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Nonlinear liquid-liquid chromatography : A comprehensive modeling approach

Gerigk, Melanie LU ; Peng, Daili ; Espinoza, Daniel LU ; Nilsson, Bernt LU orcid and Minceva, Mirjana (2025) In Journal of Chromatography A 1757.
Abstract

In liquid-liquid chromatography (LLC), components of a mixture are separated due to their different distribution between the phases of a biphasic liquid system composed of two or more solvents. In this work, for the first time, we combine a chromatography model with a liquid-liquid equilibria thermodynamic model to simulate the propagation of the solute and the solvents along the LLC column. The model was demonstrated with the n-hexane/methanol/water/cannabidiol-system, where the first three components are used to prepare the mobile and stationary phase, and cannabidiol (CBD) is the solute. The liquid-liquid equilibria (LLE) were modeled using the NonRandom Two-Liquid (NRTL) model, whose parameters were fitted to the LLE data of the... (More)

In liquid-liquid chromatography (LLC), components of a mixture are separated due to their different distribution between the phases of a biphasic liquid system composed of two or more solvents. In this work, for the first time, we combine a chromatography model with a liquid-liquid equilibria thermodynamic model to simulate the propagation of the solute and the solvents along the LLC column. The model was demonstrated with the n-hexane/methanol/water/cannabidiol-system, where the first three components are used to prepare the mobile and stationary phase, and cannabidiol (CBD) is the solute. The liquid-liquid equilibria (LLE) were modeled using the NonRandom Two-Liquid (NRTL) model, whose parameters were fitted to the LLE data of the quaternary system measured in this work with an RMSE of 1.0 % between the experimental and predicted LLE data. Additionally, an overflow term was included in the mass balance equations to account for restrictions in the maximum retained stationary phase volume in the LLC column and simulate possible stationary phase transfer through and out of the column. For most simulations, a good agreement between the experimental and predicted elution profiles of pulse injection experiments with different CBD concentrations was obtained, with deviations in the predicted and experimental elution times below 3 min. The presented model, even though experimentally and computationally intensive, is a first step to a more rigorous modeling of LLC and describes the LLC operation where solute distribution between the mobile and stationary phases can no longer be regarded as independent of the solute concentration in the column.

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author
; ; ; and
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
Centrifugal partition chromatography, Countercurrent chromatography, Nonlinear distribution equilibria, Cannabidiol (CBD), NRTL model
in
Journal of Chromatography A
volume
1757
article number
466099
publisher
Elsevier
external identifiers
  • scopus:105008085255
  • pmid:40554233
ISSN
0021-9673
DOI
10.1016/j.chroma.2025.466099
language
English
LU publication?
yes
id
e219748e-ab07-4e9e-9ac2-321da7742c0b
date added to LUP
2025-11-04 15:32:15
date last changed
2025-11-04 15:33:09
@article{e219748e-ab07-4e9e-9ac2-321da7742c0b,
  abstract     = {{<p>In liquid-liquid chromatography (LLC), components of a mixture are separated due to their different distribution between the phases of a biphasic liquid system composed of two or more solvents. In this work, for the first time, we combine a chromatography model with a liquid-liquid equilibria thermodynamic model to simulate the propagation of the solute and the solvents along the LLC column. The model was demonstrated with the n-hexane/methanol/water/cannabidiol-system, where the first three components are used to prepare the mobile and stationary phase, and cannabidiol (CBD) is the solute. The liquid-liquid equilibria (LLE) were modeled using the NonRandom Two-Liquid (NRTL) model, whose parameters were fitted to the LLE data of the quaternary system measured in this work with an RMSE of 1.0 % between the experimental and predicted LLE data. Additionally, an overflow term was included in the mass balance equations to account for restrictions in the maximum retained stationary phase volume in the LLC column and simulate possible stationary phase transfer through and out of the column. For most simulations, a good agreement between the experimental and predicted elution profiles of pulse injection experiments with different CBD concentrations was obtained, with deviations in the predicted and experimental elution times below 3 min. The presented model, even though experimentally and computationally intensive, is a first step to a more rigorous modeling of LLC and describes the LLC operation where solute distribution between the mobile and stationary phases can no longer be regarded as independent of the solute concentration in the column.</p>}},
  author       = {{Gerigk, Melanie and Peng, Daili and Espinoza, Daniel and Nilsson, Bernt and Minceva, Mirjana}},
  issn         = {{0021-9673}},
  keywords     = {{Centrifugal partition chromatography; Countercurrent chromatography; Nonlinear distribution equilibria, Cannabidiol (CBD); NRTL model}},
  language     = {{eng}},
  publisher    = {{Elsevier}},
  series       = {{Journal of Chromatography A}},
  title        = {{Nonlinear liquid-liquid chromatography : A comprehensive modeling approach}},
  url          = {{http://dx.doi.org/10.1016/j.chroma.2025.466099}},
  doi          = {{10.1016/j.chroma.2025.466099}},
  volume       = {{1757}},
  year         = {{2025}},
}