The University of Southampton
University of Southampton Institutional Repository

Development of a numerical simulation method for modelling column breakthrough from extraction chromatography resins

Development of a numerical simulation method for modelling column breakthrough from extraction chromatography resins
Development of a numerical simulation method for modelling column breakthrough from extraction chromatography resins
A numerical simulation method has been developed to describe the transfer of analytes between solid and aqueous phases and assessed for a commercially available extraction chromatography resin (UTEVA resin). The method employs an ordinary differential equation solver within the LabVIEW visual programming language. The method was initially developed to describe a closed batch system. The differential equations and kinetic rate constants determined under these conditions were then applied to the flow-through column geometry. This was achieved by modelling the resin bed as a series of discrete vertically stacked sections, thereby generating an array of solid and aqueous concentration values. Axial flow was simulated by the advancement of the aqueous phase values by one array position with the value advancing from the final array position representing the column output concentration. An investigation into the observed difference in breakthrough profiles obtained under repeated conditions revealed the relative tolerance of the numerical simulation method to errors in each input parameter. Additional physical processes such as backpressure and leaching of the extractant were considered as an explanation for observed inconsistencies between experimental and simulated datasets. An elution sequence featuring multiple eluents was also simulated, demonstrating that the prediction of analyte separation sequences is possible. The potential to develop the LabVIEW coding into user friendly software with an extendable kinetic database is also discussed. This software will be a useful tool to radiochemists particularly in the development of new analytical methods using automated separation systems.
chromatography, numerical simulation, radioanalytical separation
0003-2654
4049-4065
Burrell, Frances
17557794-ae6b-4c71-9d9b-3fed6ebdbf49
Warwick, Phillip
f2675d83-eee2-40c5-b53d-fbe437f401ef
Croudace, Ian
24deb068-d096-485e-8a23-a32b7a68afaf
Walters, W. Stephen
1759e554-18bb-4e41-8783-82baaddd0c7b
Burrell, Frances
17557794-ae6b-4c71-9d9b-3fed6ebdbf49
Warwick, Phillip
f2675d83-eee2-40c5-b53d-fbe437f401ef
Croudace, Ian
24deb068-d096-485e-8a23-a32b7a68afaf
Walters, W. Stephen
1759e554-18bb-4e41-8783-82baaddd0c7b

Burrell, Frances, Warwick, Phillip, Croudace, Ian and Walters, W. Stephen (2021) Development of a numerical simulation method for modelling column breakthrough from extraction chromatography resins. Analyst, 146 (12), 4049-4065. (doi:10.1039/D0AN02251A).

Record type: Article

Abstract

A numerical simulation method has been developed to describe the transfer of analytes between solid and aqueous phases and assessed for a commercially available extraction chromatography resin (UTEVA resin). The method employs an ordinary differential equation solver within the LabVIEW visual programming language. The method was initially developed to describe a closed batch system. The differential equations and kinetic rate constants determined under these conditions were then applied to the flow-through column geometry. This was achieved by modelling the resin bed as a series of discrete vertically stacked sections, thereby generating an array of solid and aqueous concentration values. Axial flow was simulated by the advancement of the aqueous phase values by one array position with the value advancing from the final array position representing the column output concentration. An investigation into the observed difference in breakthrough profiles obtained under repeated conditions revealed the relative tolerance of the numerical simulation method to errors in each input parameter. Additional physical processes such as backpressure and leaching of the extractant were considered as an explanation for observed inconsistencies between experimental and simulated datasets. An elution sequence featuring multiple eluents was also simulated, demonstrating that the prediction of analyte separation sequences is possible. The potential to develop the LabVIEW coding into user friendly software with an extendable kinetic database is also discussed. This software will be a useful tool to radiochemists particularly in the development of new analytical methods using automated separation systems.

Text
d0an02251a - Version of Record
Download (2MB)

More information

Accepted/In Press date: 25 May 2021
Published date: 25 May 2021
Additional Information: Funding Information: This work was partly funded by the United Kingdom’s Nuclear Decommissioning Authority (NDA) through a PhD bursary for Frances Burrell, which was administered and supervised through the National Nuclear Laboratory (NNL). GAU-Radioanalytical and the Geochemistry group of the School of Ocean and Earth Sciences, University of Southampton are acknowledged for the contribution of ICP-MS and radiometric facilities. Publisher Copyright: © The Royal Society of Chemistry. Copyright: Copyright 2021 Elsevier B.V., All rights reserved.
Keywords: chromatography, numerical simulation, radioanalytical separation

Identifiers

Local EPrints ID: 450560
URI: http://eprints.soton.ac.uk/id/eprint/450560
ISSN: 0003-2654
PURE UUID: eb59e37e-7ec7-4ea6-84b1-670d9c81d14f
ORCID for Frances Burrell: ORCID iD orcid.org/0000-0002-6671-6680
ORCID for Phillip Warwick: ORCID iD orcid.org/0000-0001-8774-5125

Catalogue record

Date deposited: 04 Aug 2021 16:30
Last modified: 17 Mar 2024 04:06

Export record

Altmetrics

Contributors

Author: Frances Burrell ORCID iD
Author: Phillip Warwick ORCID iD
Author: Ian Croudace
Author: W. Stephen Walters

Download statistics

Downloads from ePrints over the past year. Other digital versions may also be available to download e.g. from the publisher's website.

View more statistics

Atom RSS 1.0 RSS 2.0

Contact ePrints Soton: eprints@soton.ac.uk

ePrints Soton supports OAI 2.0 with a base URL of http://eprints.soton.ac.uk/cgi/oai2

This repository has been built using EPrints software, developed at the University of Southampton, but available to everyone to use.

We use cookies to ensure that we give you the best experience on our website. If you continue without changing your settings, we will assume that you are happy to receive cookies on the University of Southampton website.

×