Hydrorefined fuel - computational insight into the mechanism

ENGAGE-PLUS是ENGAGE 401240755的延伸，总结如下：提高燃油质量、** 提高效率并降低排放是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，并提供对该过程的原子见解。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** 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。进展和计划：在过去的4个半月里，完成了对相关研究 ** 的文献综述，使我们能够确定可能存在于HRF中的几种水物种。分子 ** 动力学模拟使用经典力场以及DFTB方法探索了 ** 水物种在碳氢化合物环境中的稳定性。此外，还建议进行实验测试。每周都有电话会议要讨论。此外，还举行了5次面对面会议。额外的 **6个月时间将使模拟得到巩固，探索水/等离子体/调节瓦 ** 相互作用，并使用DFTB方法 ** 和更快速的ReaxFF方法对水-烃相互作用进行详细的机械模拟。

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.