Probing the behaviour of lignin derived monomers in catalytic zeolite systems

背景：对可持续化学品和燃料的需求导致了寻找替代原料以取代现有炼油厂原油的重大研究。大多数化学品和燃料来自于通过沸石催化剂对原油进行的流体催化裂化。生物质成分及其衍生物有潜力利用现有的石油炼油厂基础设施和定制的沸石来生产这些平台化学品和燃料。将研究的主要生物试剂包括木质素，因为它的丰度和缺乏有效的催化剂在其解聚合后转化它。目的：改进沸石催化木质素解聚产物转化为有用的平台化学品和燃料。目的：探测解聚木质素分子在沸石孔中的扩散、旋转等行为，以及它们在沸石酸性部位的吸附。这将主要通过ISIS的分子建模和中子散射实验来完成。改变沸石参数和潜在的反应条件，通过优化木质素分子的扩散和吸附来提高期望的产率和减少焦炭沉积。潜在应用：平台化学品和燃料生产，取代目前使用原油原料的流体催化裂化工艺。这项研究的好处：生物质是一种可再生的、可用的，与原油原料相比，它释放的二氧化碳更少，而原油原料是有限的，会导致二氧化碳的排放。与研究委员会的相关性：因此，该研究与科学技术设施委员会通过研究促进教育的目标相关。导师角色：Alexander O'Malley博士是巴斯大学的主要导师，他将在项目的方向上发挥重要作用，并帮助进行分子动力学研究。巴斯大学的第二任导师Asel Sartbaeva博士在沸石方面的专业知识将为该项目做出小小的贡献。ISIS的主要指导老师是Jeff Armstrong博士，他是科学技术设施委员会（STFC）的一部分，他是一名中子光谱学科学家，他将在我将要使用的中子光谱学技术和将要完成的任何量子力学建模方面帮助我。

Context:The demand for sustainable chemicals and fuels has led to significant research into finding alternative feedstocks toreplace crude oil in existing petroleum refineries. Most chemicals and fuels come from the fluid catalytic cracking ofcrude oil via zeolitic catalysts. Biomass components and their derivatives have potential to generate these platformchemicals and fuels using the current petroleum refinery infrastructure with tailored zeolites. The main biomassreagent which will be investigated includes lignin due to its abundance and the lack of effective catalysts inconverting it after its depolymerisation.Aim:Improving zeolite catalysis of the conversion of depolymerised lignin products to useful platform chemicals and fuels.Objectives:Probing the behaviours of depolymerised lignin molecules such as diffusion, and rotation in zeolite pores and theiradsorption to acidic sites within the zeolite. This will be done mainly through molecular modelling and neutronscattering experiments at ISIS.Changing zeolite parameters and potentially reaction conditions to improve the desired yield and reducing cokedeposition through optimisation of lignin molecule diffusion and adsorption.Potential applications:Platform chemicals and fuel production replacing the current fluid catalytic cracking process which uses a crude oilfeedstock.Benefits of this research: Biomass is a renewable, available and releases less carbon dioxide compared to crude oilfeedstocks which are limited and contribute to carbon dioxide emission.Relevance to the research council:The research is hence relevant to the science and technology facilities council goals for the advancement ofeducation through research.Supervisor roles:Dr Alexander O'Malley is the main supervisor at the University of Bath who will have a big role in direction of theproject and help with molecular dynamic studies. The second supervisor Dr Asel Sartbaeva at the University of Bathhas expertise i n zeolites will have a small contribution to the project. The main supervisor affiliated with ISIS, part ofthe Science and Technology Facilities Council (STFC) is Dr Jeff Armstrong who is a neutron spectroscopy scientistwho will have a large role in helping me with the neutron spectroscopy techniques I will be using and any quantummechanical modelling that will be done.