COSMO-descriptor based computer-aided ionic liquid design for separation processes

Zhang, Jianan; Qin, Lei; Peng, Daili; Zhou, Teng; Cheng, Hongye; Chen, Lifang; Qi, Zhiwen

doi:10.1016/j.ces.2016.12.023

Cited by 53 publications

(44 citation statements)

References 35 publications

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“…Step 4: Solve the MINLP problem to search for optimal IL solvents. Here, the combined simulated annealing (SA) and genetic algorithm (GA) extended by our previous work 38 the initial annealing temperature and annealing factor are set to 1.0×10 7 K and 0.985, which are all tuned accordingly after several tests to achieve a balance between outcome and computational consumption.…”

Section: Methodsmentioning

confidence: 99%

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Computer-Aided Design of Ionic Liquids as Absorbent for Gas Separation Exemplified by CO₂ Capture Cases

Wang

Song

Cheng

et al. 2018

ACS Sustainable Chem. Eng.

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In order to design ionic liquids as absorbents for gas separation, a systematic computeraided ionic liquid design (CAILD) methodology is applied and demonstrated by three cases of CO2 capture. Mixed-integer nonlinear programming (MINLP) problems are formulated, where a mass-based Absorption-Selectivity-Desorption index (ASDI) integrating the most important thermodynamic properties of ILs (i.e., gas solubility, selectivity, and desorption capacity) is proposed as the objective function and calculated by the COSMO-GC-IL inputted COSMO-SAC model. The physical properties of ionic liquids are implemented as optimization constraints, which are estimated by semi-empirical models. The reliability of the thermodynamic method for IL-gas systems is validated firstly by comparing a large number of

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Section: Methodsmentioning

confidence: 99%

“…( 6) -( 8) are the mass-based Henry's law constant, selectivity and desorption capacity, respectively. 38,41 only the major features are briefly introduced here. In a rooted tree structure of IL, cation core together with anion is regarded as the root node while substitutes attached to the cation core are leaf nodes grown on the root node.…”

Section: Methodsmentioning

confidence: 99%

Computer-Aided Design of Ionic Liquids as Absorbent for Gas Separation Exemplified by CO₂ Capture Cases

Wang

Song

Cheng

et al. 2018

ACS Sustainable Chem. Eng.

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“…35,45 GEC is the consumed energy for the product unit flow rate (kmol h -1 ). 35,46 Total annual cost evaluation TAC is the sum of total capital cost and total operating cost, expressed as follows:…”

Section: Process Evaluationmentioning

confidence: 99%

Process design, evaluation and control for separation of 2,2,3,3‐tetrafluoro‐1‐propanol and water by extractive distillation using ionic liquid 1‐ethyl‐3‐methylimidazolium acetate

Wei

Diao

Gao

et al. 2021

J of Chemical Tech & Biotech

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BACKGROUND: 2,2,3,3-tetrafluoro-1-propanol (TFP) is a good solvent that is applied in the electronic industry. To recover TFP from its aqueous solution, conventional distillation cannot be adopted because TFP and water can form a minimum azeotrope. RESULTS: In this work, extractive distillation is applied to separate the azeotropic mixture of TFP and water using 1-ethyl-3-methylimidazolium acetate ([EMIM][Ac]) as an entrainer. Based on the analysis of residual curve map, three processes are designed to separate the mixture. Extractive distillation processes (EDP) I and II consist of an extractive column and two flashes, and EDP III consists of an extractive column, a flash, and a stripper. For evaluating the three processes, total annual cost (TAC), CO 2 emissions and global energy consumption (GEC) are considered into the objective function. CONCLUSION:The simulated results show that EDP III with an extractive column, a flash, and a stripper can provide better economic and environmental benefits. Water can be obtained from the extractive column with a molar purity of 99.7%. TFP can be separated from the top of the flash and stripper with a molar purity of 99.7%. Furthermore, the control structure with two-point temperature for EDP III is explored and it shows good responses for the disturbances of feed flow rate and composition.

