Understanding the physical origins of the electrical response of cement-based materials is crucial to enhance the capabilities of non-destructive techniques, especially those based on resistivity or electrochemical measurements deployed in durability assessment and monitoring study of concrete structures. In this article, we show that using the information on the composition-dependent dynamics of ions obtained from molecular dynamics simulations improves the estimates of the electrical conductivity of the pore solutions. The link between ion dynamics and electrical conductivity in aqueous solutions is discussed from the fundamentals of ionic transport at the molecular scale. Also, we quantify the variability of pore solution conductivity. For validation, modeling results are extensively compared to experimental measurements on various cement systems. We show that a dilution effect explains the w / c -dependency of the electrical conductivity of the pore solutions. Also, accounting for the age-dependency of ionic diffusion in the pore solution is crucial to capture the age-dependency of the electrical conductivity of the pore solutions. These results are significant because they allow the prediction of the conductivity for various compositions of interest that may be encountered in cement systems.

中文翻译：

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从分子动力学计算的离子自扩散能否解释水泥基材料中孔隙溶液的电导率？

了解水泥基材料电响应的物理起源对于增强无损技术的能力至关重要，尤其是那些基于电阻率或电化学测量的技术，用于混凝土结构的耐久性评估和监测研究。在本文中，我们表明使用从分子动力学模拟获得的离子组成相关动力学信息可以改进对孔隙溶液电导率的估计。从分子尺度上离子传输的基本原理讨论了水溶液中离子动力学和电导率之间的联系。此外，我们量化了孔隙溶液电导率的可变性。为了验证，建模结果与各种水泥系统的实验测量结果进行了广泛的比较。我们表明稀释效应解释了孔隙溶液电导率的 w/c 依赖性。此外，考虑孔溶液中离子扩散的年龄依赖性对于捕获孔溶液的电导率的年龄依赖性至关重要。这些结果很重要，因为它们可以预测水泥系统中可能遇到的各种感兴趣的组合物的电导率。