Rational materials design: gas adsorption in porous crystals

该项目旨在开发新的，通用的理论方法，以准确地描述多孔晶体中的气体吸附。这些将结合新的量子形式主义，允许吸附气体的热化学性质的准确计算。该项目的预期目标是设计具有增强气体储存和分离能力的新材料，重点是二氧化碳，甲烷和氢气吸附。该项目的好处在于将这些材料应用于紧迫的能源和环境问题。

This project aims to develop new, general theoretical methods to accurately describe gas adsorption in porous crystals. These will be combined with novel quantum formalisms, allowing the accurate calculation of thermochemical properties of adsorbed gases. The anticipated goals of this project are the design of new materials with enhanced gas storage and separation capabilities, with an emphasis on carbon dioxide, methane and hydrogen adsorption. The benefits of this project are in the application of these materials to pressing energy and environmental concerns.