화학공학소재연구정보센터
Fluid Phase Equilibria, Vol.379, 196-205, 2014
One-parameter modified nonrandom two-liquid (NRTL) activity coefficient model
The nonrandom two-liquid (NRTL) model is utilized widely in phase equilibria calculations and employs three adjustable parameters (two interaction parameters and the non-randomness factor) that are determined through regression of experimental data for a specific binary vapor-liquid equilibrium (VLE) system. The two interaction parameters (a(12) and a(21)) account for the difference between the pure-component liquid interactions (g(11) and g(22)) and mixed-component liquid interactions (g(12) and g(21)). The main disadvantage of the NRTL model is the strong correlation between the two parameters of the model. In this work, we propose a new modification to the NRTL model which addresses the limitation of the original model. The newly modified model recasts the formulation of the NRTL model parameters in such a way that the new parameters reflect two different characteristics. It also allows one of the two new model parameters to be generalized in terms of pure-component properties, which reduces the NRTL model to a one-parameter model. The original and modified NRTL models yield comparable precision in representing experimental equilibrium properties. Some of the benefits of our modification include easy generalizability of the parameters, ability to classify VLE behaviors based on a single model parameter and fewer convergence problems in parameter regressions. (C) 2014 Elsevier B.V. All rights reserved.