The structure of an associating hard core Yukawa fluid near a hard wall

Abstract

An investigation is begun into the structure of a chemically reacting or associating hard core Yukawa fluid near a hard wall by using Monte Carlo simulations. The model of the interparticle potential is an extension of that introduced by Cummings and Stell for an overlappping hard sphere fluid. This investigation studies the changes in the structure of this chemically reacting fluid at the wall, introduced by the presence of long-range attractive forces acting between atoms. The long-range attractive forces cause a lowering of the total number of particles in the vicinity of the wall and weaken the orientational ordering of the dimers formed by the effect of the chemical interactions. Also the singlet integral equation approach is applied to calculate the density profiles. A comparison of the theoretical predictions with the Monte Carlo data indicates that, in contrast to systems without long-range attractive forces, the singlet theory is insufficient, especially when the chemical interactions increase.