Hydrorefined fuel - computational insight into the mechanism

该Engage-plus扩展了Engage 401240755，总结如下：提高燃料质量，**提高效率，同时产生更低的排放是21世纪的主要挑战之一。**卡尔加里的一家名为KATAL的公司正在研究加氢精炼工艺，以生产与传统燃料相比具有更高**质量的柴油。然而，该公司对当前流程的科学理解有限，还需要拥有进一步的洞察力，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**加氢精制过程，并改善柴油的性质。SalaHub教授将设计一个使用计算化学工具研究精炼过程的理论**工作流程。将进行数值模拟**以阐明反应机理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。这项合作将首先使KATAL**更好地了解炼油过程中发生的化学反应。然后，它将允许**他们调整工艺，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。使用经典力场的分子动力学模拟以及DFTB方法探索了水物种在烃类环境中的稳定性。此外，还建议进行实验测试。有**每周一次的电话会议要讨论。此外，还举行了5次面对面的会议。额外的**6个月的时间将允许巩固模拟，探索水/等离子体/调节瓦片**的相互作用，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.