Phase Equilibrium Calculations of Ternary Liquid Mixtures with Binary Interaction Parameters and Molecular Size Parameters Determined from Molecular Dynamics

2010 ◽  
Vol 114 (27) ◽  
pp. 8948-8953 ◽  
Author(s):  
Suk Yung Oh ◽  
Young Chan Bae
Keyword(s):  
Molecular Dynamics ◽  
Phase Equilibrium ◽  
Molecular Size ◽  
Liquid Mixtures ◽  
Interaction Parameters ◽  
Binary Interaction ◽  
Binary Interaction Parameters ◽  
Equilibrium Calculations

scholarly journals Equations of State with Group Contribution Binary Interaction Parameters for Calculation of Two-Phase Envelopes for Synthetic and Real Natural Gas Mixtures with Heavy Fractions

2018 ◽  
Vol 73 ◽  
pp. 7 ◽  
Author(s):  
Khashayar Nasrifar ◽  
Nejat Rahmanian
Keyword(s):  
Phase Equilibrium ◽  
Natural Gas ◽  
Equations Of State ◽  
Gas Mixtures ◽  
Interaction Parameters ◽  
Binary Interaction ◽  
Molecular Weights ◽  
Binary Interaction Parameters ◽  
Heavy Fractions ◽  
Equilibrium Calculations

Three equations of state with a group contribution model for binary interaction parameters were employed to calculate the vapor-liquid equilibria of synthetic and real natural gas mixtures with heavy fractions. In order to estimate the binary interaction parameters, critical temperatures, critical pressures and acentric factors of binary constituents of the mixture are required. The binary interaction parameter model also accounts for temperature. To perform phase equilibrium calculations, the heavy fractions were first discretized into 12 Single Carbon Numbers (SCN) using generalized molecular weights. Then, using the generalized molecular weights and specific gravities, the SCN were characterized. Afterwards, phase equilibrium calculations were performed employing a set of (nc + 1) equations where nc stands for the number of known components plus 12 SCN. The equations were solved iteratively using Newton's method. Predictions indicate that the use of binary interaction parameters for highly sour natural gas mixtures is quite important and must not be avoided. For sweet natural gas mixtures, the use of binary interaction parameters is less remarkable, however.

scholarly journals Predicting NRTL binary interaction parameters from molecular simulations

AIChE Journal ◽  
2018 ◽  
Vol 64 (7) ◽  
pp. 2758-2769 ◽  
Author(s):  
Ashwin Ravichandran ◽  
Rajesh Khare ◽  
Chau‐Chyun Chen
Keyword(s):  
Molecular Simulations ◽  
Interaction Parameters ◽  
Binary Interaction ◽  
Binary Interaction Parameters
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