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The structure of fluids confined in crystalline slitlike nanoscopic pores: Bilayers

J. Chem. Phys. 120, 1017 (2004); doi:10.1063/1.1631933

Issue Date: 8 January 2004

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L. Salamacha, A. Patrykiejew, and S. Sokolowski
Faculty of Chemistry, MCS University, 20031 Lublin, Poland

K. Binder
Institut für Physik, Johannes-Gutenberg-Universität Mainz, 55099 Mainz, Germany
Grand canonical and canonical ensemble Monte Carlo simulation methods are used to study the structure and phase behavior of Lennard-Jones fluids confined between the parallel (100) planes of the face centered cubic crystal. Ultra thin slit pores of the width allowing for the formation of only two adsorbate layers are considered. It is demonstrated that the structure of adsorbed phases is very sensitive to the wall–wall separation and to the strength of the fluid–wall potential. It is also shown that the structure of low temperature (solid) phases strongly depends on the fluid density. In particular, when the surface field is sufficiently strong, then the high density phases may exhibit a domain wall structure, quite the same as found in monolayer films adsorbed at a single substrate wall. On the other hand, the weakening of the surface potential leads to the regime in which only the hexagonally ordered bilayer structure is stable. The phase diagrams for a series of systems are estimated. It is shown that, depending on the pore width and the temperature, the condensation leads to the formation of the commensurate or incommensurate phases. The incommensurate phases may have the domain–wall or the hexagonal structure depending on the pore width and the strength of the fluid–wall potential. ©2004 American Institute of Physics.
History: Received 5 August 2003; accepted 15 October 2003
Permalink: http://link.aip.org/link/?JCPSA6/120/1017/1
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KEYWORDS and PACS

Keywords
PACS
  • 61.20.Ja
    Computer simulation of liquid structure
  • 68.43.-h
    Chemisorption/physisorption: adsorbates on surfaces
  • YEAR: 2004

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0021-9606 (print)   1089-7690 (online)
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