TY - JOUR
T1 - A general form of the cross energy parameter of equations of state
AU - Coutinho, Joao A. P.
AU - Panayiotis, Vlamos
AU - Kontogeorgis, Georgios
PY - 2000
Y1 - 2000
N2 - Phase equilibrium calculations with cubic equations of state are sensitive to mixing and combining rules employed. In this work, we present a suitable general form of the combining rule for the cross-energy parameter, often considered to be the key property in phase equilibrium calculations. The proposed rule is derived from molecular considerations, namely, the London−Mie theory. The typically used geometric mean (GM) and other combining rules can be deducted from this expression from different values of the parameter n, which is the attractive tail of the Mie potential. We show that using this n parameter as the variable instead of the commonly employed kij offers useful insight into the behavior of cubic equations of state for a large number of asymmetric systems including gas/alkanes, polymer solutions and blends, and alcohol/alkane and gas/solid systems.
AB - Phase equilibrium calculations with cubic equations of state are sensitive to mixing and combining rules employed. In this work, we present a suitable general form of the combining rule for the cross-energy parameter, often considered to be the key property in phase equilibrium calculations. The proposed rule is derived from molecular considerations, namely, the London−Mie theory. The typically used geometric mean (GM) and other combining rules can be deducted from this expression from different values of the parameter n, which is the attractive tail of the Mie potential. We show that using this n parameter as the variable instead of the commonly employed kij offers useful insight into the behavior of cubic equations of state for a large number of asymmetric systems including gas/alkanes, polymer solutions and blends, and alcohol/alkane and gas/solid systems.
U2 - 10.1021/ie990904x
DO - 10.1021/ie990904x
M3 - Journal article
VL - 39
SP - 3076
EP - 3082
JO - Industrial & Engineering Chemistry Research
JF - Industrial & Engineering Chemistry Research
SN - 0888-5885
IS - 8
ER -