0028736 - UCHP-M 20050191 RIV GB eng J - Journal Article
Vlček, Lukáš - Nezbeda, Ivo
From Realistic to Simple Models of Fluids III. Primitive Models of Carbon Dioxide, Hydrogen Sulphide, and Acetone, and Their Properties.
[Od realistických modelů kapalin k jednoduchým. III. Primitivní modely oxidu uhličitého, sirovodíku, a acetonu a jejich vlastnosti.]
Molecular Physics. Roč. 103, č. 14 (2005), s. 1905-1915. ISSN 0026-8976. E-ISSN 1362-3028
R&D Projects: GA AV ČR(CZ) IAA4072303
Institutional research plan: CEZ:AV0Z40720504
Keywords : primitive model * CO2, H2S * acetone
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.351, year: 2005

Recently developed methodology to construct primitive models of associating fluids as direct descendants of complex realistic intermolecular potential functions (Vlček, L., and Nezbeda, I., 2004, Molec. Phys., 102, 485) is extended to polar fluids and applied to three substances of practical importance: quadrupolar carbon dioxide, and dipolar hydrogen sulphide and acetone. It is shown that the structural properties (in terms of the site-site correlation functions) of the primitive models of polar fluids reproduce very well those of their parent realistic ones but, nonetheless, they perform worse than in the case of associating fluids. A number of thermodynamic properties of the developed models obtained by computer simulations is also reported (for their later use in theoretical investigations), and discussed.

Metodologie konstrukce jednoduchých modelů byla aplikována na tři významné polární tekutiny: oxid uhličitý, sirovodík a aceton. Je ukázáno, že tyto modely reprodukují strukturu reálných látek, shoda je však trochu horší než v případě asociujících kapalin. Jsou rovněž uvedena data termodynamických vlastností získána z molekulárních simulací.
Permanent Link: http://hdl.handle.net/11104/0118650