Molecular dynamics simulations were carried out to study the conformations of polycarboxylate ether (PCE) superplasticizers with different side chain lengths in aqueous solution. For four types of PCE molecules-PCE1, PCE2, PCE3, and PCE4-the steric hindrance between the PCE molecules increased with increasing side chain length. The side chain length not only affects water mobility but also affects the distribution of water molecules in the system. Simulation results indicate that water molecules were trapped by the PCE molecules, reducing the diffusion properties. PCE molecules with long side chains have more water molecules probability around the main chain and fewer water molecules probability near the side chain. Microscopic-level knowledge of the interaction between superplasticizer and water molecules facilitates understanding of the performance of superplasticizers in cement systems.
Keywords: molecular dynamics simulation; polycarboxylate superplasticizer; side chain effect; solution conformation.