The responsible development of the oil and gas reserves is one of the most important issues facing Newfoundland and Labrador. The chemistry involved in off-shore reserves in marine environments is enormously complex and diverse. Molecular simulation has the potential to contribute better technologies to extract petroleum reserves while protecting the environment from harm. This includes the hydrocarbon components of fuel but also toxic contaminants, such as hydrogen sulfide (H2S).
Realistic simulations of these complex systems require that we use more sophisticated simulation methods. Traditional methods assume that the distribution of electron density within the molecules is constant, neglecting electron polarization. Our group develops models that include the effects of electron polarization, which allows us to model these liquids more realistically.
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- Riahi, S., Rowley, C.N. Solvation of Hydrogen Sulfide in Liquid Water and at the Water/Vapor Interface Using a Polarizable Force Field J. Phys. Chem. B 2014, 118 (5), 1373
- Adluri, A. N. S., Murphy, J. N, Tozer, T. Rowley C.N. A Polarizable Force Field with a Sigma-Hole for Liquid and Aqueous Bromomethane. J. Phys. Chem. B 2015 doi: 10.1021/acs.jpcb.5b09041