Adsorption Activity and Molecular Dynamics Study on Anti-corrosion Mechanism of Q235 Steel

Weiwei Zhang; Huijing Li; Yanchao Wu; Qi Luo; Huanhuan Liu; Lin Niu

doi:10.1007/s40242-018-7349-1

Adsorption Activity and Molecular Dynamics Study on Anti-corrosion Mechanism of Q235 Steel

Weiwei Zhang
, Huijing Li^*
, Yanchao Wu
, Qi Luo
, Huanhuan Liu
, Lin Niu

^*Corresponding author for this work

School of Marine Science and Technology, Harbin Institute of Technology Weihai
Shandong University

Research output: Contribution to journal › Article › peer-review

27 Scopus citations

Abstract

The correlation between inhibition efficiency and molecular structures of the inhibitor during hydrochloric acid corrosion of Q235 steel was studied by quantum chemical calculations and molecular dynamics(MD) simulation. The proton affinity(PA) calculations demonstrated that 2-(quinolin-2-yl)quinazolin-4(3H)-one inhibitor has the tendency to be protonated in hydrochloric acid, which was in good agreement with experimental observations. Besides, quantum chemical parameters revealed that the protonated corrosion inhibitor molecules were more easily adsorbed on Q235 steel surface and improved the corrosion resistance of steel. MD simulations were implemented to search for the adsorption behavior of this molecule on Fe (110) surface, which might be used as a convenient tool for estimating the interaction mechanism between inhibitor and iron surface.

Original language	English
Pages (from-to)	817-822
Number of pages	6
Journal	Chemical Research in Chinese Universities
Volume	34
Issue number	5
DOIs	https://doi.org/10.1007/s40242-018-7349-1
State	Published - 1 Oct 2018
Externally published	Yes

Keywords

Corrosion inhibition
Density function theory
Molecular dynamic simulation
Q235 steel

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10.1007/s40242-018-7349-1

Cite this

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title = "Adsorption Activity and Molecular Dynamics Study on Anti-corrosion Mechanism of Q235 Steel",

abstract = "The correlation between inhibition efficiency and molecular structures of the inhibitor during hydrochloric acid corrosion of Q235 steel was studied by quantum chemical calculations and molecular dynamics(MD) simulation. The proton affinity(PA) calculations demonstrated that 2-(quinolin-2-yl)quinazolin-4(3H)-one inhibitor has the tendency to be protonated in hydrochloric acid, which was in good agreement with experimental observations. Besides, quantum chemical parameters revealed that the protonated corrosion inhibitor molecules were more easily adsorbed on Q235 steel surface and improved the corrosion resistance of steel. MD simulations were implemented to search for the adsorption behavior of this molecule on Fe (110) surface, which might be used as a convenient tool for estimating the interaction mechanism between inhibitor and iron surface.",

keywords = "Corrosion inhibition, Density function theory, Molecular dynamic simulation, Q235 steel",

author = "Weiwei Zhang and Huijing Li and Yanchao Wu and Qi Luo and Huanhuan Liu and Lin Niu",

note = "Publisher Copyright: {\textcopyright} 2018, Jilin University, The Editorial Department of Chemical Research in Chinese Universities and Springer-Verlag GmbH Germany, part of Springer Nature.",

year = "2018",

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doi = "10.1007/s40242-018-7349-1",

language = "英语",

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TY - JOUR

T1 - Adsorption Activity and Molecular Dynamics Study on Anti-corrosion Mechanism of Q235 Steel

AU - Zhang, Weiwei

AU - Li, Huijing

AU - Wu, Yanchao

AU - Luo, Qi

AU - Liu, Huanhuan

AU - Niu, Lin

PY - 2018/10/1

Y1 - 2018/10/1

N2 - The correlation between inhibition efficiency and molecular structures of the inhibitor during hydrochloric acid corrosion of Q235 steel was studied by quantum chemical calculations and molecular dynamics(MD) simulation. The proton affinity(PA) calculations demonstrated that 2-(quinolin-2-yl)quinazolin-4(3H)-one inhibitor has the tendency to be protonated in hydrochloric acid, which was in good agreement with experimental observations. Besides, quantum chemical parameters revealed that the protonated corrosion inhibitor molecules were more easily adsorbed on Q235 steel surface and improved the corrosion resistance of steel. MD simulations were implemented to search for the adsorption behavior of this molecule on Fe (110) surface, which might be used as a convenient tool for estimating the interaction mechanism between inhibitor and iron surface.

AB - The correlation between inhibition efficiency and molecular structures of the inhibitor during hydrochloric acid corrosion of Q235 steel was studied by quantum chemical calculations and molecular dynamics(MD) simulation. The proton affinity(PA) calculations demonstrated that 2-(quinolin-2-yl)quinazolin-4(3H)-one inhibitor has the tendency to be protonated in hydrochloric acid, which was in good agreement with experimental observations. Besides, quantum chemical parameters revealed that the protonated corrosion inhibitor molecules were more easily adsorbed on Q235 steel surface and improved the corrosion resistance of steel. MD simulations were implemented to search for the adsorption behavior of this molecule on Fe (110) surface, which might be used as a convenient tool for estimating the interaction mechanism between inhibitor and iron surface.

KW - Corrosion inhibition

KW - Density function theory

KW - Molecular dynamic simulation

KW - Q235 steel

UR - https://www.scopus.com/pages/publications/85054598280

U2 - 10.1007/s40242-018-7349-1

DO - 10.1007/s40242-018-7349-1

M3 - 文章

AN - SCOPUS:85054598280

SN - 1005-9040

VL - 34

SP - 817

EP - 822

JO - Chemical Research in Chinese Universities

JF - Chemical Research in Chinese Universities

IS - 5

ER -

Adsorption Activity and Molecular Dynamics Study on Anti-corrosion Mechanism of Q235 Steel

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Keywords

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