Integral equation theory for hard spheres confined on a cylindrical surface: anisotropic packing entropically driven.
The structure of two-dimensional (2D) hard-sphere fluids on a cylindrical surface is investigated by means of the Ornstein-Zernike integral equation with the Percus-Yevick and the hypernetted-chain approximation. The 2D cylindrical coordinate breaks the spherical symmetry. Hence, the pair-correlation function is reformulated as a two-variable function to account for the packing along and around the cylinder. Detailed pair-correlation function calculations based on the two integral equation theories are compared with Monte Carlo simulations. In general, the Percus-Yevick theory is more accurate than the hypernetted-chain theory, but exceptions are observed for smaller cylinders. Moreover, analysis of the angular-dependent contact values shows that particles are preferentially packed anisotropically. The origin of such an anisotropic packing is driven by the entropic effect because the energy of all the possible system configurations of a dense hard-sphere fluid is the same. In addition, the anisotropic packing observed in our model studies serves as a basis for linking the close packing with the morphology of an ordered structure for particles adsorbed onto a cylindrical nanotube.
Iwaki
Takafumi
T
Okayama Institute for Quantum Physics, 1-9-1 Kyoyama, Okayama 700-0015, Japan.
Shew
Chwen-Yang
CY
Gumbs
Godfrey
G
D000327:Adsorption; D016880:Anisotropy; D002627:Chemistry, Physical / Q000379:methods*; D019277:Entropy; D015233:Models, Statistical; D008962:Models, Theoretical; D008968:Molecular Conformation; D009010:Monte Carlo Method; D036103:Nanotechnology / Q000379:methods; D037742:Nanotubes, Carbon / Q000737:chemistry; D010316:Particle Size; D013499:Surface Properties
D037742:Nanotubes, Carbon