Extension of the exp-6 model to the simulation of vapor-liquid equilibria of primary alcohols and their mixtures
作者： Mitra Hajipour , Seyed Foad Aghamiri , Hassan Sabzyan , Fakhry Seyedeyn-Azad
DOI: 10.1016/J.FLUID.2010.10.002
关键词: Vapor–liquid equilibrium 、 Phase (matter) 、 Binodal 、 Chemistry 、 Canonical ensemble 、 Monte Carlo method 、 Mole fraction 、 Homologous series 、 Thermodynamics 、 Phase diagram
摘要: Configurational-biased Gibbs ensemble Monte Carlo simulations were performed to obtain the phase behavior of homologous series primary alcohols from ethanol 1-heptanol. Molecular interactions in these systems are modeled by a newly developed exp-6 potential combination with Coulombic intermolecular potential. Some parameters required describe taken previous literature data reported for methanol and n-alkanes. The oxygen's optimized fit coexistence curve experimental data. Simulated values saturated liquid vapor densities, pressures critical constants good agreement efficiency new model prediction binary diagram water/ethanol n-hexane/1-propanol mixtures is also evaluated. calculated mole fractions phases show satisfactory
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