Hydrorefined fuels – computational insight into the mechanism

Improving the quality of fuels, increasing the efficiency and also producing lower emissions is one of the main challenges of the 21st century. A Calgary company, Katal, is working on a hydrorefining process in order to produce diesel fuel with superior quality compared with the traditional fuel. The company, however, has limited scientific understanding of the current process and also needs to possess further insights to make the process more efficient. This project will help to better understand the hydrorefining process and improve the properties of diesel fuel. Numerical simulations will be performed in order to elucidate the reaction mechanisms and provide atomistic insight into the process. A series of computational modelling tools including molecular dynamics and quantum mechanics will be used to perform the theoretical study. The collaboration will first enable Katal to gain a better understanding of the chemical reactions happening in the refining process. TO BE CONT’D

Faculty Supervisor:

Dennis Salahub


Morteza Chehel Amirani


Katal Energy Inc








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