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Spontaneous segregation on a hybrid chiral surface
Author(s) -
Szabelski Paweł
Publication year - 2008
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.20920
Subject(s) - adsorption , chemical physics , surface (topology) , molecule , lattice (music) , enantiomer , anisotropy , monte carlo method , square lattice , chemistry , crystal (programming language) , materials science , computational chemistry , statistical physics , physics , optics , stereochemistry , organic chemistry , geometry , mathematics , computer science , statistics , acoustics , ising model , programming language
Segregation of enantiomers in two‐dimensional adsorbed layers is a process that is usually controlled by anisotropic directional interactions between adsorbed molecules. In this contribution, we propose a simple theoretical model in which the chiral segregation occurs even though the lateral interactions are neglected. In particular, we consider a solid surface composed of two domains with different patterns of active sites being mirror images of each other. The domains of opposite handedness represent crystal facets of a composite chiral material which are adjoined to form a heterochiral adsorbing surface. To explore equilibrium properties of the system, we use Canonical Ensemble Monte Carlo method for a square lattice. The influence of factors such as energetic properties of the surface and density of the adsorbed layer on the extent of separation is examined. The obtained results indicate that effective two‐dimensional separation on the hybrid chiral surface assumed in our model can be achieved only at sufficiently low adsorbate densities. The results also suggest that the segregation on the hybrid surface would be a promising method of enantiodiscrimination for those chiral molecules which do not exhibit strong lateral interactions. © 2008 Wiley Periodicals, Inc. J Comput Chem 2008