A new nanoporous metal-organic-complex materials which selectively absorb and purify acetylene molecules were firstly created by Prof. Susumu Kitagawa and his group in Kyoto University. The structure of this complex has been determined by using a high-density neutron beam in Spring-8 facility. Kawazoe group has performed a large scale ab initio simulation by using the supercomputer SR-8000 at IMR to analyze the mechanism of the selective absorption of the acetylene molecules in this complex. Acetylene is used heavily in industry as the fuel for high-temperature burning and starting materials for chemical and electrical industries. Since it explode easily under high-pressure, it has been impossible to condense the gas to store and carry it in cheep cost. The present nanoporous materials solved these fundamental problems by completely different method, and it is expected that it will be used in industries. The results of this successful collaboration were published in the journal Nature on 14th July 2005, and reported by NHK, Nikkei-Nanotechnology, and several important newspapers.
Prof. Kawazoe group（Materials Design by Computer Simulation）