Spatially resolved Kinetic Model of Parahydrogen Induced Polarisation (PHIP) in a microfluidic chip
Spatially resolved Kinetic Model of Parahydrogen Induced Polarisation (PHIP) in a microfluidic chip
We report a spatially resolved kinetic finite element model of parahydrogen-induced polarisation (PHIP) in a microfluidic chip that was calibrated using on-chip and off-chip NMR data. NMR spectroscopy has great potential as a read-out technique for lab-on-a-chip (LoC) devices, but is often limited by sensitivity. By integrating PHIP with a LoC device, a continuous stream of hyperpolarised material can be produced, and mass sensitivities of (Formula presented.) have been achieved. However, the yield and polarisation levels have so far been quite low, and can still be optimised. To facilitate this, a kinetic model of the reaction has been developed, and its rate constants have been calibrated using macroscopic kinetic measurements. The kinetic model was then coupled with a finite element model of the microfluidic chip. The model predicts the concentration of species involved in the reaction as a function of flow rate and position in the device. The results are in quantitative agreement with published experimental data.
Finite element modelling, Microfluidics, NMR spectroscopy, homogeneous catalysis, hydrogenation, kinetics
2004-2013
Ostrowska, Sylwia Joanna
868bcd37-9c33-4b12-983c-3d2d2909b94a
Rana, Aabidah
31afe75a-6810-428e-8290-5d6f3ea101c4
Utz, Marcel
c84ed64c-9e89-4051-af39-d401e423891b
5 October 2021
Ostrowska, Sylwia Joanna
868bcd37-9c33-4b12-983c-3d2d2909b94a
Rana, Aabidah
31afe75a-6810-428e-8290-5d6f3ea101c4
Utz, Marcel
c84ed64c-9e89-4051-af39-d401e423891b
Ostrowska, Sylwia Joanna, Rana, Aabidah and Utz, Marcel
(2021)
Spatially resolved Kinetic Model of Parahydrogen Induced Polarisation (PHIP) in a microfluidic chip.
ChemPhysChem, 22 (19), .
(doi:10.1002/cphc.202100135).
Abstract
We report a spatially resolved kinetic finite element model of parahydrogen-induced polarisation (PHIP) in a microfluidic chip that was calibrated using on-chip and off-chip NMR data. NMR spectroscopy has great potential as a read-out technique for lab-on-a-chip (LoC) devices, but is often limited by sensitivity. By integrating PHIP with a LoC device, a continuous stream of hyperpolarised material can be produced, and mass sensitivities of (Formula presented.) have been achieved. However, the yield and polarisation levels have so far been quite low, and can still be optimised. To facilitate this, a kinetic model of the reaction has been developed, and its rate constants have been calibrated using macroscopic kinetic measurements. The kinetic model was then coupled with a finite element model of the microfluidic chip. The model predicts the concentration of species involved in the reaction as a function of flow rate and position in the device. The results are in quantitative agreement with published experimental data.
Text
accepted-manuscript-cpc-kinetics-2021
- Accepted Manuscript
More information
Accepted/In Press date: 28 April 2021
e-pub ahead of print date: 30 April 2021
Published date: 5 October 2021
Additional Information:
Funding Information:
This project was supported by an iCASE grant to SJO from EPSRC, co‐funded by Bruker UK Ltd. The authors thank Dr Christian Bengs for help with Mathematica programming; Dr Johannes Colell and Dr Laurynas Dagys for insightful discussions and help with hardware.
Publisher Copyright:
© 2021 The Authors. ChemPhysChem published by Wiley-VCH GmbH
Keywords:
Finite element modelling, Microfluidics, NMR spectroscopy, homogeneous catalysis, hydrogenation, kinetics
Identifiers
Local EPrints ID: 449241
URI: http://eprints.soton.ac.uk/id/eprint/449241
ISSN: 1439-4235
PURE UUID: 4adb8253-0d73-4b08-a86f-2909dc549969
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Date deposited: 20 May 2021 16:32
Last modified: 17 Mar 2024 06:34
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Author:
Sylwia Joanna Ostrowska
Author:
Aabidah Rana
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