Hydrorefined fuel - computational insight into the mechanism

加氢精制燃料 - 通过计算了解其机理

• 批准号: 517592-2017
• 负责人: Salahub, Dennis
• 金额: $ 1.82万
• 依托单位: University of Calgary
• 依托单位国家: 加拿大
• 项目类别: Engage Grants Program
• 财政年份: 2017
• 资助国家: 加拿大
• 起止时间: 2017-01-01 至 2018-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=640703
• 关键词: Hydrorefined; fuel; computational; insight; into

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.

改善燃料质量、提高效率和降低排放是21世纪世纪的主要挑战之一。卡尔加里的一家公司Katal正在研究一种加氢精制工艺，以生产与传统燃料相比具有上级质量的柴油。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提高流程效率。在这个项目中，Katal将与卡尔加里大学的Dennis Salahub教授合作，以更好地了解加氢精制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，使用计算化学工具研究精炼过程。将进行数值模拟，以阐明反应机制，并提供原子洞察力。Salahub教授和他的团队将使用一系列计算建模工具，包括分子动力学和量子力学来进行理论研究。合作将首先使Katal能够更好地了解精炼过程中发生的化学反应。然后，它将允许他们调整过程，通过减少排放和生产成本来提高生产燃料的质量。