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Genetic algorithm to estimate interaction parameters of multicomponent systems for liquid–liquid equilibria

Manish K. Singh, Tamal Banerjee, A. Khanna
2005 Computers and Chemical Engineering  
Genetic algorithm (GA) has been utilized to estimate the binary interaction parameters from multicomponent liquid-liquid equilibria data; and its applicability for NRTL and UNIQUAC thermodynamic models  ...  GA leads to globally optimum values; it does not require any initial guess but only the upper and lower bounds of the interaction parameters.  ...  The focus of this work is on the application of genetic algorithm (GA) to find the global extrema for estimation of interaction parameters.  ... 
doi:10.1016/j.compchemeng.2005.02.020 fatcat:eleejc3lzncwhexqvqqgzgtrnu

Using genetic algorithm (GA) and particle swarm optimization (PSO) methods for determination of interaction parameters in multicomponent systems of liquid–liquid equilibria

Milad Asgarpour Khansary, Ahmad Hallaji Sani
2014 Fluid Phase Equilibria  
Evolutionary algorithms such as genetic algorithm (GA) and particle swarm optimization (PSO) were used for estimation of binary interaction parameters of these models.  ...  For the prediction of liquid-liquid equilibria (LLE), Wilson, universal quasi chemical (UNIQUAC) and nonrandom two liquid (NRTL) models were used.  ...  For estimation and determination of binary interaction parameters, in this study, two optimization methods [2] were used.  ... 
doi:10.1016/j.fluid.2014.01.016 fatcat:z2ayrdmynfeylk3ordduyzvjs4

Modeling of liquid–liquid equilibrium of systems relevant for biodiesel production using Backtracking Search Optimization

A. Merzougui, A. Bonilla-Petriciolet, A. Hasseine, D. Laiadi, N. Labed
2015 Fluid Phase Equilibria  
Results on the estimation of the interaction parameters of local composition models showed that BSOA with the closure equations can provide promising results in tested biofuel systems.  ...  Performance of this new optimization method for liquid-liquid equilibrium (LLE) parameter estimation, with and without the application of the closure equations, has been analyzed and compared with those  ...  This new algorithm has been applied without and with closure equation to estimate the interaction parameters of UNIQUAC and NRTL models for thirty ternary systems relevant for biodiesel production.  ... 
doi:10.1016/j.fluid.2014.12.041 fatcat:xxwn7tc7dbgiplkx6ftp5c7h24

Improved binary parameters using GA for multi-component aromatic extraction: NRTL model without and with closure equations

Ranjan Kumar Sahoo, Tamal Banerjee, Syed Akhlaq Ahmad, A. Khanna
2006 Fluid Phase Equilibria  
Application of genetic algorithm (GA), which leads to globally optimal binary interaction parameters from multi-component liquid-liquid equilibrium data, has been recently demonstrated for some ternary  ...  In this work, the binary interaction parameters based on non-random two liquid (NRTL) activity coefficient model have been estimated using GA, without and with closure equations for 65 multi-component  ...  Acknowledgments The authors gratefully acknowledge use of the Genetic Algorithm Optimization Toolbox (GAOT) of Matlab, developed by Houck, Joines and Kay of North Carolina State University [10] .  ... 
doi:10.1016/j.fluid.2005.11.006 fatcat:ftrsmlfer5fjlby72cfvvs5ofm

A Predictive Correlation for Vapor-Liquid Equilibrium of CO2 + n-Alkane Ternary Systems Based on Cubic Mixing Rules

Seyed Mohammad Arzideh, Kamyar Movagharnejad
2020 Journal of chemical and petroleum engineering  
The ternary interaction parameters (TIP) correlation is developed using binary VLE data and tested for CO2 + n-alkane+ n-alkane ternary systems.  ...  In this study, a predictive correlation was proposed for the vapor-liquid equilibrium data (VLE) of CO2 and n-alkane ternary systems, based on the Peng-Robinson equation of state (PR EOS), coupled to cubic  ...  , getting more accurate predictions of CO2 + n-Alkane multicomponent vapor-liquid equilibria using the PR EOS.  ... 
doi:10.22059/jchpe.2020.295906.1305 doaj:b97f3df7b2ff47c8bb87d32d2021189b fatcat:sybu2olq65fojpbvg2qexaznvm

