Computational Chemistry : An Industrial Perspective

Misbah Sarwar
Johnson Matthey

This talk will give an overview of how multiscale modelling approaches are used to understand formulations used in automotive catalysis to reduce emissions from gasoline and diesel vehicles. Cu zeolites are used to reduce NOx from diesel emissions and the talk will show how DFT simulations are used to understand Cu location in zeolites and interaction with SCR reactants such as NO and NH3. Moving up the length scales the talk will then describe how forcefield based MD simulations are used to understand diffusion of NH3 in different zeolite frameworks with validation from QENS measurements. Finally, current work and future directions on applying mesoscale modelling techniques to model properties of washcoat formulations will be discussed.