Positional ordering of hard adsorbate particles in tubular nanopores

Gurin, Péter and Varga, Szabolcs and Martínez-Ratón, Yuri and Velasco, Enrique (2018) Positional ordering of hard adsorbate particles in tubular nanopores. PHYSICAL REVIEW E - STATISTICAL, NONLINEAR AND SOFT MATTER PHYSICS, 97 (5). pp. 1-29. ISSN 1539-3755

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Abstract

The phase behavior and structural properties of a monolayer of hard particles is examined in such a confinement where the adsorbed particles are constrained to the surface of a narrow hard cylindrical pore. The diameter of the pore is chosen such that only first- and second-neighbor interactions occur between the hard particles. The transfer operator method of [Percus and Zhang, Mol. Phys. 69, 347 (1990)] is reformulated to obtain information about the structure of the monolayer. We have found that a true phase transition is not possible in the examined range of pore diameters. The monolayer of hard spheres undergoes a structural change from fluidlike order to a zigzaglike solid one with increasing surface density. The case of hard cylinders is different in the sense that a layering takes place continuously between a low-density one-row and a high-density two-row monolayer. Our results reveal a clear discrepancy with classical density functional theories, which do not distinguish smecticlike ordering in bulk from that in narrow periodic pores.

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