Eco-friendly sodium gluconate and trisodium citrate inhibitors for low carbon steel in simulated cooling water system: Theoretical study and molecular dynamic simulations
| Autor: | Goncagül Serdaroğlu, Savaş Kaya, Rachid Touir |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
Materials science
Carbon steel 02 engineering and technology engineering.material 010402 general chemistry 01 natural sciences Corrosion Corrosion inhibitor chemistry.chemical_compound Molecular dynamics Materials Chemistry Water cooling Molecule Physical and Theoretical Chemistry Spectroscopy Sodium gluconate Trisodium citrate 021001 nanoscience & nanotechnology Condensed Matter Physics Atomic and Molecular Physics and Optics 0104 chemical sciences Electronic Optical and Magnetic Materials chemistry engineering 0210 nano-technology Nuclear chemistry |
| Zdroj: | Journal of Molecular Liquids. 319:114108 |
| ISSN: | 0167-7322 |
| Popis: | 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 M06HF 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. |
| Databáze: | OpenAIRE |
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