Excluded Volume versus Hydrogen Bonding: Complementary or Incompatible Concepts?

0424670 - ÚCHP 2014 RIV GB eng J - Journal Article
Nezbeda, Ivo - Škvor, J.
Excluded Volume versus Hydrogen Bonding: Complementary or Incompatible Concepts?
Molecular Physics. Roč. 110, č. 24 (2012), s. 2987-2992. ISSN 0026-8976. E-ISSN 1362-3028
R&D Projects: GA AV ČR IAA400720802
Institutional support: RVO:67985858
Keywords : associating fluids * excluded volume * hydrogen bonding
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.670, year: 2012

An attempt has been made to assess individual effects of the repulsive and attractive interactions on the structure of associating fluids using short-range models descending from parent realistic models. It is shown that neither the excluded volume (repulsive interactions) nor the hydrogen bonding (attractive interactions) considered separately are able to produce the correct structure. However, when both these types of interactions are considered together, they faithfully reproduce the structure of water and other associating fluids. Consequently, although some properties of aqueous systems can be explained qualitatively/intuitively by hydrogen bonding only, disregarding simultaneously the excluded volume effects may be misleading.
Permanent Link: http://hdl.handle.net/11104/0230723