Queen's University

Dr. Nicholas Mosey

Associate Professor, Department of Chemistry
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Acting Associate Dean (Graduate Students and Research)


After earning my BSc and PhD from the University of Western Ontario, I completed my Post-Doctoral Fellowship at Princeton University in the Department of Mechanical & Aerospace Engineering.  I have been at Queen’s University since 2008, and have been an Associate Professor in the Department of Chemistry since 2014. 

I consider teaching to be an important part of my position as a professor. Over the years, I have taught at levels ranging from first-year undergraduate through graduate courses. The courses I teach are mostly based on general chemistry, quantum mechanics, computational chemistry, or numerical methods. In all cases, I strive to make clear connections between the material presented in class and the chemical concepts learned in other classes. Members of the Mosey Group also teach as teaching assistants in various undergraduate courses, particularly those involving elements of theoretical or computational chemistry.

In the Mosey Group, our research focuses on developing chemical simulation methods and using chemical simulation as a tool for gaining atomic-level insights into the properties and behaviour of molecules and materials. Our method development efforts focus on techniques for accelerating molecular dynamics simulations, developing constitutive models to describe experimental beahviour, and interpreting the changes in electronic structure that occur during reactions. Our applied research is aimed at understanding the interplay between mechanical forces and chemical reactions, with specific attention directed to the areas of tribology and electrocatalysis.

The research pursued by our group involves a high degree of integration between method development, application, and high-performance computing. Due to the multidisciplinary nature of our work, researchers in the group obtain a well-rounded background in theoretical and computational chemistry.


Most Recent Project

Tribology and Tribochemistry-Exploring Friction and Wear

The development of improved lubrication strategies requires a detailed understanding of the atomic-level origins of friction and wear. Our group uses chemical simulations for the purposes of gaining such insights. While friction has been studied for decades with simulations, our group is largely unique in using first-principles molecular dynamics simulations to study friction and wear. The ability to described sliding induced changes in bonding through these simulations has shed light on fundamental details of friction and wear, allowed us to suggest new lubrication paradigms, and has led to improve friction laws.

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Other Projects

  • Nickel-Based Fuel Cells-Refreshing Old Technologies for New Applications

    Our efforts in this area are focused on using quantum chemical calculations, particularly density functional theory and tight-binding density functional theory, to develop a better understanding of the electrochemical properties of nanoclusters composed of Ni-based materials and to study the features of polymer membranes used in alkaline fuel cells.

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  • Temporal QM/MM-Extending the Time-Scales Accessible in MD Simulations of Reactions

    Present work in this area is focuses on developing metrics that permit the identification of behavior that indicates the onset of chemical reaction when the system is being with an FF that is not designed to allow molecules to react. In addition, we are extending htis method by combining spatial and temporal QM/MM methods to extend the time and size scales that are accessible in MD simulations of reactions.

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  • NGWF Basis Sets-Efficient Incorporation of Exact Exchange into Calculations of Periodic Systems

    We have developed a method for calculating EE in periodic systems that uses non-orthogonal generalized Wannier functions (NGWFs) as basis functions. The NGWFs are Fourier series representations of atom-centered basis functions. Unlike conventional planewave calculations, where each planewave is assigned a variational parameter, the Fourier coefficients defining the NGWFs are fixed and each NGWF is assigned a variational coefficient.

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