Hydrorefined fuel - computational insight into the mechanism

此 ENGAGE-PLUS 扩展了此处总结的 ENGAGE 401240755：提高燃料质量，**提高效率并降低排放是 21 世纪的主要挑战之一。**卡尔加里公司 Katal 正在研究加氢精炼工艺，以生产与传统燃料相比具有卓越**质量的柴油燃料。然而，该公司对当前流程的科学理解有限，还需要拥有进一步的见解来提高流程效率。在这个项目中，**Katal 将与卡尔加里大学的 Dennis Salahub 教授合作，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洞察。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。此次合作首先将使 Katal** 能够更好地了解精炼过程中发生的化学反应。然后，他们将能够调整流程，通过减少排放和生产成本来提高所生产燃料的质量。进展和计划：在过去的 4 1/2 个月中，完成了相关研究**的文献综述，这使我们能够确定 HRF 中可能存在的几种水物种。使用经典力场和 DFTB 方法的分子**动力学模拟探索了碳氢化合物环境中**水物种的稳定性。此外，还建议进行实验测试。每周都有**电话会议进行讨论。此外，还举行了5次面对面会议。额外**6个月的时间将允许巩固模拟，探索水/等离子体/调节块**相互作用以及使用DFTB方法**和更快速的ReaxFF方法对水-烃相互作用的详细机械模拟。

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.