Abstract The truncated octahedron cellular assemblies are used to represent the clay materials which align with experimentally characterised microstructures. The cellular assembly is divided into two interacting graphs: one is the mechanical graph which is developed to describe the deformation behaviour of the material, and the other is physical/chemical graph which is developed to demonstrate the reactive transport in the material. This setting is realistic especially when the mechanically-driven cracking has an impact on the transport pathways. Both graphs can represent the anisotropy and heterogeneity of the materials. The model performance is demonstrated using experimental data on the diffusion of species through Opalinus clay (OPA) – a complex process that involves elastic response, diffusion and anionic exclusion. The accuracy of the model is validated by the simulating the confining pressure and reactions dependency of different species transport through OPA. The model improves the understanding of the microstructure influence on the macroscopic transport properties of porous materials. The developed model can be applied to a variety of scientific and engineering problems, such as hydraulic cracking of gas-bearing shale, radioactive nuclear waste geo-disposal, contaminated soil remediation and geological carbon storage.

中文翻译：

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粘土材料水化学力学性能的离散建模

摘要 截断的八面体蜂窝组件用于表示与实验表征的微观结构一致的粘土材料。细胞组装分为两个相互作用的图：一个是用于描述材料变形行为的力学图，另一个是用于演示材料中反应输运的物理/化学图。这种设置是现实的，尤其是当机械驱动的裂纹对传输路径有影响时。两个图都可以表示材料的各向异性和异质性。模型性能是使用关于物种通过 Opalinus 粘土 (OPA) 扩散的实验数据来证明的，这是一个涉及弹性响应、扩散和阴离子排斥的复杂过程。通过模拟不同物种通过 OPA 传输的围压和反应依赖性，验证了模型的准确性。该模型提高了对微观结构对多孔材料宏观传输特性影响的理解。开发的模型可应用于多种科学和工程问题，如含气页岩水力裂解、放射性核废料地质处置、污染土壤修复和地质碳储存。