School of Chemistry, University of Southampton, Southampton, UK.
Chemphyschem. 2021 Oct 5;22(19):2004-2013. doi: 10.1002/cphc.202100135. Epub 2021 Aug 31.
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 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.
我们报告了一种在微流控芯片中进行 Para 氢诱导极化（PHIP）的空间分辨动力学有限元模型，该模型使用片上和片外 NMR 数据进行了校准。NMR 光谱学作为微流控芯片（LoC）设备的读出技术具有很大的潜力，但通常受到灵敏度的限制。通过将 PHIP 与 LoC 设备集成，可以连续产生超极化材料，并且已经实现了 的质量灵敏度。然而，到目前为止，产率和极化水平还相当低，仍有待优化。为此，已经开发了反应的动力学模型，并使用宏观动力学测量对其速率常数进行了校准。然后，将动力学模型与微流控芯片的有限元模型耦合。该模型预测了反应中涉及的物种的浓度作为流速和器件中位置的函数。结果与已发表的实验数据定量一致。
