Dennis Salahub aims to model complex systems in multiple disciplines (chemistry, physics, biology and material sciences) with the goal of using those models within complex environments to better understand how chemistry can be applied to real-world challenges. This could lead to a more energy-efficient exploitation of oil sands, among other uses. Dr. Salahub has contributed to a software package (deMon2K), which is freely available to other academics working with the density functional theory to make calculations.
The modeling of complex systems in chemistry, physics, biology, materials science and related disciplines has taken great strides in recent years. In the areas of interest to this proposal, advances in quantum chemistry, molecular mechanics and molecular dynamics, in statistical and stochastic methodologies and in the treatment of kinetic networks are merging. And an embryonic-systems approach is emerging. Some of the most interesting frontier work is interdisciplinary and integrative in nature and requires theories and methodologies that span large ranges of spatial and temporal scales. The long-term goal of my research program is to contribute to the development of such multi-scale modelling methodologies, to their implementation in efficient computer codes and their application to catalytically driven processes in complex biological and energy-related environments. Success would lead to a better understanding of biological systems, of how biochemical reactions are coupled to larger-scale properties of cellular components and of how they work together. The methods can also be used to understand petroleum chemistry under realistic conditions, such as those in heavy oil deposits or in the oil sands. All of the projects outlined in this proposal require substantial high performance computing resources; the quantum mechanical methodologies are particularly demanding in this respect. The availability of a Compute Canada RAC allocation is crucial to the success of these projects.