Accession Number : ADA261079


Title :   A Numerical Simulation Of Adsorption Onto A Crystalline Surface


Descriptive Note : Technical rept.


Corporate Author : PUERTO RICO UNIV RIO PIEDRAS DEPT OF PHYSICS


Personal Author(s) : Hernando, J A ; Blum, L


Full Text : https://apps.dtic.mil/dtic/tr/fulltext/u2/a261079.pdf


Report Date : 15 Jan 1993


Pagination or Media Count : 5


Abstract : A particular model for the adsorption of a dense fluid onto a crystalline surface has been studied (L. Blum and D.A. Huckaby, J . Chem. Phys 94, 6887 (1991). The fluid is arbitrary and the crystalline surface is modelled by a hard wall decorated with a triangular lattice of sticky sites. This model can be mapped on a lattice gas model with interaction potentials related to the particle distribution functions of the smooth (undecorated) wall problem. Approximate adsorption isotherms in the theta-p plane (fraction of occupied sites vs. bulk density) have also been drawn. However, the effect that the three particle distribution function has on the critical point has also been estimated (DA. Huckaby and L. Blum, submitted) and it is quite important. Here we have performed Monte Carlo simulations of a model system inspired on this work. It is a 2D systems interacting via a hard sphere plus a triangular well potential and immersed in an external field described by a triangular lattice of sticky sites. We have studied its phase diagram paying some attention also to its behavior in the limit of infinitesimally small sticky adhesion.


Descriptors :   *MATHEMATICAL MODELS , *SURFACE ANALYSIS , *ADSORPTION , *CRYSTALLIZATION , FUNCTIONS , SITES , MONTE CARLO METHOD , PARTICLES , FLUIDS , DIAGRAMS , PHASE DIAGRAMS , ARGENTINA , ISOTHERMS , BEHAVIOR , EXTERNAL , WALLS , SURFACES , SPHERES , ADHESION , INTERACTIONS , SIMULATION , DENSITY


Subject Categories : Crystallography
      Fluid Mechanics


Distribution Statement : APPROVED FOR PUBLIC RELEASE