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Molecular mechanistic origin of nanoscale contact, friction, and scratch in complex particulate systems.

Nanoscale contact mechanisms, such as friction, scratch, and wear, have a profound impact on physics of technologically important particulate systems. Determining the key underlying interparticle interactions that govern the properties of the particulate systems has been long an engineering challenge. Here, we focus on particulate calcium-silicate-hydrate (C-S-H) as a model system and use atomistic simulations to decode the interplay between crystallographic directions, structural defects, and atomic species on normal and frictional forces. By exhibiting high material inhomogeneity and low structural symmetry, C-S-H provides an excellent system to explore various contact-induced nanoscale deformation mechanisms in complex particulate systems. Our findings provide a deep fundamental understanding of the role of inherent material features, such as van der Waals versus Coulombic interactions and the role of atomic species, in controlling the nanoscale normal contact, friction, and scratch mechanisms, thereby providing de novo insight and strategies for intelligent modulation of the physics of the particulate systems. This work is the first report on atomic-scale investigation of the contact-induced nanoscale mechanisms in structurally complex C-S-H materials and can potentially open new opportunities for knowledge-based engineering of several other particulate systems such as ceramics, sands, and powders and self-assembly of colloidal systems in general.