Although　the　effects　of　polycarboxylate　superplasticizer　(PCE)　on　the　properties　of　cement-based　materials　depend　strongly　on　the　interfacial　connection,　few　studies　have　revealed　the　adsorption　mechanism　at　the　atomic　or　molecular　scale.　In　this　study,　the　conformation,　structure,　dynamics,　and　stability　of　the　interfacial　connection　between　PCE　and　particle　were　studied　by　molecular　dynamics　simulations.　The　results　showed　that　the　adsorption　of　PCE　became　milder　and　continuous　as　the　side　chain　ionizability　increased.　Increasing　the　side　chain　ionizability　dispersed　the　binding　points　and　reduced　the　binding　force　between　PCE　and　the　substrate.　However,　increasing　the　side　chain　ionizability　also　significantly　increased　the　vertical　height　of　the　polymer　and　increased　the　coverage　area,　leading　to　increased　the　penetration　volume.　The　results　of　this　study　provided　basic　insights　for　the　modification　of　PCE　and　a　theoretical　basis　for　improving　the　performances　of　cement-based　materials　at　the　genetic　level.　©　2024　Elsevier　B.V.