An Associating Fluid in Slitlike Crystalline Pore: Density Profiles of the Shielded Sticky Point Model

✍ Scribed by Andriy Kovalenko; Orest Pizio; Douglas Henderson; Stefan Sokołowski

• Publisher: Elsevier Science
• Year: 1996
• Tongue: English
• Weight: 279 KB
• Volume: 182
• Category: Article
• ISSN: 0021-9797
• DOI: 10.1006/jcis.1996.0481

✦ Synopsis

with four associating sites near a square array of attractive The density profiles of particles of a dimerizing fluid in a slit sites on a hard wall has been studied by standard Metropolis formed by commensurate crystalline walls are studied. The pore Monte Carlo simulations (11). walls consist of atoms located on the (100) plane of the face-In this paper we report a simple model for CAF in a centered cubic crystal lattice. The bulk fluid is treated using the slitlike pore between two walls with a crystalline symmetry. formalism of Wertheim. The profiles are obtained in the PY1/ The model for geometric constraints is similar to that consid-APY approximation. The possibility of fluid particles forming a ered in Ref. ( ). We restrict ourselves to a dimerizing fluid bond with the pore walls is included. The density in the center of a narrow pore is very heterogeneous due to dimerization and the and to walls that are the (100) planes of a fcc lattice. The orientation of the dimers with respect to the wall planes. Generally, model is appropriate to initiate theoretical investigations of the dimers are ''expelled'' from the adlayer. Expulsion from the CAFs in crystalline pores. A generalization of this study adlayer leads to an increase in the density at the center of the to a polymerizing fluid and to a more complex crystalline pore. Complexes of fluid particles and wall atoms can form. These symmetry for pores of slitlike and cylindrical shape would can be quite complex in the case of narrow pores. ᭧ 1996 Academic be of considerable interest. These systems represent our ob-Press, Inc.

jective for future studies.