Article ID Journal Published Year Pages File Type
10271106 Fluid Phase Equilibria 2011 7 Pages PDF
Abstract
Configurational-biased Gibbs ensemble Monte Carlo simulations were performed to obtain the phase behavior of the homologous series of primary alcohols from ethanol to 1-heptanol. Molecular interactions in these systems are modeled by a newly developed exp-6 potential in combination with a Coulombic intermolecular potential. Some of exp-6 potential parameters required to describe these alcohols were taken from the previous literature data reported for methanol and n-alkanes. The oxygen's potential parameters were optimized to fit the coexistence curve of these alcohols to the experimental data. Simulated values of saturated liquid and vapor densities, vapor pressures and critical constants of the alcohols are in good agreement with experimental data. The efficiency of the new model in the prediction of binary phase diagram of water/ethanol and n-hexane/1-propanol mixtures is also evaluated. The calculated mole fractions in the vapor and liquid phases of these binary mixtures also show satisfactory agreement with the experimental data.
Related Topics
Physical Sciences and Engineering Chemical Engineering Chemical Engineering (General)
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