ABSTRACT
Interfacial layers of both vapour/liquid and crystal/liquid aqueous solutions of sodium and caesium halides have been analysed in detail using four different methods for the identification of interfacial molecules and layers, and both non-polarisable and polarisable models. It is found that each of the methods yields a somewhat different result with the best mutual agreement found between the ITIM (Identification of Truly Interfacial Molecules) and α-shape-based USTI (Universal Scheme for Triangulated Interfaces) methods. Concerning the water models, the commonly used JC [I. S. Joung, T. E. Cheatham, J. Phys. Chem. 112 (2008) 9020] model predicts the structural properties of the vapor/liquid interface different from both the non-polarisable MADRID and polarisable AH/BK3 models, and also from experiment. The same applies also to the structural properties of the solid–liquid interface; although the AH/BK3 and JC models yield a surplus of chlorine ions, a segregation of Na and Cl− ions in the interfacial layers predicted by the JC model is not observed in the polarisable model.
Disclosure statement
No potential conflict of interest was reported by the authors.
ORCID
Ivo Nezbeda http://orcid.org/0000-0003-1882-0587