Explores Molecular Dynamics simulations for studying cement materials and diffusion processes, covering algorithms, force fields, data analysis, and recommended resources.
Discusses the modelling of chloride ingress in cementitious materials, covering reactive transport, single and multi-species transport, electroneutrality, and numerical challenges.
Explores carbonation modelling in cementitious materials, covering gas diffusion, water transport, thermodynamic equilibrium, and microstructure effects.
Explores the effects of carbonation and microstructure in cementitious materials, including competition of mechanisms, change in porosity, and diffusion processes.