Open AccessEffect of different macromonomer molecular size in polycaroxylate superplasticizer by molecular dynamics simulation
Author(s) -
Po-Hsiang Chuang,
Shaomin Zhang,
Yu Ke,
Yuanqiang Guo
Publication year - 2020
Publication title -
iop conference series. materials science and engineering
Language(s) - English
Resource type - Journals
eISSN - 1757-899X
pISSN - 1757-8981
DOI - 10.1088/1757-899x/738/1/012033
Subject(s) - macromonomer , superplasticizer , molecular dynamics , molecule , intermolecular force , materials science , chemical physics , chemical engineering , computational chemistry , chemistry , polymer , copolymer , cement , organic chemistry , composite material , engineering
Molecular dynamics simulations were carried out to investigate the solution conformation of polycarboxylate superplasticizer (PCE) with different macromonomer molecular size. Simulation results showed that the larger size of macromonomer in the PCE make the molecules have greater intermolecular interactions. The probability of water molecules around the PCE molecules affected the water distribution in the systems. These results indicated that there were more water molecules around the main chain of PCE, while the macromonomer in PCE was larger. Knowledge of the interaction relationship between water molecules and PCE using molecular dynamics simulation opens the way for understanding the mechanism of superplasticizer in cement systems.