Local structure and dynamics of benzene confined in the IRMOF-1 nanocavity as studied by molecular dynamics simulation

The local structure and dynamic behaviour of a benzene molecular assembly confined within the nano-cavities of a zinc-based metal-organic framework, [Zn(4)O(CO(2)C(6)H(4)CO(2))(3)](n) (IRMOF-1), were investigated by means of molecular dynamics (MD) simulations. The local structure of the confined be...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2013-01, Vol.15 (1), p.279-290
Hauptverfasser:	TAKAKURA, Kohei, UEDA, Takahiro, MIYAKUBO, Keisuke, EGUCHI, Taro
Format:	Artikel
Sprache:	eng
Schlagworte:	Agglomeration Benzene Chemistry Exact sciences and technology General and physical chemistry Holes Molecular dynamics Molecular structure Nanostructure Position (location) Simulation Surface physical chemistry
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