Conformational properties of polycarboxylate superplasticizers in solution and at liquid/solid interfaces explored by all-atom molecular dynamics simulations

Computational simulations have become a powerful tool to investigate the conformational properties of polycarboxylate superplasticizers in solution and at liquid-solid interfaces. Those properties are difficult to measure experimentally. Our group has recently carried out some studies on conformation using the all-atom model to explore the effects of counter-ion species and concentration, solution pH, content of methyl groups, and hydrophobic modifications on polymer properties. Such studies were driven by the experimental work carried out in our group during the course of product development, and have in return provided useful information for an improved understanding of experimental phenomena. In this work, we discuss the conformation properties of superplasticizers performed by all-atom molecular dynamics simulations and the correlation of the microscopic conformation with the experimental phenomena.