Molecular dynamic simulation studies and surface characterization of carbon steel corrosion with changing green inhibitors concentrations and temperatures

A new and innovative various plants extracts Trigonella foenum graecum (Fenugreek), Punica granatum (Pomegranate), Sinapis alba (Mustard), and Piper nigrum (Black pepper) were prepared to study their anti-corrosion action against the carbon steel in 8 M H3PO4 as green inhibitors using Galvano-static...

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Autores principales:	Amira Hossam Eldin Moustafa, Hanaa Hammam Abdel-Rahman, Mohamed Khaled Awad, Amany Abdel Nasser Abdel Naby, Seleim Mohamed Seleim
Formato:	article
Lenguaje:	EN
Publicado:	Elsevier 2022
Materias:	Green inhibitor Corrosion Adsorption Surface analysis MD Engineering (General). Civil engineering (General) TA1-2040
Acceso en línea:	https://doaj.org/article/f08cf37949bd4fbc9cf027e2f48e740f
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spelling	oai:doaj.org-article:f08cf37949bd4fbc9cf027e2f48e740f2021-12-02T04:59:42ZMolecular dynamic simulation studies and surface characterization of carbon steel corrosion with changing green inhibitors concentrations and temperatures1110-016810.1016/j.aej.2021.07.041https://doaj.org/article/f08cf37949bd4fbc9cf027e2f48e740f2022-03-01T00:00:00Zhttp://www.sciencedirect.com/science/article/pii/S1110016821005068https://doaj.org/toc/1110-0168A new and innovative various plants extracts Trigonella foenum graecum (Fenugreek), Punica granatum (Pomegranate), Sinapis alba (Mustard), and Piper nigrum (Black pepper) were prepared to study their anti-corrosion action against the carbon steel in 8 M H3PO4 as green inhibitors using Galvano-static polarization measurements. The structure of extract phytochemicals was characterized by Fourier Transform Infrared Analysis (FT-IR) and Gas chromatography/mass spectroscopy (GC–MS). The resulted data suggested that the rise in concentration of Punica granatum (Pomegranate) concentration in the solution (0.45 g/l), as well as the temperature to 313 K, increased the inhibition efficiency proportionally which maximized to 62.08% as mass transfer increased. Adsorption process follows Villamile, Florry-Huggins, and kinetic adsorption isotherm. Ea, Qads, ΔGads values, and according to the nature of the green inhibitors mixed phenomenon of physisorption and chemisorption was assured. The surface studies were carried out by scanning electron microscope (SEM) and surface roughness (profilometer) technique ensure the plant extract effectiveness in Carbone steel surface damage/ roughness reduction. The plant extract chemical structure and its existence on the carbon steel surface were certified via UV–Vis analysis and EDX (Energy Dispersive X-Ray). Besides, molecular dynamics simulations (MD) supported the adsorption of plant extract compounds on the metal-based adsorbent.Amira Hossam Eldin MoustafaHanaa Hammam Abdel-RahmanMohamed Khaled AwadAmany Abdel Nasser Abdel NabySeleim Mohamed SeleimElsevierarticleGreen inhibitorCorrosionAdsorptionSurface analysisMDEngineering (General). Civil engineering (General)TA1-2040ENAlexandria Engineering Journal, Vol 61, Iss 3, Pp 2492-2519 (2022)
institution	DOAJ
collection	DOAJ
language	EN
topic	Green inhibitor Corrosion Adsorption Surface analysis MD Engineering (General). Civil engineering (General) TA1-2040
spellingShingle	Green inhibitor Corrosion Adsorption Surface analysis MD Engineering (General). Civil engineering (General) TA1-2040 Amira Hossam Eldin Moustafa Hanaa Hammam Abdel-Rahman Mohamed Khaled Awad Amany Abdel Nasser Abdel Naby Seleim Mohamed Seleim Molecular dynamic simulation studies and surface characterization of carbon steel corrosion with changing green inhibitors concentrations and temperatures
