Grants and Contributions:

Grant or Award spanning more than one fiscal year (2017-2018 to 2018-2019).

Improving the quality of fuels, increasing the efficiency and also producing lower emissions is one of the mainx000D
challenges of the 21st century. A Calgary company, Katal, is working on a hydrorefining process in order tox000D
produce diesel fuel with superior quality compared with the traditional fuel. The company, however, hasx000D
limited scientific understanding of the current process and also needs to possess further insights to make thex000D
process more efficient. In this project, Katal will work with Professor Dennis Salahub at the University ofx000D
Calgary to better understand the hydrorefining process and improve the properties of diesel fuel. Professorx000D
Salahub will design a theoretical workflow to study the refining process using computational chemistry tools.x000D
Numerical simulations will be performed in order to elucidate the reaction mechanisms and provide atomisticx000D
insight into the process. Professor Salahub and his team will use a series of computational modelling toolsx000D
including molecular dynamics and quantum mechanics to perform their theoretical study. The collaborationx000D
will first enable Katal to gain a better understanding of the chemical reactions happening in the refiningx000D
process. It will then allow them to adapt the process to improve the quality of the produced fuel throughx000D
reducing its emissions and cost of production.