Application of nature‐inspired algorithms with generalized Pitzer‐Debye‐Hückel (PDH) refinement for liquid liquid equilibria (LLE) correlation in cyclic di‐ether systems

Metaheuristic algorithms such as the genetic algorithm (GA) and cuckoo search (CS) algorithms have been widely used for phase equilibria computation. In the present work, correlation of the liquid–liquid splitting of 1,3‐dioxolane + water and 1,4‐dioxane + water mixtures using the buffers 3‐n‐morpho...

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Bibliographic Details
Published inAIChE journal Vol. 68; no. 2
Main Authors Ganguly, Arkava, Bairagya, Priyotosh, Banerjee, Tamal, Kundu, Debashis
Format Journal Article
LanguageEnglish
Published Hoboken, USA John Wiley & Sons, Inc 01.02.2022
American Institute of Chemical Engineers
Subjects
Algorithms
Ammonium
Correlation
cuckoo search algorithm
Electrostatic properties
Free energy
genetic algorithm
Genetic algorithms
Gibbs free energy
Heuristic methods
Interaction parameters
Liquid-liquid equilibrium
liquid–liquid Equilibria
Mopping
NRTL
Phase equilibria
Phase stability
Search algorithms
Stability tests
Topology
UNIQUAC
Online AccessGet full text
ISSN0001-1541
1547-5905
DOI10.1002/aic.17434

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Summary:Metaheuristic algorithms such as the genetic algorithm (GA) and cuckoo search (CS) algorithms have been widely used for phase equilibria computation. In the present work, correlation of the liquid–liquid splitting of 1,3‐dioxolane + water and 1,4‐dioxane + water mixtures using the buffers 3‐n‐morpholino‐propanesulfonic acid (MOPS), 3‐[4‐(2‐hydroxymethyl)‐1‐piperazinyl]‐propanesulfonic acid (HEPPS), and the ionic‐liquid (IL) tetra‐methyl‐ammonium 3‐[4‐(2‐hydroxymethyl)‐1‐piperazinyl]‐propanesulfonate [TMA][EPPS] is performed by the GA‐NRTL, CS‐NRTL, GA‐UNIQUAC, and CS‐UNIQUAC methods. Thermodynamically consistent binary interaction parameters are obtained after a rigorous investigation of the dimensionless excess Gibbs free energy of mixing GM(L)/RT topology thereby satisfying the Gibbs minor common tangent phase stability test. The results indicate that the GA‐UNIQUAC method performs the best for correlating the biphasic regions with very high quantitative accuracies and well‐resolved GM(L)/RT surface description. Furthermore, the UNIQUAC model is significantly enhanced by incorporating a thermodynamically consistent extended Pitzer‐Debye‐Hückel* (PDH*) contribution term considering weak electrostatic long‐range interactions within the IL‐rich phases.
Bibliography:Arkava Ganguly and Priyotosh Bairagya contributed equally to this study.
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ISSN:0001-1541
1547-5905
DOI:10.1002/aic.17434