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“…Pereira et al, 2011;Gopinath et al, 2016;Ahmad et al, 2018), productivity metrics (e.g. Eden et al, 2004;Bardow et al, 2010;Zhang et al, 2017;Cignitti et al, 2017;Bowskill et al, 2020), or environmental and safety criteria (e.g. Duvedi et al, 1996;Pistikopoulos and Stefanis, 1998;Hostrup et al, 1999;Song and Song, 2008;Papadopoulos et al, 2013;Khor et al, 2017).…”

Section: Introductionmentioning

confidence: 99%

“…Eden et al, 2004;Bardow et al, 2010;Zhang et al, 2017;Cignitti et al, 2017;Bowskill et al, 2020), or environmental and safety criteria (e.g. Duvedi et al, 1996;Pistikopoulos and Stefanis, 1998;Hostrup et al, 1999;Song and Song, 2008;Papadopoulos et al, 2013;Khor et al, 2017). An in-depth description of these is beyond the scope of this paper and the reader is referred to Gopinath et al (2016) and Ng et al (2015) and the references therein for further details.…”

Section: Introductionmentioning

confidence: 99%

A comparative study of multi-objective optimization methodologies for molecular and process design

Lee

Graham

Galindo

et al. 2020

Computers & Chemical Engineering

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The need to consider multiple objectives in molecular design, whether based on techno-economic, environmental or health and safety metrics is increasingly recognized. There is, however, limited understanding of the suitability of different multi-objective optimization algorithm for the solution of such design problems. In this work, we present a systematic comparison of the performance of five mixed-integer non-linear programming (MINLP) multi-objective optimization algorithms on the selection of computer-aided molecular design (CAMD) and computer-aided molecular and process design (CAMPD) problems. The five methods are designed to address the discrete and nonlinear nature of the problem, with the aim of generating an accurate approximation of the Pareto front. They include: a weighted sum approach without global search phases (SWS), a weighted sum approach with simulated annealing (SA), a weighted sum approach with multi level single linkage (MLSL), the sandwich algorithm with MLSL and the non dominated sorting genetic algorithm-II (NSGA-II). The algorithms are compared systematically in two steps. The effectiveness of the global search methods is evaluated with SWS, WSSA and WSML. WSML is found to be most effective and a comparative analysis of WSML, SDML and NSGA-II is then undertaken. As a test set of these optimization techniques,

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COSMO-descriptor based computer-aided ionic liquid design for separation processes

Cited by 53 publications

References 35 publications

Computer-Aided Design of Ionic Liquids as Absorbent for Gas Separation Exemplified by CO₂ Capture Cases

Computer-Aided Design of Ionic Liquids as Absorbent for Gas Separation Exemplified by CO₂ Capture Cases

Process design, evaluation and control for separation of 2,2,3,3‐tetrafluoro‐1‐propanol and water by extractive distillation using ionic liquid 1‐ethyl‐3‐methylimidazolium acetate

A comparative study of multi-objective optimization methodologies for molecular and process design

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COSMO-descriptor based computer-aided ionic liquid design for separation processes

Cited by 53 publications

References 35 publications

Computer-Aided Design of Ionic Liquids as Absorbent for Gas Separation Exemplified by CO2 Capture Cases

Computer-Aided Design of Ionic Liquids as Absorbent for Gas Separation Exemplified by CO2 Capture Cases

Process design, evaluation and control for separation of 2,2,3,3‐tetrafluoro‐1‐propanol and water by extractive distillation using ionic liquid 1‐ethyl‐3‐methylimidazolium acetate

A comparative study of multi-objective optimization methodologies for molecular and process design

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Computer-Aided Design of Ionic Liquids as Absorbent for Gas Separation Exemplified by CO₂ Capture Cases

Computer-Aided Design of Ionic Liquids as Absorbent for Gas Separation Exemplified by CO₂ Capture Cases