Author： Vlček Lukáš Nezbeda Ivo
Publisher： Taylor & Francis Ltd
ISSN： 1362-3028
Source： Molecular Physics, Vol.103, Iss.14, 2005-07, pp. : 1905-1915
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Abstract
Recently developed methodology to construct primitive models of associating fluids as direct descendants of complex realistic intermolecular potential functions [L. Vlcek, I. Nezbeda. Molec. Phys. , 102 , 485 (2004).] 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 models 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 investigation) and discussed.
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