Structure of Simple Dipolar Water-Like Fluids: Primitive Model and Hard Tetrahedra.

0550769 - ÚCHP 2022 RIV CH eng J - Journal Article
Nezbeda, Ivo
Structure of Simple Dipolar Water-Like Fluids: Primitive Model and Hard Tetrahedra.
Frontiers in Chemistry. Roč. 97, 7 DEC (2021), č. článku 783741. ISSN 2296-2646. E-ISSN 2296-2646
R&D Projects: GA ČR(CZ) GA20-06825S
Institutional support: RVO:67985858
Keywords : hard tetrahedron fluid * perturbed equations of state * primitive models of water
OECD category: Physical chemistry
Impact factor: 5.545, year: 2021
Method of publishing: Open access
https://www.frontiersin.org/articles/10.3389/fchem.2021.783741/full

Dipolar versions of two qualitatively different types of simple short range model fluids which exhibit the phenomenon of hydrogen bonding and which could thus serve as a reference in equations of state for associating fluids have been considered: the primitive model of water descending from the TIP4P model and the fluid of hard tetrahedra. The hydrogen bonding structure exhibited by the latter model results from purely repulsive interactions whereas in the first model the hydrogen bonding interaction is explicitly incorporated in the model. Since the water molecules bear a strong dipole moment, the effect of the added dipole-dipole interaction on the structure of the two short-range models is therefore examined considering them both in the full and screened dipole-dipole modifications. It is found that the hydrogen bonding structure in the primitive model resulting from the site-site interactions is so strong that the additional dipole-dipole interaction has only a marginal effect on its structure and contributes thus only to the internal energy. On the contrary, even only a weak dipole-dipole interaction destroys the original hydrogen bonding structure of the hard tetrahedron fluid, to preserve it, a screened dipole-dipole interaction has to be used in the equation of state development.
Permanent Link: http://hdl.handle.net/11104/0326078