Structure, dynamics and transport behavior of migrating corrosion inhibitors on the surface of calcium silicate hydrate: a molecular dynamics study

文献情報

出版日 2020-12-29

DOI 10.1039/D0CP05211F

インパクトファクター 3.676

著者

Ming Sun, Qingrui Yang, Yue Zhang, Pan Wang, Dongshuai Hou, Qingfeng Liu, Jinrui Zhang, Jigang Zhang

原文を見る

要旨

The incorporation of a corrosion inhibitor into a cement-based material can enhance the durability of the reinforced concrete. In this study, molecular dynamics simulation is utilized to study the interfacial structure and dynamic behavior of a solution with three migrating corrosion inhibitors (MCI) functionalized by hydroxyl (–OH), carboxyl (–COO−), and phenyl (–PH) groups in calcium silicate hydrate (CSH) gel pores. The transport rate of inhibitors is greatly dependent on the polarity of the functional group: –PH > –OH > –COO−. The slow migration rate of the inhibitor with –OH and –COO− is attributed to the chemical bond formed between CSH and MCI. The silicate chains near the CSH surface can provide plenty of non-bridging oxygen sites to accept the H-bond from the hydroxyl group in the inhibitor molecule. The surface calcium atom can capture the –COO− by forming an ionic COO–Ca bond. Furthermore, the hydration structure of the inhibitor molecule also influences its transport properties. The inhibitor functionalized by the carboxyl group, associating with the neighboring water molecules, forms ion–water clusters, and the inhibitor molecule and its hydration shell with a long resident time retard the migration rate. Hopefully, this study is able to provide molecules for the development of a migration-type corrosion inhibitor to elongate the service life of cement-based materials.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.