Hydrorefined fuel - computational insight into the mechanism

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Improving the quality of fuels, increasing the efficiency and also producing lower emissions is one of the mainchallenges of the 21st century. A Calgary company, Katal, is working on a hydrorefining process in order toproduce diesel fuel with superior quality compared with the traditional fuel. The company, however, haslimited scientific understanding of the current process and also needs to possess further insights to make theprocess more efficient. In this project, Katal will work with Professor Dennis Salahub at the University ofCalgary to better understand the hydrorefining process and improve the properties of diesel fuel. ProfessorSalahub will design a theoretical workflow to study the refining process using computational chemistry tools.Numerical simulations will be performed in order to elucidate the reaction mechanisms and provide atomisticinsight into the process. Professor Salahub and his team will use a series of computational modelling toolsincluding molecular dynamics and quantum mechanics to perform their theoretical study. The collaborationwill first enable Katal to gain a better understanding of the chemical reactions happening in the refiningprocess. It will then allow them to adapt the process to improve the quality of the produced fuel throughreducing its emissions and cost of production.