Primitive model of water: II. Theoretical results for the structure and thermodynamic properties

I Nezbeda, J Kolafa, YV Kalyuzhnyi - Molecular physics, 1989 - Taylor & Francis
Molecular physics, 1989Taylor & Francis
Results for the structural and thermodynamic properties of the primitive model of water
obtained from the currently available theories and their modifications, namely from the
generalized RISM, corrected RAM (cRAM), Dahl-Andersen (DA), and Wertheim (W) theories,
and from a lattice model are compared with simulation data. It is shown that the first-order
DA and W theories are reasonably accurate for both the internal energy and pressure and
percentage occurrence of hydrogen bonded oligomers. Results for the structural properties …
Results for the structural and thermodynamic properties of the primitive model of water obtained from the currently available theories and their modifications, namely from the generalized RISM, corrected RAM (cRAM), Dahl-Andersen (DA), and Wertheim (W) theories, and from a lattice model are compared with simulation data. It is shown that the first-order DA and W theories are reasonably accurate for both the internal energy and pressure and percentage occurrence of hydrogen bonded oligomers. Results for the structural properties are uniformly worse.
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