Sensitivity estimation for calculated phase equilibria

Richard Otis, Brandon Bocklund, Zi-Kui Liu
2020 Journal of Materials Research  
The developed sensitivity framework was applied to estimate the statistical value of phase equilibria measurements in comparison with thermochemical measurements, with implications for Calphad model uncertainty  ...  Criteria based on the classical Cramér-Rao bound were shown to be a useful diagnostic in assessing the accuracy of parameter covariance estimates from Markov Chain Monte Carlo.  ...  Supplementary material To view supplementary material for this article, please visit https://doi.org/10.1557/jmr.2020.269.  ... 
doi:10.1557/jmr.2020.269 fatcat:zcu7irzl3bgf7p6uytllzex54m

Sensitivity estimation for calculated phase equilibria

Richard Otis, Brandon Bocklund, Zi‐Kui Liu
2021 Journal of Materials Research  
The developed sensitivity framework was applied to estimate the statistical value of phase equilibria measurements in comparison with thermochemical measurements, with implications for Calphad model uncertainty  ...  Criteria based on the classical Cramér–Rao bound were shown to be a useful diagnostic in assessing the accuracy of parameter covariance estimates from Markov Chain Monte Carlo.  ...  Supplementary material To view supplementary material for this article, please visit https://doi.org/10.1557/jmr.2020.269.  ... 
doi:10.1557/s43578-020-00073-6 fatcat:ef75jo2eebd3dfcyalxcc5ah2e

Complex Fluid Phase Equilibrium Modeling and Calculations [chapter]

Gholamreza Vakili-Nezhaad
2011 Application of Thermodynamics to Biological and Materials Science  
In the last section a new approach based on the genetic algorithm has been proposed for solving three phase flash calculations containing two liquid phases and one vapor phase.  ...  Polymer parameters are fitted to the experimental data. These parameters are used in modeling the other systems and the results are compared with experimental data (Behnam, 2008) .  ...  The genetic algorithm toolbox uses the Augmented Lagrangian Genetic Algorithm (ALGA) to solve nonlinear constraint problems.  ... 
doi:10.5772/13103 fatcat:j7zwihunnzhxlmeymekp4certi

Hybridization of Cuckoo Search and Firefly Algorithms to Calculate the Interaction Parameters in Phase Equilibrium Modeling Problems

Karim Merzougui, A. Hasseine, S. Regab, D. Laiadi,
2020 Iranian journal of chemistry & chemical engineering  
This study introduces Cuckoo Search (CS), Firefly Algorithms (FA) and its variants as parameter identification methods for modeling the activity coefficients of 30 ternary systems using the NRTL and UNIQUAC  ...  Liquid-liquid equilibrium (LLE) problems such as phase stability analysis, phase equilibrium calculations, chemical equilibrium calculations, binary interaction parameter identification of thermodynamic  ...  They concluded that CS was capable of estimating the parameters in models describing liquid-liquid phase behavior of multicomponent systems.  ... 
doi:10.30492/ijcce.2020.34708 doaj:2b1512c2cc134f5f90e7aa5267cee3bc fatcat:it6n3a635jgqblzstc7jvauvu4

Purification of Phosphoric Acid by Liquid‐Liquid Equilibrium [chapter]

Khatereh Bahrpaima
2017 Phosphoric Acid Industry - Problems and Solutions  
Moreover, a summary of the optimized binary interaction values, which resulted from non-random two-liquid (NRTL) and universal quasi-chemical (UNIQUAC) thermodynamic models using genetic algorithm (GA)  ...  Group method of data handling (GMDH) and linear solvation energy relationship (LSER) methods for the correlation of experimental liquid-liquid equilibrium (LLE) data have been used.  ...  Acknowledgements We gratefully acknowledge the financial support from the Research Council of Firoozabad Branch, Islamic Azad University.  ... 
doi:10.5772/67926 fatcat:m4zrumvysbdp7dabsay3x4yas4

