Molecular dynamics and quantum chemical calculation studies on 4,4-dimethyl-3-thiosemicarbazide as corrosion inhibitor in 2.5 M H 2SO4

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Abstract

The inhibition of mild steel corrosion in a 2.5 M H2SO 4 solution by 4,4-dimethyl-3-thiosemicarbazide (DTS) was studied at 30 °C using potentiodynamic polarization and electrochemical impedance spectroscopy (EIS). Quantum chemical parameters were calculated for DTS using PM3-SCF method. The molecular dynamic method was performed to simulate the adsorption of the DTS molecules on Fe surface. Results showed that DTS performed excellent as inhibitor for mild steel corrosion in a 2.5 M H2SO 4 solution and indicated that the inhibition efficiencies increase with the concentration of inhibitor. Theoretical results indicated that DTS could adsorb on the mild steel surface firmly through heteroatoms.

Original languageEnglish
Pages (from-to)660-665
Number of pages6
JournalMaterials Chemistry and Physics
Volume129
Issue number1-2
DOIs
Publication statusPublished - 15 Sep 2011

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Corrosion inhibitors
inhibitors
Carbon steel
Molecular dynamics
corrosion
Steel corrosion
steels
molecular dynamics
Potentiodynamic polarization
Electrochemical impedance spectroscopy
self consistent fields
impedance
Adsorption
Molecules
adsorption
polarization
spectroscopy
thiosemicarbazide
molecules

Keywords

  • Ab initio calculations
  • Corrosion test
  • Electrochemical techniques
  • Molecular dynamics

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics

Cite this

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title = "Molecular dynamics and quantum chemical calculation studies on 4,4-dimethyl-3-thiosemicarbazide as corrosion inhibitor in 2.5 M H 2SO4",
abstract = "The inhibition of mild steel corrosion in a 2.5 M H2SO 4 solution by 4,4-dimethyl-3-thiosemicarbazide (DTS) was studied at 30 °C using potentiodynamic polarization and electrochemical impedance spectroscopy (EIS). Quantum chemical parameters were calculated for DTS using PM3-SCF method. The molecular dynamic method was performed to simulate the adsorption of the DTS molecules on Fe surface. Results showed that DTS performed excellent as inhibitor for mild steel corrosion in a 2.5 M H2SO 4 solution and indicated that the inhibition efficiencies increase with the concentration of inhibitor. Theoretical results indicated that DTS could adsorb on the mild steel surface firmly through heteroatoms.",
keywords = "Ab initio calculations, Corrosion test, Electrochemical techniques, Molecular dynamics",
author = "Musa, {Ahmed Y.} and Kadhum, {Abdul Amir H.} and Mohamad, {Abu Bakar} and Takriff, {Mohd Sobri}",
year = "2011",
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publisher = "Elsevier BV",
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T1 - Molecular dynamics and quantum chemical calculation studies on 4,4-dimethyl-3-thiosemicarbazide as corrosion inhibitor in 2.5 M H 2SO4

AU - Musa, Ahmed Y.

AU - Kadhum, Abdul Amir H.

AU - Mohamad, Abu Bakar

AU - Takriff, Mohd Sobri

PY - 2011/9/15

Y1 - 2011/9/15

N2 - The inhibition of mild steel corrosion in a 2.5 M H2SO 4 solution by 4,4-dimethyl-3-thiosemicarbazide (DTS) was studied at 30 °C using potentiodynamic polarization and electrochemical impedance spectroscopy (EIS). Quantum chemical parameters were calculated for DTS using PM3-SCF method. The molecular dynamic method was performed to simulate the adsorption of the DTS molecules on Fe surface. Results showed that DTS performed excellent as inhibitor for mild steel corrosion in a 2.5 M H2SO 4 solution and indicated that the inhibition efficiencies increase with the concentration of inhibitor. Theoretical results indicated that DTS could adsorb on the mild steel surface firmly through heteroatoms.

AB - The inhibition of mild steel corrosion in a 2.5 M H2SO 4 solution by 4,4-dimethyl-3-thiosemicarbazide (DTS) was studied at 30 °C using potentiodynamic polarization and electrochemical impedance spectroscopy (EIS). Quantum chemical parameters were calculated for DTS using PM3-SCF method. The molecular dynamic method was performed to simulate the adsorption of the DTS molecules on Fe surface. Results showed that DTS performed excellent as inhibitor for mild steel corrosion in a 2.5 M H2SO 4 solution and indicated that the inhibition efficiencies increase with the concentration of inhibitor. Theoretical results indicated that DTS could adsorb on the mild steel surface firmly through heteroatoms.

KW - Ab initio calculations

KW - Corrosion test

KW - Electrochemical techniques

KW - Molecular dynamics

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DO - 10.1016/j.matchemphys.2011.05.010

M3 - Article

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JF - Materials Chemistry and Physics

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