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  1. This study explores the tensile behavior and dynamical heterogeneity of sodium montmorillonite under extreme conditions using molecular dynamics simulations, providing insights to advance the development of clay minerals for engineering applications.

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    Free, publicly-accessible full text available October 10, 2024
  2. Abstract

    Efficient and accurate modeling of the coupled thermal‐hydraulic‐mechanical‐chemical (THMC) processes in various rock formations is indispensable for designing energy geo‐structures such as underground repositories for high‐level nuclear wastes. This work focuses on developing and verifying an implicit finite element solver for generic coupled THMC problems in geological settings. Starting from the mass, momentum, and energy balance laws, a specialized set of governing equations and a thermoporoelastic constitutive model is derived. This system is then solved by an implicit finite element (FE) scheme. Specifically, the residuals and the Jacobians are scripted in a user‐defined element (UEL) subroutine which is then combined with the general‐purpose FE software Abaqus Standard to solve initial‐boundary value problems. Considering the complexity of the system, the UEL development follows a stepwise manner by first solving the coupled hydraulic‐mechanical (HM) and thermal‐hydraulic‐mechanical (THM) equations before moving on to the full THMC problem. Each implementation step consists of at least one verification test by comparing computed results with closed‐form analytical solutions to ensure that the various coupling effects are correctly realized. To demonstrate the robustness of the algorithm and to validate the UEL, a three‐dimensional case study is performed with reference to the in‐situ heating test of ATLAS at Belgium in 1980s. A hypothetical radionuclide leakage event is then simulated by activating the chemical‐concentration degree of freedom and prescribing a constant high concentration at the heater's surface. The model predicts a limited contaminated regime after six years considering both diffusion and advection effects on species transport.

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  3. Abstract

    The susceptibility of a granular soil to suffusion is strongly dependent on its grain size distribution (GSD) and the mechanical and hydraulic conditions it is subjected to. This study investigates the onset of suffusion considering the effect of confining pressure and stress anisotropy using a fully resolved computational fluid dynamics and discrete element method (CFD–DEM). Three benchmarks, including the sedimentations of single and two adjacent spheres and the classic one‐dimensional (1D) consolidation are performed to demonstrate the capability of this method for high‐fidelity particle‐fluid simulations. A modified hydraulic criterion for the onset of suffusion considering stress anisotropy is presented. The microstructural changes of soil specimens before and during global suffusion are inspected, with emphasis on the evolutions of particle kinetic energy and displacements, force chain networks, and stress anisotropy. We found that the critical hydraulic gradient is negatively correlated with the confining pressure and the degree of stress anisotropy. Fine particles in the soil matrix are locally detached at small hydraulic gradients before the apparent global suffusion, as manifested by the variation of particle kinetic energy and coordination numbers. The roles of different contact types on force transmission and stress anisotropy in eroded specimens are also examined.

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  4. Abstract

    Metal‐containing polymer networks are ubiquitous in biological systems, and their unique structures enable a variety of fascinating biological behaviors. Cuticle of mussel byssal threads, containing Fe‐catecholate complexes, shows remarkably high hardness, high extensibility, and self‐healing capability. Understanding strengthening and self‐healing mechanisms is essential for elucidating animal behaviors and rationally designing mussel‐inspired materials. Here, direct evidence of Fe3+and Fe2+gradient distribution across the cuticle thickness is demonstrated, which shows more Fe2+inside the inner cuticle, to support the hypothesis that the cuticle is a functionally graded material with high stiffness, extensibility, and self‐healing capacity. The mechanical tests of the mussel threads show that both strength and extensibility of the threads decrease with increasing oxygen contents, but this property degradation can be restored upon removing the oxygen. The first‐principles calculations explain the change in iron coordination, which plays a key role in strengthening, degradation, and self‐healing of the polymer networks. The oxygen absorbs on metal ions, weakening the iron‐catecholate bonds in the cuticle and collagen core, but this process can be reversed by sea water. These findings can have important implications in the design of next‐generation bioinspired robust, highly extensible materials, and catalysis.

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