The Optimal Design on the Molecular Structure of a Fluid Transport Inhibitor Applied to Reinforced Concrete Structures

Dongshuai Hou; Lanjuan Gao; Pan Wang; Yang Zhou; Jingshun Cai; Wei Zhang; Jun Zhang

doi:10.1021/acsomega.1c04100

The Optimal Design on the Molecular Structure of a Fluid Transport Inhibitor Applied to Reinforced Concrete Structures

ACS Omega. 2021 Oct 27;6(44):29692-29702. doi: 10.1021/acsomega.1c04100. eCollection 2021 Nov 9.

Authors

Dongshuai Hou¹, Lanjuan Gao¹, Pan Wang¹, Yang Zhou², Jingshun Cai³, Wei Zhang¹, Jun Zhang¹

Affiliations

¹ Department of Civil Engineering, Qingdao University of Technology, Qingdao, Shandong 266033, China.
² School of Materials Science and Engineering, Southeast University, Nanjing, Jiangsu 211189, China.
³ State Key Laboratory of High Performance Civil Engineering Materials, Jiangsu Research Institute of Building Science Co., Nanjing, Jiangsu 211103, China.

Abstract

Inhibiting the penetration of water molecules and aggressive ions is of considerable significance in improving the durability of reinforced concrete structures. In this work, molecular dynamics(MD) is employed to design a high-efficiency organic fluid transport inhibitor. MD results indicate that there is mutual complementation between the hydrophilic and hydrophobic functional groups in the chemical structure of this polymer. One end with the carboxyl groups can stably adsorb on the surface of the cementitious matrix due to the strong attraction from calcium ions. Simultaneously, the rest of the hydrophobic part of the polymer can stand up to maximize the repelling effect on the penetration of fluids. Furthermore, for high cost-effectiveness performance, the minimum number and the optimum position of the carboxyl groups of one polymer inhibitor have been determined. As the molecular structure contains two hydrophilic groups, only if located at the same end, the polymer chain can display the most preferable adsorption morphology.