer new analysis and visualization tools, including machine learning, to allow us to gain novel insights and groundbreaking results from the simulations performed.

     Click on Projects for further details on specific projects.