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Received September 30, 1999
Accepted January 10, 2001
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Prediction of Nonrandom Mixing in Lattice Model with Multi-references
School of Chemical Engineering, Seoul National University, Seoul 151-742, Korea
Korean Journal of Chemical Engineering, March 2001, 18(2), 159-162(4), 10.1007/BF02698453
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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 ε_12=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
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Aranovich GL, Hocker T, Wu DW, Donohue MD, J. Chem. Phys., 106(24), 10282 (1997)
Guggenheim EA, "Mixtures," Oxford University Press, London (1952)
Kang JW, Kim JY, Yoo KP, Lee CS, Fluid Phase Equilib., 150-151, 199 (1998)
Kim J, Joung KC, Hwang S, Huh W, Lee CS, Yoo KP, Korean J. Chem. Eng., 15(2), 199 (1998)
Ono S, Kondo S, "Molecular Theory of Surface Tension in Liquids," Springer, Gottingen (1960)
Park BH, Yeom MS, Yoo KP, Lee CS, Korean J. Chem. Eng., 15(3), 246 (1998)
Shin HY, Yoo KP, Lee CS, Korean J. Chem. Eng., 17(4), 420 (2000)
Shin HY, Yoo KP, Lee CS, Tamura K, Arai Y, Korean J. Chem. Eng., 15(1), 15 (1998)
Shin MS, Yoo KP, You SS, Int. J. Thermophys., 16, 723 (1995)
Yoo KP, Lee CS, Bull. Korean Chem. Soc., 117, 48 (1996)
Yoo KP, Shin HY, Lee CS, Bull. Korean Chem. Soc., 18, 965 (1997)
Yoo KP, Lee CS, Korean J. Chem. Eng., 17(3), 257 (2000)
