Molecular simulation of condensation process of Lennard-Jones fluids confined in nanospace with jungle-gym structure
| Autor: | Satoshi Watanabe, Hayato Sugiyama, Minoru T. Miyahara |
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| Jazyk: | angličtina |
| Rok vydání: | 2008 |
| Předmět: |
genetic structures
General Chemical Engineering Condensation condensation phenomena chemistry.chemical_element Molecular simulation Surfaces and Interfaces General Chemistry Methane Rod chemistry.chemical_compound metal organic frameworks Adsorption chemistry Chemical physics Computational chemistry Molecule Metal-organic framework GCMC simulation sense organs Carbon jungle-gym cubic nanospace |
| Zdroj: | ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY. 14(2-3):165-170 |
| ISSN: | 0929-5607 |
| Popis: | We report grand canonical Monte Carlo simulations for a Lennard-Jones (LJ) fluid modeled on methane confined in nanospace with jungle-gym-like (JG) cubic structure, which is typically found in porous coordination polymers. Pillars composing the cubic structure were modeled as structureless smooth solid rods made of LJ carbon. We examined the effects of pore size, pore geometry, rod thickness, and rod potential onto the condensation phenomena in the JG pore structure. The simulations clarified that the condensation pressure and adsorption amount in the JG structure were influenced by pore size and rod potential, while the transition type was determined by rod thickness. The characteristics of the JG structure lie in the sensitivity to the slight changes in pore size, rod thickness, and rod potential owing to the combination of the packing effect of molecules and the superposition effect of rod potentials. |
| Databáze: | OpenAIRE |
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