Eco-friendly sodium gluconate and trisodium citrate inhibitors for low carbon steel in simulated cooling water system: Theoretical study and molecular dynamic simulations

被引：51

作者：

Serdaroglu, Goncagul ^{[1
]}

Kaya, Savas ^{[2
]}

Touir, Rachid ^{[3
]}

机构：

[1] Sivas Cumhuriyet Univ, Math & Sci Edu, TR-58140 Sivas, Turkey

[2] Sivas Cumhuriyet Univ, Hlth Serv Vocat Sch, Dept Pharm, TR-58140 Sivas, Turkey

[3] Reg Ctr Educ & Training Profess CRMEF, Kenitra, Morocco

来源：

JOURNAL OF MOLECULAR LIQUIDS | 2020年 / 319卷

关键词：

Corrosion inhibitors; Sodium gluconate; Trisodium citrate; DFT calculations; MD simulations; CORROSION INHIBITION; MILD-STEEL; BEHAVIOR; CHLORIDE; HARDNESS; ANTICOAGULATION;

D O I：

10.1016/j.molliq.2020.114108

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The work presented the corrosion inhibition potency of the sodium gluconate and trisodium citrate against the corrosion of low carbon steel and revealed that the TSC can be more preferment than the SG molecule. In addition to experimental investigation of the corrosion inhibition capacity of the SG and TSC molecules, the quantum chemical calculations were performed by B3LYP. B3LYP-GD3BJ and MO6HF functionals at three basis sets that are 6-31g(d,p), 6-311g(d,p) and 6-311++g(3df, 2pd) basis sets. The global hardness values revealed that the TSC molecule could be preferable to the SG molecule in using the design of the corrosion inhibitor materials because the SG (2.81 eV) was calculated a harder molecule than the TSC (2.70 eV). Molecular dynamic simulations were performed to investigate metal-inhibitor interactions. (C) 2020 Published by Elsevier B.V.

引用

页数：8

共 35 条

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