Journal ArticleDOI
Inhibition effect of N-propargyl saccharin as corrosion inhibitor of C38 steel in 1M HCl, experimental and theoretical study
B. Ould abdelwedoud,M. Damej,K. Tassaoui,Berisha,Hamza Tachallait,Khalid Bougrin,Valbonë Mehmeti,Mohammed Benmessaoud +7 more
TLDR
In this article , the corrosion inhibition of C38 steel in molar hydrochloric acid was examined using N-Propargyl Saccharin (NPS) as an inhibitor.About:
This article is published in Journal of Molecular Liquids.The article was published on 2022-02-01. It has received 27 citations till now. The article focuses on the topics: Corrosion & Corrosion inhibitor.read more
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Synthesis and characterization of N-(2-aminophenyl)-2-(5-methyl-1H-pyrazol-3-yl) acetamide (AMPA) and its use as a corrosion inhibitor for C38 steel in 1 M HCl. Experimental and theoretical study
Karim Azgaou,M. Damej,Souad El Hajjaji,Nada Kheira Sebbar,Hicham Elmsellem,Brahim El Ibrahimi,Mohammed Benmessaoud +6 more
TL;DR: In this article , a new synthesized organic compound namely N-(2-aminophenyl)-2-(5-methyl-1H-pyrazol-3-yl) acetamide (AMPA), its structure was identified based on spectral data 1H NMR and 13C NMR, its inhibiting effect against the corrosion of C38 steel in a 1 M HCl solution has been studied by experimental and theoretical studies.
Journal ArticleDOI
Corrosion Inhibition of Mild Steel in Hydrochloric Acid Environment Using Terephthaldehyde Based on Schiff Base: Gravimetric, Thermodynamic, and Computational Studies
Baha Sami Mahdi,Muna Khethier Abbass,Mustafa Mohsin,Waleed Khalid Al-Azzawi,M. M. Hanoon,Mohammed Hliyil Hafiz Al-Kaabi,Lina M. Shaker,Ahmed A. Al-Amiery,Wan Nor Roslam Wan Isahak,Abdul Amir H. Kadhum,Mohd Sobri Takriff +10 more
TL;DR: In this paper , the authors investigated the corrosion-inhibition performance of 2,2′-(1,4-phenylenebis(methanylylidene)) bis(N-(3-methoxyphenyl) hydrazinecarbothioamide) (PMBMH) as an inhibitor for mild steel in a 1 M hydrochloric acid solution.
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Linagliptin drug molecule as corrosion inhibitor for mild steel in 1 M HCl solution: Electrochemical, SEM/XPS, DFT and MC/MD simulation approach
N. B. Iroha,Valentine Chikaodili Anadebe,Ngozi Jane Maduelosi,Lebe A. Nnanna,Lucky Cole Isaiah,Omar Dagdag,Avni Berisha,Eno E. Ebenso +7 more
TL;DR: Linagliptin (LGP) was investigated as a mild steel (MS) corrosion inhibitor in 1 M HCl solution using combined experimental and theoretical explorations as discussed by the authors , and the investigated molecule was revealed to reduce the corrosion of mild steel in an extremely acidic environment.
Journal ArticleDOI
Experimental and theoretical insights into two fluorine-containing imidazoline Schiff base inhibitors for carbon steels in hydrochloric acid solution
TL;DR: In this article , two fluorine-containing imidazoline Schiff base derivatives have been synthesized for corrosion inhibition of carbon steels, namely, (E)-N-(3-(1H-imidazol-1-yl)propyl)-1-(4-fluorophenyl)methanimine (FIM1) and (E]-N-( 3-( 1H-IMIDazol 1-yl)-propyl)
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Novel Biosurfactants for Effective Inhibition of Gas Hydrate Agglomeration and Corrosion in Offshore Oil and Gas Pipelines
Cuiping Tang,Abdolreza Farhadian,Avni Berisha,M.A. Deyab,Jie Chen,Danial Iravani,Alireza Rahimi,Zhengcai Zhang,Deqing Liang +8 more
TL;DR: In this paper , bio-based anti-agglomerants (BAAs) were used to prevent mild steel corrosion in saturated H2S and CO2-simulated oilfield water.
References
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Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
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From molecules to solids with the DMol3 approach
TL;DR: In this paper, the DMol3 local orbital density functional method for band structure calculations of insulating and metallic solids is described and the method for calculating semilocal pseudopotential matrix elements and basis functions are detailed together with other unpublished parts of the methodology pertaining to gradient functionals and local orbital basis sets.
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Benzimidazole and its derivatives as corrosion inhibitors for mild steel in 1M HCl solution
TL;DR: In this article, the inhibition ability of benzimidazole and its derivatives against the corrosion of mild steel in 1M HCl solution was studied, and the change of impedance parameters observed by variation of inhibitors concentration within the range of 50-250ppm was an indication of their adsorption.
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COMPASS II: extended coverage for polymer and drug-like molecule databases.
Huai Sun,Zhao Jin,Chunwei Yang,Reinier L. C. Akkermans,Struan H. Robertson,N. A. Spenley,Simon Miller,Stephen M. Todd +7 more
TL;DR: Validation against molecular properties, liquid and crystal densities, and enthalpies, demonstrates that the quality of COMPASS is preserved and the same quality of prediction is achieved for the additional coverage.
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Efficiency of numerical basis sets for predicting the binding energies of hydrogen bonded complexes: evidence of small basis set superposition error compared to Gaussian basis sets.
Yasuji Inada,Hideo Orita +1 more
TL;DR: The present results have shown that the cost effectiveness in the numerical basis sets implemented in the DFT code DMol3 is superior to that in Gaussian basis sets in terms of accuracy per computational cost.