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Study of chemical interactions at the early stage of aviation fuel surface deposition using ab initio density functional theory

应用从头算密度泛函理论研究航空燃料表面沉积早期化学相互作用

基本信息

批准号：
2797607
负责人：
金额：
--
依托单位：
University of Sheffield
依托单位国家：
英国
项目类别：
Studentship
财政年份：
2022
资助国家：
英国
起止时间：
2022 至无数据
项目状态：
未结题

来源：
https://gtr.ukri.org/projects?ref=studentship-2797607
关键词：
Study chemical interactions early stage

项目摘要

Decarbonization in aviation sector in the UK requires the production and utilization of sustainable aviation fuels from renewable sources, as blend with petroleum based fuel/and or standalone replacements, in line with net zero emission target by 2050. However, due to the technical suitability concerns, sustainable aviation fuels require to go through more stringent criteria for their approval and certifications, with respect to the fit-for-purpose properties. One of these properties is the properties of these fuels is their propensity to react with dissolved oxygen and become thermally degraded via an auto oxidation reaction mechanism.The proposed research will explore the underlying physico-chemical interactions of sustainable aviation fuels in an autoxidative regime in order to identify/minimise the risk of fuel degradation. The proposed research requires the application of chemical kinetic codes such as Reaction Mechanism Generation(RMG) and Chemkin for the construction of predictive chemistry models. Computational chemistry codes such as Gaussian, ORCA and Vienna Ab-initio Simulation package will be used to ascertain the rate parameters of the thermal degradation reactions. Small scale test device such as petrooxy and fluidized bath reaction will be employed for the experimental part of the fuel thermal degradation. The chemical composition of sustainable aviation fuel and the thermally degraded products will be identified/quantifies with a Two Dimensional Gas Chromatography Times of Flight Mass Spectrometry.

英国航空业的脱碳要求从可再生资源中生产和利用可持续航空燃料，与石油基燃料和/或独立替代品混合，以符合到2050年的净零排放目标。然而，由于技术适用性的问题，可持续航空燃料需要通过更严格的标准来批准和认证，以满足其用途。这些特性之一是这些燃料的特性是它们倾向于与溶解氧反应并通过自氧化反应机制变得热降解。拟议的研究将探索可持续航空燃料在自氧化制度中的潜在物理化学相互作用，以识别/最大限度地减少燃料降解的风险。拟议的研究需要应用化学动力学代码，如反应机理生成（RMG）和Chemkin的预测化学模型的建设。将使用计算化学代码（如Gaussian、ORCA和维也纳从头算模拟包）确定热降解反应的速率参数。燃料热降解实验部分将采用石油氧和流化浴反应等小型试验装置。可持续航空燃料和热降解产品的化学成分将通过二维气相色谱飞行时间质谱仪进行鉴定/定量。