Structure of hard-particle fluids near a hard wall. IV. y w(z,θ) for homonuclear hard diatomics

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Abstract
Homonuclear hard diatomics in the vicinity of a hard wall have been studied using Monte Carlo simulations. During the simulations the cavity distribution functions for parallel and perpendicular orientations with respect to the wall and their Legendre expansion coefficients were calculated. It is demonstrated that the Legendre expansion is rapidly convergent and only several coefficients are required to describe the wall‐diatomic correlation function within the simulation error. In addition, two simple methods for theoretical prediction of the cavity distribution function at small distances are compared with the simulation data. These approaches require as input quantities only thermodynamic data for the bulk homogeneous fluid. Both methods yield good accuracy for the cavity correlation function at the specific orientations indicated and for the first two Legendre coefficients, but fail to accurately describe higher Legendre coefficients.