Influence of Pore Size and Fatigue Loading on NaCl Transport Properties in C-S-H Nanopores: A Molecular Dynamics Simulation

Abstract

The transport properties of chloride ions in cement-based materials are one of the major deterioration mechanisms for reinforced concrete (RC) structures. This paper investigates the influence of pore size and fatigue loading on the transport properties of NaCl in C-S-H nanopores using molecular dynamics (MD) simulations. Molecular models of C-S-H, NaCl solution, and C-S-H nanopores with different pore diameters are established on a microscopic scale. The distribution of the chloride ion diffusion rate and the diffusion coefficient of each particle are obtained by statistically calculating the variation of atomic displacement with time. The results indicate that the chloride ion diffusion rate perpendicular to C-S-H nanopores under fatigue loading is 4 times faster than that without fatigue loading. Moreover, the diffusion coefficient of water molecules and chloride ions in C-S-H nanopores increases under fatigue loading compared with those without fatigue loading. The diffusion coefficient of water molecules in C-S-H nanopores with a pore size of 3 nm obtained from the MD simulation is 1.794 × 10−9 m2/s, which is slightly lower than that obtained from the experiment.

Molecular insights into structural and dynamic properties of water molecules in calcium silicate hydrate nanopores: The roles of pore size and temperature

“…Additionally, water molecules near C-S-H surface experience stronger attraction from C-S-H, resulting in smaller diffusion coefficients (Hou et al, 2015). Moreover, it was also found that water molecules in the C-S-H nanopores with larger width exhibit larger diffusion coefficients (Cao et al, 2020). However, systematic studies on the influence of pore size on water molecule properties within C-S-H nanopores are still lacking.…”