摘要：了解膨润土悬浮液的流变学对于确保工程实践的安全性至关重要。然而，由于传统实验技术的局限性，特别是在评估粘土颗粒之间的微观相互作用及其对流变特性的影响方面，膨润土的流变机制仍不清楚。在本文中，研究了钠基膨润土的流变行为，重点是颗粒间相互作用。进行了平衡分子动力学 （MD） 和非平衡 MD 模拟，以分别了解零剪切和不同剪切速率下钠基膨润土的物理性质。在仿真中确定了两个平行粘土颗粒之间的相互作用，这表明经典的Darjaguin-Landau-Verwey-Overbeek（DLVO）理论低估了小间隔距离的相互作用。钠基膨润土在剪切作用下表现出典型的剪切稀化行为。然而，随着含水量的增加，它开始表现得更像液态水。由Bingham模型确定的膨润土屈服应力与粘土颗粒之间的相互作用压力呈线性关系。除了 MD 模拟外，还使用非平行粘土颗粒之间的分离距离和倾斜角进一步量化了粘土悬浮液的微观结构。根据 MD 结果和量化的粘土结构，开发了一个模型来估计蒙脱石的屈服应力，该模型考虑了各种影响因素，包括电解质浓度、温度和固体分数。最后，通过与计算数据和实验数据的比较，结果证实了所提模型的良好性能。 这些发现为理解土体流变行为和评估膨润土悬浮液的屈服应力提供了重要的见解。
来源：Journal of Rock Mechanics and Geotechnical Engineering, 2025, 17(7), 4657-4671, DOI: 10.1016/j.jrmge.2024.07.003
作者：Siqi Zhanga,b, Daoyuan Tana, Honghu Zhua, Huafu Peic, Bin Shia
单位：a School of Earth Sciences and Engineering, Nanjing University, Nanjing, 210023, China; b Department of Civil and Environmental Engineering, The Hong Kong Polytechnic University, Hong Kong, 999077, China; c School of Civil Engineering, State Key Lab of Coastal and Offshore Engineering, Dalian University of Technology, Dalian, 116026, China
Rheological behaviors of Na-montmorillonite considering particle interactions: A molecular dynamics study
Abstract: Understanding the rheology of bentonite suspensions is crucial for ensuring the safety of engineering practices. However, the rheological mechanisms of bentonite remain unclear due to the limitations of conventional experimental techniques, particularly in assessing the microscopic interactions between clay particles and their impact on rheological properties. In this paper, the rheological behaviors of Na-montmorillonite were studied with a focus on interparticle interactions. Both equilibrium molecular dynamics (MD) and non-equilibrium MD simulations were conducted to understand the physical properties of Na-montmorillonite under zero shear and various shear rates, respectively. The interaction between two parallel clay particles was determined in simulations, indicating that the classical Darjaguin-Landau-Verwey-Overbeek (DLVO) theory underestimates the interactions for a small separation distance. Na-montmorillonite exhibits a typical shear thinning behavior under shearing. However, as water content increases, it begins to behave more like liquid water. The yield stress of montmorillonite, as determined by the Bingham model, was found to be linearly related to the interaction pressures between clay particles. Besides MD simulations, the microstructure of clay suspension was further quantified using the separation distance and incline angle between non-parallel clay particles. Based on MD results and the quantified clay structure, a model was developed to estimate the yield stress of montmorillonite considering various influence factors, including electrolyte concentration, temperature, and solid fraction. Finally, from a comparison with calculated and experimental data, the results confirm the good performance of the proposed model. These findings provide significant insights for understanding the rheological soil behaviors and evaluating the yield stress of bentonite suspensions.
Keywords: Rheological behavior, Yield stress, Molecular dynamics, Particle interactions, Darjaguin-Landau-Verwey-Overbeek (DLVO) theory, Microstructure, Montmorillonite suspension
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