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首页> 美国卫生研究院文献>International Journal of Molecular Sciences >A Multi-Scale Study of Water Dynamics under Confinement Exploiting Numerical Simulations in Relation to NMR Relaxometry PGSE and NMR Micro-Imaging Experiments: An Application to the Clay/Water Interface
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A Multi-Scale Study of Water Dynamics under Confinement Exploiting Numerical Simulations in Relation to NMR Relaxometry PGSE and NMR Micro-Imaging Experiments: An Application to the Clay/Water Interface

机译：封闭条件下水动力学的多尺度研究利用与NMR弛豫PGSE和NMR微成像实验相关的数值模拟：在粘土/水界面中的应用

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摘要

Water mobility within the porous network of dense clay sediments was investigated over a broad dynamical range by using H nuclear magnetic resonance spectroscopy. Multi-quanta H NMR spectroscopy and relaxation measurements were first performed to identify the contributions of the various relaxation mechanisms monitoring the time evolution of the nuclear magnetisation of the confined heavy water. Secondly, multi-quanta spin-locking NMR relaxation measurements were then performed over a broad frequency domain, probing the mobility of the confined water molecules on a time-scale varying between microseconds and milliseconds. Thirdly, H NMR pulsed-gradient spin-echo attenuation experiments were performed to quantify water mobility on a time-scale limited by the NMR transverse relaxation time of the confined NMR probe, typically a few milliseconds. Fourthly, the long living quantum state of the magnetisation of quadrupolar nuclei was exploited to probe a two-time correlation function at a time-scale reaching one second. Finally, magnetic resonance imaging measurements allow probing the same dynamical process on time-scales varying between seconds and several hours. In that context, multi-scale modelling is required to interpret these NMR measurements and extract information on the influences of the structural properties of the porous network on the apparent mobility of the diffusing water molecules. That dual experimental and numerical approach appears generalizable to a large variety of porous networks, including zeolites, micelles and synthetic or biological membranes.
机译：通过使用H核磁共振波谱研究了致密粘土沉积物多孔网络中的水迁移率，并在较宽的动力学范围内进行了研究。首先进行多量子H NMR光谱学和弛豫测量，以确定监测弛豫重水核磁化时间演变的各种弛豫机制的贡献。其次，然后在宽频域上执行多量子自旋NMR弛豫测量，在微秒和毫秒之间变化的时间尺度上探测受限水分子的迁移率。第三，进行H NMR脉冲梯度自旋回波衰减实验，以在受限于NMR探针的NMR横向弛豫时间（通常为几毫秒）限制的时间范围内量化水的迁移率。第四，利用四极核的磁化的长寿命量子态在达到一秒的时标上探测了两次相关函数。最后，磁共振成像测量允许在几秒至几小时不等的时间尺度上探测相同的动力学过程。在这种情况下，需要多尺度建模来解释这些NMR测量结果并提取有关多孔网络的结构特性对扩散水分子的表观迁移率的影响的信息。这种双重实验和数值方法似乎可以推广到各种各样的多孔网络，包括沸石，胶束和合成或生物膜。

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