Microstructure-based modeling of water diffusivity in cement paste

In view of the crucial influence of water diffusion in cement paste on durability, it is necessary to predict the water diffusivity of cement-based materials. The main purpose of this paper is to present a computational approach to predict the water diffusivity in cement paste. A computer-based cement hydration model HYMOSTRUC3D is used to generate the 3D microstructure of cement paste. The simulated pore structure is compared with the experiments. Based on the generated microstructure, finite element method (FEM) is applied to simulate the diffusion process of tritiated water through the saturated cement paste. In the FE simulation, cement paste is modeled as a three-phase composite material, consisting of capillary pores, un-hydrated cement and hydration products. Un-hydrated cement is considered non-diffusible. The contribution of capillary pore phase and hydrating products phase to the diffusivity of tritiated water in cement paste are taken into account. Finally, the diffusivity modeling is applied for series of hardened cement paste with variations on water-to-cement (w/c) ratio and curing age. The simulations are validated with experimental data obtained from literature. The comparison between simulation and experiments indicate that the simulated and experimental data are of the same order of magnitude. Furthermore, the tendency of simulated relationship (diffusivity vs. w/c ratio, diffusivity vs. curing age) shows a good fit to the experiments.

Research highlights
► We present a computational approach to predict the water diffusivity in cement paste.
► Cement paste derived from HYMOSTRUC3D is modeled as a three-phase composite material.
► We simulate the diffusion process of tritiated water by means of FEM.
► Simulated results show a good fit to the experimental data obtained from literature.