发表机构
Queen’s University; Laboratoire Navier, CNRS, Université Gustave Eiffel, ENPC, Institut Polytechnique de Paris; Nuclear Waste Management Organization（女王大学; 纳维实验室，法国国家科学研究中心，巴黎-香檳高等工程学校，国立路桥学院，巴黎理工学院; 核废物管理组织）
机构由 AI 辅助整理，请以论文原文为准。AI 中文总结
本研究开发了结合莫尔斯相互作用与高斯过程回归修正的表格化粗粒化势，用于钠蒙脱石，准确捕捉水合复杂性和预测压实膨润土的扩散等性质。
AI 中文摘要
压实膨润土中的水力输运受扩散控制，并受钠蒙脱石（Na-MMT）的水合作用和微观结构支配。实验无法解析片晶相互作用如何控制孔隙结构、输运和刚度，而现有的粗粒化模型会平滑水合振荡或需要手动修正。我们开发了一种表格化势，将片晶中心与边缘位点之间的莫尔斯相互作用与基于全原子平均力势训练的高斯过程回归修正相结合。该势能捕捉平均力势剖面中水合诱导的复杂性，包括三水（3-W）水合最小值，并能跨几何构型、层电荷变体和未见构型迁移。将该模型应用于干密度为0.8-1.3 g cm^-3的单分散和多分散Na-MMT组装体，模型捕捉了3-W到1-W的转变、非层间孔隙度的丧失以及孔隙结构、随机游走曲折度、扩散和刚度的演变。预测的扩散与压实钠基膨润土的测量结果一致。
英文摘要
Hydraulic transport in compacted bentonite is diffusion-controlled and governed by the hydration and microstructure of sodium montmorillonite (Na-MMT). Experiments cannot resolve how platelet interactions govern pore structure, transport and stiffness, while existing coarse-grained models smooth hydration oscillations or require manual corrections. We develop a tabulated potential combining Morse interactions between platelet centre and edge sites with a Gaussian process regression correction trained on all-atom potentials of mean force. It captures the hydration-induced complexity of the potential-of-mean-force profiles, including the three-water (3-W) hydration minimum and transfers across geometries, layer-charge variants and unseen configurations. Applied to monodisperse and polydisperse Na-MMT assemblies at dry densities of 0.8-1.3 g cm^-3, the model captures the 3-W to 1-W transition, loss of non-interlayer porosity and evolution of pore structure, random-walk tortuosity, diffusion and stiffness. Predicted diffusion agrees with compacted Na-bentonite measurements.
Comments58 pages, 8 figures
