分子模拟技术对未来储能纳米多孔材料的开发和探索

The adsorption of small gas molecules inside nanoporous materials lies at the heart of many environmentally and industrially important applications, such as hydrogen storage and methane storage. The term nanoporous materials refers to any material having its pores under nano-size. In recent years, the number of nanoporous materials has increased significantly, thanks to newly discovered nanoporous synthesis techniques. Given the facts that the number of nanoporous materials is extremely large and the laboratory design of nanoporous materials from numerous different kinds of organic/inorganic units for a specific application is substantially challenging, computational modelling approaches at the molecular level can be the most economically viable way to characterize and screen the large quantity of nanoporous materials for specific applications. More importantly, by conducting molecular modelling experiments of small gas molecules adsorption in nanoporous materials, it provides a molecular-level understanding of gas adsorption behavior in nanoporous materials. This is not only of fundamental theoretical interest but also of great importance for designing future generation of nanoporous materials for certain applications. It is possible to use computer to generate new hypothetical nanoporous materials and predict their potential properties and applications. In this project, we characterize, and screen the most suitable nanoporous materials as well as in-silico designed hypothetical nanoporous materials for hydrogen/methane storage/purification.

纳米多孔材料在清洁能源和环境保护方面都有很重要的应用，比如说对车载氢气，甲烷的储存等等。近年来，由于新型纳米多孔材料合成技术的突飞猛进，其中包括金属有机框架，共价键有机框架以及沸石咪唑类有机框架等等。然而从众多不同的有机/无机单元的随机组装产生的新型多孔材料种类及其繁多。在分子层面的计算机模拟在这种情况下有着实验室具体实验工作无法比拟的优越性，无论从经济的角度或者是开发时间的角度。利用分子模拟，可以在相对较短的时间内对纳米多孔材料进行表征以及对其吸附性能的筛选。在这个项目中，我们不仅仅要利用分子模拟来表征，筛选现有的庞大的纳米多孔材料晶格数据库。我们还将利用电脑来设计假想的最理想的新型纳米多孔材料。我们希望通过利用分子模拟技术来找到更加适合储存氢气/甲烷的纳米多孔材料，以及设计出未来假想的最为理想的适合氢气/甲烷储存的纳米多孔材料。

纳米多孔材料在储存含能气体方面的应用潜力巨大。本项目结合巨正则蒙特卡洛（GCMC）， 分子动力学（MD）以及 密度泛函理论（DFT）等理论方法，首先对含能气体在多种不同的纳米多孔材料中的吸附储存情况进行理论模拟和机理研究。我们首次提出使用纳米多孔材料储存氢气与甲烷的混合物，从而提高纳米多孔材料所能吸附的燃烧热密度，进而促进含能气体在机动车辆引擎内的燃烧效率和速率。研究总结出了纳米多孔材料的结构，比如说孔隙率，孔隙尺寸，表面官能团和含能气体的吸附总量的理性关系。最后本项目通过嵌入C60以及嫁接芳香烃官能团等改性思路对纳米多孔材料进行了合理改性，从而有效提高了纳米多孔材料储存含能气体的性能。本项目的研究将完善纳米多孔材料储存含能气体的模拟手段和相关机理，提供改善纳米多孔材料储存含能气体的性能的有效途径，为纳米多孔材料储存含能气体实用化起到积极促进作用。