Comparison of molecular models of carbon monoxide for calculation of vapor-liquid equilibrium
Journal Title: Revista Facultad de Ingeniería-Universidad de Antioquia - Year 2015, Vol 1, Issue 75
Abstract
There are a number of molecular models for carbon monoxide developed from different experimental measurements. This paper aims to compare the results that several of these models produced in the calculation of vapor-liquid equilibrium, in order to recommend which model should be used according to the property and phase to be calculated. The selected models included four non polar models, with one or two Lennard-Jones sites, and four polar models with dipoles or partial charges to represent the polarity of carbon monoxide. Gibbs ensemble Monte Carlo simulations in the canonical version (NVTGEMC) were used to determine the densities of the phases in equilibrium, the vapor pressure and vaporization enthalpy between 80 and 130 K with each of the selected models. It was found that the more complex molecular models, SVH, ANC and PGB, better described the density of the saturated liquid (about 7% average deviation), but these models generated deviations higher than 40% for vapor properties and 20% for vaporization enthalpy. On the other hand, the non-polar BLF model generated the lowest deviations for saturation pressure and vapor density (6.8 and 21.5%, respectively). This model, as the model HCB, produces acceptable deviations for liquid density and vaporization enthalpy (between 10 and 12%). The BLF and HCB models, being non-polar and not requiring the calculation of long-range interactions, can be considered as the molecular models presenting the most satisfactory balance between deviations of the results and calculation complexity.
Authors and Affiliations
Bibian Alonso Hoyos-Madrigal, Farid Chejne-Janna
Keywords
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- EP ID EP627916
- DOI 10.17533/udea.redin.n75a14
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