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A systematic investigation of algorithm impact in preparative chromatography with experimental verifications
Karlstad University, Faculty of Technology and Science, Department of Chemistry and Biomedical Sciences.
Karlstad University, Faculty of Technology and Science, Department of Chemistry and Biomedical Sciences.
Karlstad University, Faculty of Technology and Science, Department of Chemistry and Biomedical Sciences.ORCID iD: 0000-0003-1819-1709
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2011 (English)In: Journal of Chromatography A, ISSN 0021-9673, E-ISSN 1873-3778, Vol. 1218, no 5, 662-672 p.Article in journal (Refereed) Published
Abstract [en]

Computer-assisted optimization of chromatographic separations requires finding the numerical solution of the Equilibrium-Dispersive (ED) mass balance equation. Furthermore, the competitive adsorption isotherms needed for optimization are often estimated numerically using the inverse method that also solves the ED equations. This means that the accuracy of the estimated adsorption isotherm parameters explicitly depends on the numerical accuracy of the algorithm that is used to solve the ED equations. The fast and commonly used algorithm for this purpose, the Rouchon Finite Difference (RFD) algorithm, has often been reported not to be able to accurately solve the ED equations for all practical preparative experimental conditions, but its limitations has never been completely and systematically investigated. In this study, we thoroughly investigate three different algorithms used to solve the ED equations: the RFD algorithm, the Orthogonal Collocation on Finite Elements (OCFE) method and a Central Difference Method (CDM) algorithm, both for increased theoretical understanding and for real cases of industrial interest. We identified discrepancies between the conventional RFD algorithm and the more accurate OCFE and CDM algorithms for several conditions, such as low efficiency, increasing number of simulated components and components present at different concentrations. Given high enough efficiency, we experimentally demonstrate good prediction of experimental data of a quaternary separation problem using either algorithm, but better prediction using OCFE/CDM for a binary low efficiency separation problem or separations when the compounds have different efficiency. Our conclusion is to use the RFD algorithm with caution when such conditions are present and that the rule of thumb that the number of theoretical plates should be greater than 1000 for application of the RFD algorithm is underestimated in many cases

Place, publisher, year, edition, pages
Amsterdam: Elsevier, 2011. Vol. 1218, no 5, 662-672 p.
Keyword [en]
Equilibrium-Dispersive model, Inverse method, IM, Simulation, Experimental validation, Quaternary separation, Selectivity, Efficiency, Process chromatography, Orthogonal collocation on finite elements, OCFE, Rouchon finite difference method, RFD
National Category
Chemical Sciences
Research subject
Chemistry
Identifiers
URN: urn:nbn:se:kau:diva-10519DOI: 10.1016/j.chroma.2010.11.029ISI: 000286848700004OAI: oai:DiVA.org:kau-10519DiVA: diva2:494060
Available from: 2012-02-08 Created: 2012-02-08 Last updated: 2017-01-25Bibliographically approved

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Publisher's full texthttp://www.sciencedirect.com/science/article/pii/S0021967310016031

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Enmark, MartinFornstedt, TorgnySamuelsson, JörgenForssén, Patrik
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