Advances in Molecular Dynamics-Based Characterization of Water and Ion Adsorption and Transport in C-S-H Gels.

Cementitious material durability is affected by the transport and adsorption of water molecules and ions in the nanopore channels of cement hydration products. Hydrated calcium silicate (C-S-H) accounts for about 70% of the hydration product. It determines the mechanical properties of cementitious materials and their internal transport properties. The molecular dynamics method provides a complementary understanding of experimental and theoretical results. It can further reveal water molecules and ions' adsorption and transport mechanisms in C-S-H gel pores. This review article provides an overview of the current state of research on the structure of C-S-H gels and the adsorption and transport properties of water molecules and ions within C-S-H gels, as studied through molecular dynamics simulations. This paper summarizes the results of the molecular dynamics-based adsorption transport properties of water molecules and ions in C-S-H gels. The deficiencies in the current study were analyzed, and the fundamental problems to be solved and further research directions were clarified to provide scientific references for revealing the structural properties of C-S-H gels using molecular dynamics.