Nanoscale shear cohesion between cement hydrates: The role of water diffusivity under structural and electrostatic confinement

[EN] The calcium silicate hydrate (C-S-H) controls most of the final properties of the cement paste, including its mechanical performance. It is agreed that the nanometer-sized building blocks that compose the C-S-H are the origin of the mechanical properties. In this work, we employ atomistic simulations to investigate the relaxation process of C-S-H nanoparticles subjected to shear stress. In particular, we study the stress relaxation by rearrangement of these nanoparticles via sliding adjacent C-S-H layers separated by a variable interfacial distance. The simulations show that the shear strength has its maximum at the bulk interlayer space, called perfect contact interface, and decreases sharply to low values for very short interfacial distances, coinciding with the transition from 2 to 3 water layers and beginning of the water flow. The evolution of the shear strength as a function of the temperature and ionic confinement confirms that the water diffusion controls the shear strength.We gratefully acknowledge the financial support by "Departamento de Educacion, Politica Linguistica y Cultura del Gobierno Vasco" (IT912-16, IT1639-22). E.D.-R. acknowledges the postdoctoral fellowship from "Programa Posdoctoral de Perfeccionamiento de Personal Investigador Doctor" of the Basque Government. The authors thank for technical and human support provided by i2basque and SGIker (UPV/EHU/ERDF, EU), for the allocation of computational resources provided by the Scientific Computing Service