Effect of hydrophobic groups on the adsorption conformation of modified polycarboxylate superplasticizer investigated by molecular dynamics simulation

• Published in: Applied surface science Vol. 407; pp. 8 - 15
• Main Authors: Zhao, Hongxia, Wang, Yanwei, Yang, Yong, Shu, Xin, Yan, Han, Ran, Qianping
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 15.06.2017
• Subjects: Adsorption; Conformation; Hydrophobic groups; Molecular dynamics simulations; Polycarboxylate ether; Molecular dynamics simulations; Polycarboxylate ether; Hydrophobic groups; Adsorption; Conformation

[Display omitted] •Adsorption conformation of comb-like PCE was studied by all-atom MD simulations.•A comparison is made between vacuum-based and solution-based simulations.•Effects of hydrophobic modifications on adsorption properties are elucidated. All-atom molecular dynamics (MD) simulations wer...