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

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

Department of Chemical and Materials Engineering

State Key Laboratory of High Performance Civil Engineering Materials
Southeast University
Jiangsu Sobute New Materials Co., Ltd.

Research output: Contribution to conference › Paper › peer-review

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 language	English
Pages	319-331
Number of pages	13
Publication status	Published - Jan 1 2018
Event	12th International Conference on Superplasticizers and other Chemical Admixtures in Concrete, ICSP 2018 - Beijing, China Duration: Oct 28 2018 → Oct 31 2018

Conference

Conference	12th International Conference on Superplasticizers and other Chemical Admixtures in Concrete, ICSP 2018
Country/Territory	China
City	Beijing
Period	10/28/18 → 10/31/18

Funding

The authors wish to express their gratitude and sincere appreciation to the National Key Research and Development Program of China (2017YFB0310100) and the State Key Laboratory of High Performance Civil Engineering Materials (No.2014CEM001). We are grateful to the High Performance Computing Center of Nanjing University for doing the numerical calculations in this paper on its IBM blade cluster system.

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

SDG 3 Good Health and Well-being
SDG 4 Quality Education
SDG 6 Clean Water and Sanitation
SDG 7 Affordable and Clean Energy
SDG 9 Industry, Innovation, and Infrastructure
SDG 12 Responsible Consumption and Production
SDG 13 Climate Action

Keywords

Conformation
Interface
Molecular dynamics simulations
Polycarboxylate superplasticizers
Solution

ASJC Scopus subject areas

Civil and Structural Engineering
Building and Construction
General Materials Science

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.

Conformational properties of polycarboxylate superplasticizers in solution and at liquid/solid interfaces explored by all-atom molecular dynamics simulations. / Zhao, Hongxia; Wang, Yanwei; Yang, Yong et al.
2018. 319-331 Paper presented at 12th International Conference on Superplasticizers and other Chemical Admixtures in Concrete, ICSP 2018, Beijing, China.

Research output: Contribution to conference › Paper › peer-review

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', Paper presented at 12th International Conference on Superplasticizers and other Chemical Admixtures in Concrete, ICSP 2018, Beijing, China, 10/28/18 - 10/31/18 pp. 319-331.

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

Abstract

Conference

Funding

UN SDGs

Keywords

ASJC Scopus subject areas

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Cite this