description	A new and innovative various plants extracts Trigonella foenum graecum (Fenugreek), Punica granatum (Pomegranate), Sinapis alba (Mustard), and Piper nigrum (Black pepper) were prepared to study their anti-corrosion action against the carbon steel in 8 M H3PO4 as green inhibitors using Galvano-static polarization measurements. The structure of extract phytochemicals was characterized by Fourier Transform Infrared Analysis (FT-IR) and Gas chromatography/mass spectroscopy (GC–MS). The resulted data suggested that the rise in concentration of Punica granatum (Pomegranate) concentration in the solution (0.45 g/l), as well as the temperature to 313 K, increased the inhibition efficiency proportionally which maximized to 62.08% as mass transfer increased. Adsorption process follows Villamile, Florry-Huggins, and kinetic adsorption isotherm. Ea, Qads, ΔGads values, and according to the nature of the green inhibitors mixed phenomenon of physisorption and chemisorption was assured. The surface studies were carried out by scanning electron microscope (SEM) and surface roughness (profilometer) technique ensure the plant extract effectiveness in Carbone steel surface damage/ roughness reduction. The plant extract chemical structure and its existence on the carbon steel surface were certified via UV–Vis analysis and EDX (Energy Dispersive X-Ray). Besides, molecular dynamics simulations (MD) supported the adsorption of plant extract compounds on the metal-based adsorbent.
format	article
author	Amira Hossam Eldin Moustafa Hanaa Hammam Abdel-Rahman Mohamed Khaled Awad Amany Abdel Nasser Abdel Naby Seleim Mohamed Seleim
author_facet	Amira Hossam Eldin Moustafa Hanaa Hammam Abdel-Rahman Mohamed Khaled Awad Amany Abdel Nasser Abdel Naby Seleim Mohamed Seleim
author_sort	Amira Hossam Eldin Moustafa
title	Molecular dynamic simulation studies and surface characterization of carbon steel corrosion with changing green inhibitors concentrations and temperatures
title_short	Molecular dynamic simulation studies and surface characterization of carbon steel corrosion with changing green inhibitors concentrations and temperatures
title_full	Molecular dynamic simulation studies and surface characterization of carbon steel corrosion with changing green inhibitors concentrations and temperatures
title_fullStr	Molecular dynamic simulation studies and surface characterization of carbon steel corrosion with changing green inhibitors concentrations and temperatures
title_full_unstemmed	Molecular dynamic simulation studies and surface characterization of carbon steel corrosion with changing green inhibitors concentrations and temperatures
title_sort	molecular dynamic simulation studies and surface characterization of carbon steel corrosion with changing green inhibitors concentrations and temperatures
publisher	Elsevier
publishDate	2022
url	https://doaj.org/article/f08cf37949bd4fbc9cf027e2f48e740f
work_keys_str_mv	AT amirahossameldinmoustafa moleculardynamicsimulationstudiesandsurfacecharacterizationofcarbonsteelcorrosionwithchanginggreeninhibitorsconcentrationsandtemperatures AT hanaahammamabdelrahman moleculardynamicsimulationstudiesandsurfacecharacterizationofcarbonsteelcorrosionwithchanginggreeninhibitorsconcentrationsandtemperatures AT mohamedkhaledawad moleculardynamicsimulationstudiesandsurfacecharacterizationofcarbonsteelcorrosionwithchanginggreeninhibitorsconcentrationsandtemperatures AT amanyabdelnasserabdelnaby moleculardynamicsimulationstudiesandsurfacecharacterizationofcarbonsteelcorrosionwithchanginggreeninhibitorsconcentrationsandtemperatures AT seleimmohamedseleim moleculardynamicsimulationstudiesandsurfacecharacterizationofcarbonsteelcorrosionwithchanginggreeninhibitorsconcentrationsandtemperatures
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Molecular dynamic simulation studies and surface characterization of carbon steel corrosion with changing green inhibitors concentrations and temperatures

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