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Title: Quasi-symmetry structure of CCl{sub 4} molecular assemblies in a graphitic nanopore: A grand canonical Monte Carlo simulation

Abstract

The assembly structure of Lennard-Jones model CCl{sub 4} molecules confined in a slit-shaped graphitic micropore of silt width (w) of 0.8, 1.0, and 1.3 nm at 303 K was studied by Grand Canonical Monte Carlo simulation. The radial distribution functions (RDFs) for CCl{sub 4} molecules in pores having different widths were analyzed using snapshots of the molecular assemblies. The assembly of spherical molecules had a symmetrical packing structure that depended on the pore width. The coordination number and the intermolecular distance of each quasi-symmetrical structure were geometrically determined, and the RDF structure was assigned to each symmetrical structure. As the authors assumed a perfect symmetry on geometrical calculation, this approach was named quasi-symmetry analysis. In the micropore system of w = 0.8 nm, adsorbed molecules form a rippled single layer having disordered close packed hexagonal structure. Though the molecules adsorbed in the micropore of w = 1.3 nm formed a bilayer structure, the RDF was similar to that of the w = 0.8 nm system. In the system of w = 1.3 nm, each adsorbed layer has a close packed hexagonal structure without geometrical restriction from the opposite adsorbed layer. This structure is a bilayer two-dimensional liquidlike structure. The assemblymore » of CCl{sub 4} molecules in the micropore of w = 1.0 nm had the bilayer structure of adsorbed molecules having a rectangular lattice. This molecular assembly had a face-centered cubic structure, coinciding with the structure of a plastic crystal phase. Only in this pore width system (w = 1.0 nm) do the molecules have three-dimensional regularity.« less

Authors:
; ; ;
Publication Date:
Research Org.:
Chiba Univ. (JP)
OSTI Identifier:
20000525
Report Number(s):
CONF-9808111-
Journal ID: ISSN 0743-7463; LANGD5
Resource Type:
Journal Article
Journal Name:
Langmuir
Additional Journal Information:
Journal Volume: 15; Journal Issue: 18; Conference: Third international symposium on effects of surface heterogeneity in adsorption and catalysis on solids, Torun (PL), 08/09/1998--08/16/1998; Other Information: PBD: 31 Aug 1999; Journal ID: ISSN 0743-7463
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; GRAPHITE; CARBON TETRACHLORIDE; MORPHOLOGY; SORPTIVE PROPERTIES; ADSORPTION; COMPUTERIZED SIMULATION; PORE STRUCTURE; CRYSTAL STRUCTURE

Citation Formats

Suzuki, T., Iiyama, T., Gubbins, K.E., and Kaneko, K. Quasi-symmetry structure of CCl{sub 4} molecular assemblies in a graphitic nanopore: A grand canonical Monte Carlo simulation. United States: N. p., 1999. Web. doi:10.1021/la980960n.
Suzuki, T., Iiyama, T., Gubbins, K.E., & Kaneko, K. Quasi-symmetry structure of CCl{sub 4} molecular assemblies in a graphitic nanopore: A grand canonical Monte Carlo simulation. United States. doi:10.1021/la980960n.
Suzuki, T., Iiyama, T., Gubbins, K.E., and Kaneko, K. Tue . "Quasi-symmetry structure of CCl{sub 4} molecular assemblies in a graphitic nanopore: A grand canonical Monte Carlo simulation". United States. doi:10.1021/la980960n.
@article{osti_20000525,
title = {Quasi-symmetry structure of CCl{sub 4} molecular assemblies in a graphitic nanopore: A grand canonical Monte Carlo simulation},
author = {Suzuki, T. and Iiyama, T. and Gubbins, K.E. and Kaneko, K.},
abstractNote = {The assembly structure of Lennard-Jones model CCl{sub 4} molecules confined in a slit-shaped graphitic micropore of silt width (w) of 0.8, 1.0, and 1.3 nm at 303 K was studied by Grand Canonical Monte Carlo simulation. The radial distribution functions (RDFs) for CCl{sub 4} molecules in pores having different widths were analyzed using snapshots of the molecular assemblies. The assembly of spherical molecules had a symmetrical packing structure that depended on the pore width. The coordination number and the intermolecular distance of each quasi-symmetrical structure were geometrically determined, and the RDF structure was assigned to each symmetrical structure. As the authors assumed a perfect symmetry on geometrical calculation, this approach was named quasi-symmetry analysis. In the micropore system of w = 0.8 nm, adsorbed molecules form a rippled single layer having disordered close packed hexagonal structure. Though the molecules adsorbed in the micropore of w = 1.3 nm formed a bilayer structure, the RDF was similar to that of the w = 0.8 nm system. In the system of w = 1.3 nm, each adsorbed layer has a close packed hexagonal structure without geometrical restriction from the opposite adsorbed layer. This structure is a bilayer two-dimensional liquidlike structure. The assembly of CCl{sub 4} molecules in the micropore of w = 1.0 nm had the bilayer structure of adsorbed molecules having a rectangular lattice. This molecular assembly had a face-centered cubic structure, coinciding with the structure of a plastic crystal phase. Only in this pore width system (w = 1.0 nm) do the molecules have three-dimensional regularity.},
doi = {10.1021/la980960n},
journal = {Langmuir},
issn = {0743-7463},
number = 18,
volume = 15,
place = {United States},
year = {1999},
month = {8}
}