Atomistic Molecular Dynamics Simulations of the Tensile Strength Properties of Polymer-Calcite Systems

This research aims to investigate the tensile deformation behaviour of polymer-calcite systems. Classical atomistic molecular dynamics (MD) simulations are employed to model the interaction of polyacrylamide-based polymer additives, including pure polyacrylamide (PAM), hydrolysed polyacrylamide (HPAM), and sulfonated polyacrylamide (SPAM) with a calcite (1 0 4) structure. Uniaxial tensile simulations demonstrate that the interfacial strength of the polymer-calcite system is significantly stronger than the corresponding bulk polymer strength, resulting in a strong polymer adhesion at the calcite surface during deformation. HPAM exhibits high bulk polymer and interfacial strength, presumably due to the presence of the acrylate monomer in ionised form and constitutes an excellent formation-strengthening agent.