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Liquid-liquid equilibrium correlations using lattice fluid equation of state with hydrogen bonding
Alexander Breitholz,유기풍,임종성,Chul Soo Lee,강정원 한국공업화학회 2008 Journal of Industrial and Engineering Chemistry Vol.14 No.2
The nonrandom lattice equation of state with hydrogen bonding (NLF-HB EOS) was examined for the correlation of liquid–liquid equilibria (LLE) for binary alcohol and hydrocarbon mixture in a wide pressure range. For hydrocarbon + alcohol mixtures the consideration of a hydrogenbonding term in the lattice equation of state clearly improves the prediction for vapor–liquid equilibrium (VLE) as shown in previous works, but the prediction of LLE is still in question. In this paper, LLE data for alcohols (methanol and ethanol) + hydrocarbons (n-hexane to n-hexadecane) were correlated by NLF-HB EOS and results were compared with a cubic equation of state (Peng–Robinson EOS with the T–KWilson based GE model). Both equations of state showed similar degree of accuracies but with different number of adjustable parameters. The Peng–Robinson EOS based approach requires six temperature dependent coefficients for accurate calculation whereas NLF-HB EOS requires only two temperature dependent coefficients. The effects of varying hydrogen-bonding energies for NLF-HB EOS are discussed.
Alexander Breitholtz,Chul Soo Lee,유기풍,임종성,Jeong Won Kang 한국공업화학회 2010 Journal of Industrial and Engineering Chemistry Vol.16 No.4
Vapor–liquid equilibrium calculations at ambient and elevated pressures were performed using the lattice fluid equation of state with hydrogen bonding (NLF-HB EoS) proposed by You et al. [7,8] and Lee et al. [17]. Vapor–liquid equilibrium calculations composed of typical pure components were compared with electronic experimental database (Dortmund Data Bank). Special attention has been paid to the correction of surface area parameters. Bulkiness factors can be used to modify theoretical surface area parameters for molecules with nonlinear shapes. Empirical bulkiness factors were obtained from liquid density data and VLE data sets with n-hexane chosen as a reference component. Using empirical bulkiness factors, overall prediction performances without binary interaction parameters have been significantly improved. It is shown that the NLF-HB EoS have comparable prediction capability with UNIQUAC method or Peng–Robinson Equation of State only with pure component parameters and component-type-dependent hydrogen-bonding energy parameters for most systems considered in this study.