SIMULATION IS used in many areas of science
and engineering, ranging from the design of building and predictions to making predictions
about climate change and the spread of disease. In chemistry and materials science, simulations
are used to predict and understand chemical phenomena and properties ranging from reactivity,
reaction mechanisms, thermodynamics, kinetics, and materials properies. In this context,
simulation has emerged as an indispensible tool in chemical research, with the results of simulations
both explaining and guiding experimental research.
|
OUR RESARCH focuses on practical computational chemistry.
That is, we use chemical simulation to study systems, processes and phenomena that are of real-world interest,
and develop new methods that allow us to perform these simulations in a more effective manner. As a result,
our research involves both the development and application of chemical simulation methods, with a high degree
of integration between these two areas.
|
THE APPLIED component of our research program is currently
focused on studying the interplay between mechanical stresses and chemical reactions. This particular area has
applications in the context of identifying and exploring reactions that occur in response to the extreme
conditions encountered in sliding contacts (tribochemistry), which in turn further our understanding of friction,
wear, and lubrication, and the potential for directing the outcome of chemical reactions through the application
of mechanical stresses (mechanochemistry). The general strategy taken in our applied research involves using
chemical simulation techniques to gain fundamental insights into the behaviour of various chemical systems, and
then to use the resulting data to develop more general predictive models that can be used to guide experimental
and industrial research efforts. We do not adhere to any specific theoretical methodology to study these problems,
but rather employ the most appropriate approach for the problem at hand. As such, our group uses simulation
methods that include force-fields, density functional theory, high-level ab initio calculations, and
first-principles molecular dynamics simulations.
|
IN ADDITION to applied research, we develop chemical
simulation techniques. In particular, we are interested in developing ways to accelerate molecular dynamics
simulations of chemical reactions, interpret the changes in electronic structure that occur during reactions,
and address challenges associated with describing electron correlation. In general, our method development
efforts are driven by the needs of our applied research.
|
OVERALL, THE research performed in our group is quite
multidisciplinary, with aspects related to chemistry, physics, applied mathematics, computer science, engineering
and materials science. As such, many opportunities exist for students interested in acquiring skills related to
these areas. Students and researchers interested in joining the group should contact Dr.
Mosey.
|
DESCRIPTIONS OF current projects can be found accessed through
the following links:
Temporal QM/MM, Tribochemistry,
and Mechanochemistry.
|
|
WE ARE grateful for funding through NSERC (Discovery
and CREATE grants), the Ontario Ministry of Research and Innovation (Early Researcher Award), Queen's Chemistry,
and the Xerox Research Centre of Canada. We are also thankful for computing resources provided
through Compute Canada.
|
