Hydrorefined fuel - computational insight into the mechanism

改善燃料的质量，提高效率，同时减少排放是21世纪的主要挑战之一。卡尔加里一家名为Katal的公司正在研究一种加氢精炼工艺，目的是生产出比传统燃料质量更好的柴油燃料。然而，该公司对当前流程的科学理解有限，还需要进一步了解以使流程更有效。在这个项目中，Katal将与卡尔加里大学的Dennis Salahub教授合作，更好地了解加氢精炼过程并改善柴油燃料的性能。salahub教授将设计一个理论工作流程来研究使用计算化学工具的精炼过程。为了阐明反应机理并对反应过程进行原子分析，将进行数值模拟。Salahub教授和他的团队将使用包括分子动力学和量子力学在内的一系列计算建模工具来进行理论研究。这项合作将首先使卡塔尔能够更好地了解精炼过程中发生的化学反应。这将使他们能够调整生产过程，通过减少排放和生产成本来提高生产燃料的质量。

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.