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cond-mat.mtrl-sci2026
A Gaussian process coarse-grained potential for Na-montmorillonite
Yalda Pedram, Yaoting Zhang, Laurent Brochard +2
Hydraulic transport in compacted bentonite is diffusion-controlled and governed by the hydration and microstructure of sodium montmorillonite (Na-MMT). Experiments cannot resolve h…
cond-mat.mtrl-sci2023
Investigating the effect of Cu sorption in montmorillonite using density functional theory and molecular dynamics simulations
Yalda Pedram, Yaoting Zhang, Scott Briggs +4
Montmorillonite (MMT) is the main mineral component of bentonite, which is currently proposed as a sealing material in deep geological repositories (DGRs) for used nuclear fuel. In…