Advanced Simulation Methods for Nanoporous Gas@Host Systems

The term nanoporous compound refers to the general class of solids possessing an unusually large fraction of microscopic cavities, either in form of tubular channels or spherical pores. The diameter of these cavities ranges from a few micrometers to a nanometer (i.e. on billionth of a meter). The channels and pores of these materials are typically not empty, but can be occupied by smaller chemical compounds, the so-called guest molecules. A well-known subtype of nanoporous substances synthesized in the lab are metal-organic and covalent organic frameworks (MOFs, COFs), which represent one of the most rapidly evolving class of functional materials. In contrast to naturally occurring nanoporous compounds such as the aluminium- and silicon-based zeolites and activated carbon, MOFs and COFs are widely known for their exceptional storage capacities of guest molecules. This property is of particular interest for the storage of green house gases such as carbon dioxide (CO 2) as well as technically relevant sources of energy such as molecular hydrogen (H2) and methane (CH4). However, the large number of possible combinations to create novel variants of these framework compounds makes the search for ideal storage media tedious, time-consuming and oftentimes costly. An alternative approach to estimate the storage capacity of these compounds are methods in the regime of computer-aided material sciences. By utilizing suitable computational methods the properties of the materials can be determined prior to the actual synthesis in the lab. This way suitable candidates for experimental investigations can be determined, while at the same time less-promising materials are discarded. The target of this project is the development of a stand-alone simulation program, enabling researchers to determine the properties of technically relevant compounds such as the gas storage capacity via computational methods. The events of the recent past have dramatically highlighted the demand for efficient storage strategies for the greenhouse gas carbon dioxide as well as sustainable energy carriers such as molecular hydrogen and methane. The software developed in the context of this project is expected to substantially contribute to the development of modern gas storage materials, supporting the global efforts aiming at the reduction of climate change and the utilization of renewable energy sources in a constructive manner.