New adsorbents for natural gas storage

该项目位于化学工程和物理化学之间的界面，重点关注多孔MOFs的使用，这是近年来多孔材料科学中最令人兴奋的发展之一，用于壳牌活动下的气体储存。该方法是基于使用高通量巨正则蒙特卡罗（GCMC）分子模拟筛选一系列的MOF候选人，并确定给定的应用程序的结构-性能关系。最佳材料的识别将使我们能够进行实验合成，表征和性能分析。该项目的主要问题是：不同的结构单元和拓扑结构如何影响吸附性能？关键问题包括：对于这些应用，最合适的结构、孔形状和窗口尺寸是什么？这些材料是否足够稳定？

The project lies at the interface between chemical engineering and physical chemistry, and focuses in the use of porous MOFs, one of the most exciting developments in recent porous materials science, for gas storage under the activities of Shell. The approach is based in the use of high-throughput grand canonical Monte Carlo (GCMC) molecular simulations to screen a series of MOF candidates and identify the structure-property relations for the given application. The identification of optimal materials will allow us to proceed with the experimental synthesis, characterisation and performance analysis. The principal question for this project is: How do the different building blocks and topologies influence the adsorption performance? Key questions include: What are the most appropriate structures, pore shapes and windows sizes for these applications? Are these materials stable enough?