3 papers
cond-mat.mtrl-sci2026
Reactivity-Informed Machine Learning for Performance Prediction and Design Space Exploration of Alkali-Activated Slag
Qiyao He, Zhanzhao Li, Kai Gong
Establishing quantitative relationships among mix design, raw material properties, curing conditions, and performance remains a long-standing challenge in cementitious materials, p…
physics.chem-ph2026
Gel-Chemistry-Dependent Heavy-Metal Ion Transport and Immobilization in Cementitious Nanopores: A Molecular Dynamics Study
Weiqiang Chen, Qiyao He, Kai Gong
Cementitious materials are widely used for hazardous-waste encapsulation, yet the molecular mechanisms governing heavy-metal ion retention across different gel chemistries remain i…
physics.chem-ph2025
Insights into Ionic Diffusion in C-S-H Gel Pore from Molecular Dynamics Simulations: Spatial Distributions, Energy Barriers, and Structural Descriptor
Weiqiang Chen, Kai Gong
Understanding transport behavior in nanoconfined environments is critical to many natural and engineering systems, including cementitious materials, yet its molecular-level mechani…