Relying on their advantages of high water reducing rate, low dosage, and strong molecular structure design ability, polycarboxylate superplasticizers (PCEs) have become the most widely used admixture in the field of concrete admixtures. Adsorption of PCEs onto the surfaces of cement particles is the prerequisite for the dispersing performance of PCE molecules. Therefore, the influences of PCE molecules with different structures on the dispersion properties of cement slurry can be understood by revealing the adsorption process of PCE and the conformation characteristics of PCE after adsorption.It should be noted that both the adsorption process and the conformation of the adsorbed PCE involve interfacial interactions between the organic and inorganic phases, which is the dominant factor determining the overall properties of the material. Recently, molecular dynamics (MD) simulations have been applied to the PCEs to elucidate its working mechanism. However, the molecular size of these model PCEs was much smaller than those typically used for industrial applications in order to reduce computation cost. Furthermore, only pure water was used, or only Na+, Ca2+ and Cl? were additionally added to mimic a cement pore solution. The above methods make the results unable to accurately reflect the adsorption mechanism of PCE. Therefore, to better understand and effectively control the performance of PCE, more in-depth studies at the atomic and molecular scales are needed. Our research team innovatively used MD simulations in which the molecular size of the model PCE is consistent with that of PCE commonly used for industrial applications and simulates cement pore solutions. In addition, the adsorption mechanism of sulfonation modification of PCE was studied by combining the structure, dynamics and stability of interfacial connections.