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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
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) on 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 on a LoC device, a continuous stream of hyperpolarised material can be produced, and mass sensitivities of pmol [[EQUATION]] 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.
NMR spectroscopy, kinetics, Finite element modelling, homogeneous catalysis, hydrogenation, Microfluidics
1439-4235
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
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. (doi:10.1002/cphc.202100135).

Record type: Article

Abstract

We report a spatially resolved kinetic finite element model of parahydrogen‐induced polarisation (PHIP) on 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 on a LoC device, a continuous stream of hyperpolarised material can be produced, and mass sensitivities of pmol [[EQUATION]] 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.

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accepted-manuscript-cpc-kinetics-2021 - Accepted Manuscript
Restricted to Repository staff only until 30 April 2022.
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More information

Accepted/In Press date: 28 April 2021
e-pub ahead of print date: 30 April 2021
Keywords: NMR spectroscopy, kinetics, Finite element modelling, homogeneous catalysis, hydrogenation, Microfluidics

Identifiers

Local EPrints ID: 449241
URI: http://eprints.soton.ac.uk/id/eprint/449241
ISSN: 1439-4235
PURE UUID: 4adb8253-0d73-4b08-a86f-2909dc549969
ORCID for Marcel Utz: ORCID iD orcid.org/0000-0003-2274-9672

Catalogue record

Date deposited: 20 May 2021 16:32
Last modified: 21 May 2021 01:45

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Contributors

Author: Sylwia Joanna Ostrowska
Author: Aabidah Rana
Author: Marcel Utz ORCID iD

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