On the use of molecular dynamics to compute the dielectric permittivity of C-S-H

Multiscale modeling of the dielectric response of cement-based materials requires the intrinsic permittivity of the constituent phases, particularly calcium silicate hydrates (C-S-H), which is the major hydrated phase in concrete. In this study, a multiscale approach is adopted using molecular dynamics simulations to estimate the frequency-dependent dielectric response of water confined in C-S-H at the molecular scale. Various pore sizes associated with interlayer and gel pores are considered. The molecular-scale findings are then used in a homogenization model to estimate the dielectric permittivity of C-S-H gel, providing valuable input, which will be used to estimate the dielectric permittivity of cement pastes.