Hydrorefined fuel - computational insight into the mechanism

这款ENGAGE- plus扩展了这里总结的ENGAGE 401240755：改善燃料质量，提高效率并降低排放是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。然而，该公司对当前工艺的科学理解有限，还需要进一步了解以提高工艺效率。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性的分析，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。此次合作将首先使Katal**更好地了解精炼过程中发生的化学反应。这将允许他们调整生产过程，通过减少排放和生产成本来提高生产燃料的质量。进展和计划：在过去的4个半月里，我们完成了一项相关研究的文献综述**，这使我们能够识别出HRF中可能存在的几种水物种。利用经典力场和DFTB方法进行分子动力学模拟，探索了碳氢化合物环境中水种的稳定性。此外，还提出了实验测试的建议。每周都有电话会议要讨论。此外，还进行了5次面对面会议。额外的6个月的时间将允许对模拟进行巩固，探索水/等离子体/调节瓦的相互作用，并使用DFTB方法**和更快速的ReaxFF方法**详细模拟水-烃相互作用的机制。

This ENGAGE-PLUS extends the ENGAGE 401240755 summarized here: 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. In this project,**Katal will work with Professor Dennis Salahub at the University of Calgary to better understand the**hydrorefining process and improve the properties of diesel fuel. Professor Salahub 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 atomistic insight into the process.**Professor Salahub and his team will use a series of computational modelling tools including molecular**dynamics and quantum mechanics to perform their theoretical study. The collaboration will first enable Katal**to gain a better understanding of the chemical reactions happening in the refining process. It will then allow**them to adapt the process to improve the quality of the produced fuel through reducing its emissions and cost**of production. PROGRESS AND PLANS: Over the past 4 1/2 months, a literature review on related studies**was completed that allowed us to identify several water species that might be present in the HRF. Molecular**dynamics simulations using classical force fields as well as the DFTB method have explored the stability of**water species in a hydrocarbon environment. In addition, experimental tests have been suggested. There have**been weekly teleconferences to discuss. In addition, there have been 5 face-to-face meetings. The additional**6-month period will allow the simulations to be consolidated, explorations of water/plasma/conditioning tile**interactions and detailed mechanistic simulations of water-hydrocarbon interactions with the DFTB method**and with the more rapid ReaxFF method.