Optimization of Process Design Problems Using Differential Evolution Algorithm

A.M. Gujarathia, G. Vakili-Nezhaad, M. Vatani
2016 The Journal of Engineering Research  
The results showed that the MDE algorithm results in better solutions compared to the previous work based on genetic algorithm (GA) for correlating liquid-liquid equilibrium (LLE) data in these systems  ...  parameters in 20 ternary extraction systems including different ionic liquids and reactor network design problem).  ...  Acknowledgment The authors are grateful to Petroleum and Chemical Engineering Department of Sultan Qaboos University for supporting this study.  ... 
doi:10.24200/tjer.vol13iss1pp89-102 fatcat:fbmdizjvzjh6fivkvq4ou3xoqy

OpenCalphad - a free thermodynamic software

Bo Sundman, Ursula R Kattner, Mauro Palumbo, Suzana G Fries
2015 Integrating Materials and Manufacturing Innovation  
At present, no other high quality open source software is available for calculations of multicomponent systems using CALPHAD-type models, and it is the goal of the OC source code to fill this gap.  ...  A number of CALPHAD software are available for the calculation of properties of multicomponent systems, and the majority are commercial products.  ...  One of the developers, BS, is grateful for a Humboldt senior research award. NIST does not endorse any commercial products, and use of these products does not imply endorsement by NIST.  ... 
doi:10.1186/s40192-014-0029-1 fatcat:jlxh77q2wzhfvpue67zrccq22y

On the Application of the FactSage Thermochemical Software and Databases in Materials Science and Pyrometallurgy

Jean-Philippe Harvey, Francis Lebreux-Desilets, Jeanne Marchand, Kentaro Oishi, Anya-Fettouma Bouarab, Christian Robelin, Aimen E. Gheribi, Arthur D. Pelton
2020 Processes  
Moreover, these materials need to be synthesized under extreme conditions of temperature where liquid solutions are produced and need to be contained.  ...  The discovery of new metallic materials is of prime importance for the development of new technologies in many fields such as electronics, aerial and ground transportation as well as construction.  ...  Acknowledgments: We would like to thank Jahir Ramos, Mustafa Fezzani, and Romuald Faure (Sr. metallurgists at Vale) for their valuable comments on the section dedicated to the thermodynamic simulation  ... 
doi:10.3390/pr8091156 fatcat:q46mpzu76bf35drdgavqx54nbu

THE CALPHAD METHOD AND ITS ROLE IN MATERIAL AND PROCESS DEVELOPMENT

Ursula R. Kattner
2016 Tecnologia em Metalurgia, Materiais e Mineração  
systems to higher-order systems, allow the calculation of data for higher-order systems.  ...  Commercial alloys usually contain a large number of elements, and the needed data for the design of new materials and processes are rarely available.  ...  More systematic approaches employ genetic algorithms [108] and mesh adaptive direct search algorithms [109] for finding new promising alloy compositions.  ... 
doi:10.4322/2176-1523.1059 pmid:27330879 pmcid:PMC4912057 fatcat:2cp5qr3csjczngwapmme6svkfy

An improved ant colony optimization method and its application for the thermodynamic modeling of phase equilibrium

Jorge Adán Fernández-Vargas, Adrián Bonilla-Petriciolet, Juan Gabriel Segovia-Hernández
2013 Fluid Phase Equilibria  
Results show that the proposed ACOFRS is an alternative method for performing global optimization in phase equilibrium calculations of multicomponent systems.  ...  and Genetic Algorithms.  ...  Therefore, we suggest the application of this ACO-type method for solving parameter estimation problems of multicomponent systems.  ... 
doi:10.1016/j.fluid.2013.06.002 fatcat:2fixav2mbnc2rncontlcjnxyyq
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