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Structural disorder and anomalous diffusion in random packing of spheres

机译:球体无规则堆积中的结构紊乱和异常扩散

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摘要

Nowadays Nuclear Magnetic Resonance diffusion (dNMR) measurements of water molecules in heterogeneous systems have broad applications in material science, biophysics and medicine. Up to now, microstructural rearrangement in media has been experimentally investigated by studying the diffusion coefficient (D(t)) behavior in the tortuosity limit. However, this method is not able to describe structural disorder and transitions in complex systems. Here we show that, according to the continuous time random walk framework, the dNMR measurable parameter α, quantifying the anomalous regime of D(t), provides a quantitative characterization of structural disorder and structural transition in heterogeneous systems. To demonstrate this, we compare α measurements obtained in random packed monodisperse micro-spheres with Molecular Dynamics simulations of disordered porous media and 3D Monte Carlo simulation of particles diffusion in these kind of systems. Experimental results agree well with simulations that correlate the most used parameters and functions characterizing the disorder in porous media.
机译:如今,异质系统中水分子的核磁共振扩散(dNMR)测量在材料科学,生物物理学和医学中具有广泛的应用。到目前为止,通过研究曲折极限中的扩散系数(D(t))行为,已通过实验研究了介质中的微结构重排。但是,此方法无法描述复杂系统中的结构紊乱和过渡。在这里,我们表明,根据连续时间随机游动框架,dNMR可测量参数α量化了D(t)的异常态,提供了异构系统中结构无序和结构转变的定量表征。为了证明这一点,我们将无规填充单分散微球中的α测量值与无序多孔介质的分子动力学模拟和此类系统中粒子扩散的3D蒙特卡洛模拟进行了比较。实验结果与模拟相吻合,该模拟将最常用的参数和表征多孔介质失调的功能关联起来。

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