07. Gupta, Ram B.; Johnston, Keith P. Lattice fluid hydrogen bonding model with a local segment density. Fluid Phase Equilib. (1994), 99(1-2), 135-51.

Abstract

A new version of a lattice fluid hydrogen bonding (LFHB) model is presented to improve the predictions of the thermodn. properties of assocg. fluids. The model utilizes the phys. contribution to the free energy in the statistical assocn. fluid theory (SAFT). The assocn. term is described by the local d. instead of the bulk d., which was used in the original versions of the theory. With these two modifications, predictions are improved significantly for hard sphere mols. with assocn. sites and for real mols. Results are presented for the densities and vapor pressures of pure water and 1-alkanols, and for the phase equil. and assocn. of a mixt. of benzophenone and water. The predicted degree of hydrogen bonding for pure supercrit. water compares quite favorably with mol. dynamics simulation data. Unlike the case for the SAFT model, assocn. depends upon pressure in the new model because of the vol. change upon hydrogen bond formation.

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