XVIth International Workshop on
Quantum Systems in
Chemistry and Physics
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Computer-Modeling Study on Molecular Sorption Patterns in Porous Materials: For Strategic Design of Porous Coordination Polymers
Manabu Sugimoto
Graduate School of Science and Technology, Kumamoto University
Porous coordination polymers (PCPs), which are also known as metal-organic frameworks (MOFs), are three-dimensionally extended coordination compounds consisting of metal ions and organic ligands. In synthesis, multidentate organic linkers are used so that the resultant PCP/MOF crystal is porous with nano-sized pores of 1-50 nm. Recent works have been showing that PCP/MOF is one of the promising functional materials in versatile fields in Chemistry and Materials Science: for example, it is considered of as a potentially important material for hydrogen-gas storage in fuel cell systems.

PCPs/MOFs are synthesized through self-assembly of component ions and molecules. Therefore their framework structures directly reflect the chemical topology of the components. This suggests that rational design of molecular framework is of critical importance in materials design and synthesis. Once we would design reasonable topology of the framework to improve its functionality, we would be able to choose appropriate metal ions and organic molecules from many textbooks and/or compound catalogues.

In this work, we aim at (hopefully) establishing a design strategy of PCP/MOF through Monte Carlo simulations based on simplified host-guest systems. In our simulations, the host-guest interaction and topology of pores of model host compounds are systematically modulated. Through computer modeling, it will be shown that many-body (multi-site) interaction would be of essential importance for highly condensed gas sorption. It will also be pointed out that topological singularity might contribute to unique gas separation.


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