Hydrophobicity in modified water models
2008; Elsevier BV; Volume: 452; Issue: 4-6 Linguagem: Inglês
10.1016/j.cplett.2008.01.005
ISSN1873-4448
Autores Tópico(s)Phase Equilibria and Thermodynamics
ResumoMolecular level explanation of the poor solubility in water of nonpolar species is still a debated topic. Recently, Lynden-Bell and Head-Gordon [R.M. Lynden-Bell, T. Head-Gordon, Mol. Phys. 104 (2006) 3593] have compared in detail, at room temperature and atmospheric pressure, the hydrophobicity of suitably modified water models with that of the realistic SPC/E water model. It is shown that, by using the effective size of liquid molecules and the experimental density of water, scaled particle theory calculations reproduce satisfactorily the results of Lynden-Bell and Head-Gordon. Hydrophobicity is mainly determined by a trade-off between the effect of the small size of water molecules and the effect of the low value of its volume packing density.
Referência(s)