Molecular and process modelling of facilitated transport membranes for carbon capture applications

在一个由内燃机驱动的世界里，二氧化碳排放是一个全球性的环境和技术挑战。用于CO2捕获的选择性膜是碳捕获和储存难题的关键部分，但由于效率和价格原因，仍然无法实现全面的工业应用。更成熟和设计更好的膜材料对于将这项技术推向市场至关重要，这反过来又需要对运输过程有基本的了解。促进传输杂化膜是一类新型的CO2选择性膜，利用传统膜技术与基质特异性活性位点的组合，从而提高选择性和扩散速率。将聚合物膜材料与适当设计的填料颗粒组合既改善了膜性能，又可以在结构上增强膜。这些新一代材料有可能弥补目前碳捕获和储存膜技术的一些局限性。在本研究项目中，我将（1）开发促进传输杂化膜的分子动力学模拟模型，（2）通过Monte Carlo模拟和其他计算工具计算扩散特性，（3）建立促进运输的反应机制，特别是在部分水合系统中。这项研究的结果将投入到更大的NANOMEMC 2项目中，涉及欧洲的学术和商业合作伙伴。计算结果将用于指导材料设计，并提高我们对膜材料中扩散现象的基本理解。

In a world powered by combustion engines, CO2 emissions represents a global environmental and technological challenge. Selective membranes for CO2 capture are key pieces to the carbon capture and storage puzzle, but remain out of reach for full-scale industrial applications due to efficiency and price. More mature and better designed membrane materials are essential for bringing this technology to market, in turn requiring a fundamental understanding of the transport processes. Facilitated transport hybrid membranes are a new class of CO2-selective membranes, utilising a combination of conventional membrane technology with substrate-specific active sites enabling enhanced selectivity and diffusion rates. Combining polymeric membrane materials with suitably designed filler particles both improves membrane performance and can reinforce the membrane structurally. These next-generation materials have the potential to make up for some of the current limitations of membrane technology for carbon capture and storage.In this research project, I will (1) develop molecular dynamics simulation models for facilitated transport hybrid membranes, (2) evaluate candidate chemistries and materials for performance in CO2 capture by calculating diffusion properties through Monte Carlo simulation and other computational tools, (3) establish the reaction mechanisms of facilitated transport, looking in particular at partially hydrated systems.The outcome of this research will feed into the larger NANOMEMC2 project, involving academic and commercial partners across Europe. Computational results will be used to guide material design and to improve our fundamental understanding of diffusion phenomena in membrane materials.