Journal of Physical Studies 2(1), 45–53 (1998) DOI: https://doi.org/10.30970/jps.02.45 A MODEL TWO-DIMENSIONAL POLYMERIZING FLUID FOR ADSORBED MONOLAYER OF CHAIN MOLECULES. INTEGRAL EQUATIONS AND MONTE CARLO SIMULATIONS

Yu. Duda^1,*, B. Millan-Malo², O. Pizio¹, D. Henderson^3,$
1Instituto de Qude la UNAM, Coyoacán 04510, México D.F.
²Instituto de F\'{i}sica de la UNAM, Coyoacán 04511, México D.F.
³Department of Chemistry and Biochemistry, Brigham Young University, Provo, Utah 84602, USA
^*Permanent address: Institute for Condensed Matter Physics, National Academy of Sciences of the Ukraine, Lviv-11, Ukraine

The problem of adsorbed monolayer of chain molecules is considered. A polymerizing fluid of hard discs using the two-dimensional (2D) Wertheim–Ornstein–Zernike (WOZ) equation and the polymer Percus–Yevick (PPY) closure is studied. The formation of chains occurs due to the site–site associative interactions. Computer simulations for the model are performed. We have compared the structural properties from both methods to evaluate the possibility of application of the theory for more sophisticated models. It is shown that the PPY theory, supplemented by the ideal chain approximation, works quite well at low and intermediate densities for trimers and quadrimers At high densities, the quality of the theoretical predictions deteriorates. We find that the equation of state of Zhou et al. [J.~Chem. Phys., {\bf 103}, 2688 (1995)] supplemented by the effective chain length parameter of Jackson and Gubbins agrees well with our simulation data.

^$John Simon Guggenheim Memorial Foundation Fellow

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