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. Gibbs-ensemble Monte Carlo simulations in the canonical version (NVT-GEMC) 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. 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. 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. ![]() There are a number of molecular models for carbon monoxide developed from different experimental measurements. ![]() * Corresponding author: Bibian Alonso Hoyos Madrigal, e-mail: April 02, 2014, accepted March 02, 2015) Comparison of molecular models of carbon monoxide for calculation of vapor-liquid equilibriumĬomparación de modelos moleculares del monóxido de carbono para el cálculo del equilibrio líquido-vaporīibian Alonso Hoyos-Madrigal*, Farid Chejne-Jannaĭepartamento de Procesos y Energía, Facultad de Minas, Universidad Nacional de Colombia (Sede Medellín).
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