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

Hongxia Zhao, Yanwei Wang, Yong Yang, Xin Shu, Jiaping Liu, Qianping Ran

Research output: Contribution to conferencePaper

Abstract

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.

Original languageEnglish
Pages319-331
Number of pages13
Publication statusPublished - Jan 1 2018
Event12th International Conference on Superplasticizers and other Chemical Admixtures in Concrete, ICSP 2018 - Beijing, China
Duration: Oct 28 2018Oct 31 2018

Conference

Conference12th International Conference on Superplasticizers and other Chemical Admixtures in Concrete, ICSP 2018
CountryChina
CityBeijing
Period10/28/1810/31/18

    Fingerprint

Keywords

  • Conformation
  • Interface
  • Molecular dynamics simulations
  • Polycarboxylate superplasticizers
  • Solution

ASJC Scopus subject areas

  • Civil and Structural Engineering
  • Building and Construction
  • Materials Science(all)

Cite this

Zhao, H., Wang, Y., Yang, Y., Shu, X., Liu, J., & Ran, Q. (2018). Conformational properties of polycarboxylate superplasticizers in solution and at liquid/solid interfaces explored by all-atom molecular dynamics simulations. 319-331. Paper presented at 12th International Conference on Superplasticizers and other Chemical Admixtures in Concrete, ICSP 2018, Beijing, China.