Paper Titles
Preface
A New Approach in Corrosion Study Using DFT and Monte Carlo Simulation to Investigate the Synergistic Effects Natural Green Inhibitor Citrus Sinensis and Synthetic Benzotriazole on Low Carbon Steel
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Increasing the Corrosion Resistance of Type 201 Stainless Steel Pitting by Electrochemical Method in a Citric Acid Solution
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The Influence of Plasma Spraying Process Parameters on Microstructure and Selected Properties of Novel NiCrAl-Cr3C2 Composite Coating
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Determination of the Temperature Dependence of the Thermal Conductivity Coefficient of Plasma-Sprayed Coatings Based on Zirconium Dioxide in the Temperature Range up to 1100 °C
p.45
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Electrical Properties of Aluminium Foam
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Mathematical Modelling of Structurally Inhomogeneous Porous Materials Forming Processes
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Mechanical Performance of Aluminium Foam Fabricated by Melt Processing with Addition of Boron Carbide
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A New Approach in Corrosion Study Using DFT and Monte Carlo Simulation to Investigate the Synergistic Effects Natural Green Inhibitor Citrus Sinensis and Synthetic Benzotriazole on Low Carbon Steel

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Abstract:

This study investigates the corrosion inhibition of low carbon steel using a synergistic blend of Citrus sinensis extract and 1H-benzotriazole. The inhibition efficiency was evaluated using Density Functional Theory (DFT) with the B3LYP/6-31G(d) basis set and Monte Carlo simulations. Quantum chemical parameters such as EHOMO, ELUMO, ionization potential (IP), and electron transfer (ΔN) were calculated. The results indicate that the mixed inhibitor provides superior corrosion protection compared to individual inhibitors, with adsorption energies of-20511.53 kcal/mol for the combination, significantly higher than-175.09 kcal/mol for Citrus sinensis and-10359.80 kcal/mol for 1H-benzotriazole alone. The combined inhibitor demonstrated enhanced electron donation, reducing the energy gap (ΔE) and improving the stability of adsorption on the steel surface. This suggests that the synergistic interaction of the inhibitors leads to a more efficient, sustainable corrosion protection method, offering an environmentally friendly alternative for steel protection.

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Periodical:

Solid State Phenomena (Volume 385)

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3-13

DOI:

https://doi.org/10.4028/p-lFQj0j

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Online since:

February 2026

Authors:

Abdul Mudjib Sulaiman*, Mochammad Noer Ilman

Keywords:

1H-Benzotriazole, Citrus Sinensis, Corrosion Inhibition, Density Functional Theory (DFT), Monte Carlo Simulations

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© 2026 Trans Tech Publications Ltd. All Rights Reserved

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