Reference number : GC-2017-Q3-00486, amendment number : , agreement type : G, recipient legal name : Salahub, Dennis (University of Calgary), recipient country : CA, recipient province : nan, recipient city : Alberta, recipient postal code : nan, program name english : Engage Grants for universities, program name french : Subventions d'engagement partenarial pour les universités, program purpose english : Improving the quality of fuels, increasing the efficiency and also producing lower emissions is one of the main_x000D_
challenges of the 21st century. A Calgary company, Katal, is working on a hydrorefining process in order to_x000D_
produce diesel fuel with superior quality compared with the traditional fuel. The company, however, has_x000D_
limited scientific understanding of the current process and also needs to possess further insights to make the_x000D_
process more efficient. In this project, Katal will work with Professor Dennis Salahub at the University of_x000D_
Calgary to better understand the hydrorefining process and improve the properties of diesel fuel. Professor_x000D_
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 atomistic_x000D_
insight into the process. Professor Salahub and his team will use a series of computational modelling tools_x000D_
including molecular dynamics and quantum mechanics to perform their theoretical study. The collaboration_x000D_
will first enable Katal to gain a better understanding of the chemical reactions happening in the refining_x000D_
process. It will then allow them to adapt the process to improve the quality of the produced fuel through_x000D_
reducing its emissions and cost of production., program purpose french : Improving the quality of fuels, increasing the efficiency and also producing lower emissions is one of the main_x000D_
challenges of the 21st century. A Calgary company, Katal, is working on a hydrorefining process in order to_x000D_
produce diesel fuel with superior quality compared with the traditional fuel. The company, however, has_x000D_
limited scientific understanding of the current process and also needs to possess further insights to make the_x000D_
process more efficient. In this project, Katal will work with Professor Dennis Salahub at the University of_x000D_
Calgary to better understand the hydrorefining process and improve the properties of diesel fuel. Professor_x000D_
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 atomistic_x000D_
insight into the process. Professor Salahub and his team will use a series of computational modelling tools_x000D_
including molecular dynamics and quantum mechanics to perform their theoretical study. The collaboration_x000D_
will first enable Katal to gain a better understanding of the chemical reactions happening in the refining_x000D_
process. It will then allow them to adapt the process to improve the quality of the produced fuel through_x000D_
reducing its emissions and cost of production., agreement title english : Hydrorefined fuel - computational insight into the mechanism, agreement title french : Hydrorefined fuel - computational insight into the mechanism, agreement number : EGP, agreement value : 25000.0, agreement start date : 2017-12-13, agreement end date : nan, description english : nan, description french : nan, expected results english : nan, expected results french : nan, additional information english : Grant or Award spanning more than one fiscal year (2017-2018 to 2018-2019)., additional information french : Subvention ou bourse octroyée s'appliquant à plus d'un exercice financier (2017-2018 à 2018-2019)., owner organization : nserc-crsng, owner organization title : Natural Sciences and Engineering Research Council of Canada | Conseil de recherches en sciences naturelles et en génie du Canada