Abstract
A new lattice theory is proposed to describe nonrandom mixing behavior based on recently developed lattice model theory by Aranovich and Donohue. The present theory assumes multi-references in order to take into account interference effects on non-random mixing among pairs. The number of references was obtained from Monte Carlo simulations for monomer+hole mixtures. Monte Carlo simulation for hole [0]+monomer [1]+monomer [2] mixture shows that this theory is more accurate than Guggenheim’s quasi-chemical theory or the Aranovich-Donohue model in a wide range of temperatures and densities. Especially, even under the stringent condition of zero interaction energy parameter ε12=0, the present theory predicts well the extent of nonrandom mixing. For dimer fluid the non-randomness is calculated using the surface fraction. Here three references was used as in the case of monomer fluid with chain connectivity constraints. Comparison of the theory with Monte Carlo simulation results for dimer+hole system shows a good agreement.
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References
Aranovich, G. L. and Donohue, M. D.,“A New Model for Lattice Systems,”J. Chem. Phys.,105, 7059 (1996).
Aranovich, G. L., Hocker, T., Wu, D. W. and Donohue, M. D.,“Nonrandom Behavior in Multicomponent Lattices Mixtures: Effects of Solute Size and Shape,”J. Chem. Phys.,106, 10282 (1997).
Guggenheim, E. A.,“Mixtures,” Oxford University Press, London (1952).
Kang, J. W., Kim, J. Y., Yoo, K.-P. and Lee, C. S.,“Excess Enthalpy and Vapor-Liquid Equilibrium Prediction using Non-Random Lattice Fluid Equation of State,”Fluid Phase Equilibria,150, 199 (1998).
Kim, I., Joung, K. C., Hwang, S., Huh, W., Lee, C. S. and Yoo, K.-P., “Measurement of Vapor Sorption Equilibria of Polymer Solutions and Comparative Correlation by Ge-Models and Lattice Equations of State,”Korean J. Chem. Eng.,15, 199 (1998).
Ono, S. and Kondo, S.,“Molecular Theory of Surface Tension in Liquids,” Springer, Gottingen (1960).
Park, B. H., Yeom, M. S., Yoo, K.-P. and Lee, C. S.,“A Group Contribution Method Based on Nonrandom Lattice-Hole Theory with Molecular Bulkiness,”Korean J. Chem. Eng.,15, 246 (1998).
Shin, H. Y., Yoo, K.-P. and Lee, C. S.,“Calculation of Complex Phase Equilibria in the Critical Region of Fluid Mixture Based on Multi-Fluid Lattice Equation of State,”Korean J. Chem. Eng.,17, 420 (2000).
Shin, H. Y., Yoo, K.-P., Lee, C. S., Tamura, K. and Arai, Y.,“Rigorous and Simplified Lattice-Hole Equation of State for Calculating Specific Volumes of Common Pure Polymers,”Korean J. Chem. Eng.,15, 15 (1998).
Shin, M. S., Yoo, K. P. and You, S. S.,“ANew Nonrandom Lattice Fluid Model and Its Simplification by Two-Liquid Theory for Phase Equilibria of Complex Mixtures,”Int. J. Thermophysics,16, 723 (1995).
Yoo, K. P. and Lee, C. S.,Fluid Phase Equilibria,“A New Lattice-Fluid Equation of State and Its Group Contribution Application for Predicting Phase Equilibria of Mixtures,”Bull. Korean Chem. Soc.,117, 48 (1996).
Yoo, K. P., Shin, H. Y. and Lee, C. S.,“Approximate Nonrandom Two-Fluid Lattice-Hole Theory. Thermodynamic Properties of Real Mixtures,”Bull. Korean Chem. Soc.,18, 841 (1997).
Yoo, K. P., Shin, H. Y. and Lee, C. S.,“Approximate Nonrandom Two-Fluid Lattice-Hole Theory. General Derivation and Description of Pure Fluids,”Bull. Korean Chem. Soc.,18, 965 (1997).
Yoo, K. P. and Lee, C. S.,“Rediscovering the Lattice-Fluid Theory for Phase Equilibria of Complex Mixtures Rediscovering the Lattice-Fluid Theory for Phase Equilibria of Complex Mixtures,”Korean J. Chem. Eng.,17, 257 (2000).
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Kim, S., Song, J., Chang, J. et al. Prediction of nonrandom mixing in lattice model with multi-references. Korean J. Chem. Eng. 18, 159–162 (2001). https://doi.org/10.1007/BF02698453
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DOI: https://doi.org/10.1007/BF02698453