University of Calgary

Peter Kusalik

  • Professor
  • Physical Chemistry

Currently Teaching

Research Interests

Dr. Kusalik's research program focuses on model studies of condensed-phase (solid, liquid, or solution) systems, where molecular simulation will be the primary research tool. The principal aim of this work is to probe the microscopic behaviour of these systems and to further our understanding of it's relationship to the macroscopic (bulk) properties of the condensed states of matter and their transformations. The insights gained through his research will impact upon many areas of the discipline of chemistry, as well as on such far ranging fields as atmospheric science, materials science, and molecular biology.

The work within his research group continues in several exciting areas. They will explore new models and new methodologies to perform simulation studies not previously possible. The local structure and dynamics in molecular liquids and solutions will be probed to further our understanding of microscopic behaviour. Working at the forefront of the molecular modeling of liquid-solid phase transitions, they will examine heterogeneous crystal growth, both from pure liquids and from solution. The (homogeneous) nucleation of crystals will also remain as an area of study. Throughout much of this work, water will continue to be a focus of our attention. They will continue to build on the leadership they have established in aqueous systems, where their interests have now expanded to include effects of quantization on molecular motion and their implications to bulk properties.

The following is a list of more specific projects:

  • Study of heterogeneous crystal growth to provide insights into the microscopic (and macroscopic) properties of solid/liquid interfaces and the mechanisms of growth (and melting). Systems to be examined include ices, gas hydrate crystals (with different guests and under various conditions), and crystal growth from solution.

  • Study of configurational temperature and its relationship to phase-space sampling in dynamical systems.

  • Study of homogeneous crystallization (nucleation) of molecular liquids to determine the underlying mechanisms and critical.

  • Quantum molecular dynamics studies of liquid water and ice. Questions to be explored include:
    •  Can rotational tunneling significantly impact the observed dynamical behaviour in supercooled water?
    •  Does quantization greatly enhance crystallization rates in water?
    • Is there a relationship between quantum rotational uncertainty and the ferro-electric phase transitions observed for some ices?
  • Study of dynamics of chiral molecules in solution; investigation of applied field effects on solutions of chiral molecules to determine if such fields can be effectively used to achieve physical seperation in real solutions.

  • Study of the structure and dynamics of non-electrolytes in aqueous solution; the importance of hydrogen-bond balance, hydrophobicity, and microheterogeneity will be explored.

  • Study of the hydration structure around a gel forming polymer (e.g. polyacrylamide) and measurement the potential of mean force between polymer units in aqueous solution.

  • Study of neuronal ion channels; the role played by water in ion transport and the properties of the water in these localized and highly specialized environments.
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