Coarse-grained modelling of membranes for fuel cell applications

燃料电池应用膜的粗粒度建模

• 批准号: 2608242
• 金额: --
• 依托单位: University of Cambridge
• 依托单位国家: 英国
• 项目类别: Studentship
• 财政年份: 2021
• 资助国家: 英国
• 起止时间: 2021 至 无数据
• 项目状态: 未结题
• 来源: https://gtr.ukri.org/projects?ref=studentship-2608242
• 关键词: Coarse; grained; modelling; membranes; fuel

Jacob is supported by an Industrial CASE studentship and this category is being used for his JeS records, so that the voucher number and his funding are linked to his records throughout the four years of his postgraduate studies. He is also an IDS student with a fee waiver from the School of the Physical Sciences. Jacob will first take a taught MPhil in Physics under the auspices of the CDT in Computational Methods for Materials Science and on completion of this degree transfer to the Department of Materials Science under the supervision of Professor James Elliott to follow the PhD described below.The project will predict and verify structure-property relationships in thin proton-conducting fluorocarbon ionomer films by a combined modelling and measurement approach, building on an initial many-body dissipative particle dynamics (MDPD) model to refine interpretation of neutron reflectivity (NR) and grazing-incident small-angle X-ray scattering (GI-SAXS) measurements of ionomer thin films on a range of substrates. The MDPD model predicts significant structural changes within the ionomer thin film as a function of thickness in the 3-10 nm range and, using NR data acquired by Johnson Matthey, model-independent methods have been developed for extracting density profiles from neutron scattering data to compare with models, which are based on previous work inverting SAXS. The next steps for this project will be to verify the refined model predictions with experimental data, understand and rectify the discrepancies and then introduce property prediction as a function of film thickness, ionomer type, solvent type, carbon surface functionality, Pt loading and drying temperature.

雅各布得到了工业案例学生的支持，这一类别被用于他的JES记录，因此，凭单编号和他的资金与他在研究生学习的四年中的记录相联系。他也是一名获得物理科学学院学费减免的入侵检测系统学生。Jacob将首先参加材料科学计算方法CDT的物理学硕士课程，并在完成此学位后在James Elliott教授的指导下转到材料科学系攻读博士学位。该项目将通过建模和测量相结合的方法预测和验证薄质子导电氟碳离聚体薄膜的结构-性质关系，建立在初始的多体耗散粒子动力学(MDPD)模型基础上，以完善对一系列衬底上离聚体薄膜的中子反射率(NR)和掠入射小角X射线散射(GI-SAXS)测量的解释。MDPD模型预测了离聚体薄膜在3-10 nm范围内作为厚度的函数的显著结构变化，并利用Johnson Matthee获得的NR数据，开发了从中子散射数据中提取密度分布的独立于模型的方法，并与基于先前工作的倒转SAXS的模型进行了比较。该项目的下一步将是用实验数据验证改进的模型预测，了解并纠正差异，然后引入性能预测作为膜厚度、离聚体类型、溶剂类型、碳表面官能度、铂负载和干燥温度的函数。