New adsorbents for natural gas storage

该项目位于化学工程和物理化学的交汇处，重点研究多孔mof的使用，这是最近多孔材料科学中最令人兴奋的发展之一，在壳牌公司的活动下用于储气。该方法基于使用高通量大规范蒙特卡罗（GCMC）分子模拟来筛选一系列MOF候选者并确定给定应用的结构-性质关系。最佳材料的确定将使我们能够进行实验合成，表征和性能分析。这个项目的主要问题是：不同的构建模块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，什么是最合适的结构、孔隙形状和窗口大小？这些材料足够稳定吗？

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?