FIRST STUDY OF IMIDAZOLE ADSORPTION ON (001) FE SURFACE USING QUANTUM MOLECULAR DYNAMICS

One of the main paramater of the occurrence in corrosion inhibition process on the iron surface is the adsorption of inhibitor molecule on the iron surface. This mechanism <br /> <br /> <br /> were investigated using quantum chemical calculation and quantum molecular dynamics sim...

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Main Author:	MIRZA FAHMI NIM 20914021, MUHAMMAD
Format:	Theses
Language:	Indonesia
Online Access:	https://digilib.itb.ac.id/gdl/view/23291
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Institution:	Institut Teknologi Bandung
Language:	Indonesia

id	id-itb.:23291
spelling	id-itb.:232912017-10-09T10:17:05ZFIRST STUDY OF IMIDAZOLE ADSORPTION ON (001) FE SURFACE USING QUANTUM MOLECULAR DYNAMICS MIRZA FAHMI NIM 20914021, MUHAMMAD Indonesia Theses INSTITUT TEKNOLOGI BANDUNG https://digilib.itb.ac.id/gdl/view/23291 One of the main paramater of the occurrence in corrosion inhibition process on the iron surface is the adsorption of inhibitor molecule on the iron surface. This mechanism <br /> <br /> <br /> were investigated using quantum chemical calculation and quantum molecular dynamics simulation. Density functional theory methods on Car-Parinello molecular dynamics allows to calculate adsorpsion performance of imidazole on <br /> <br /> <br /> the iron surface based on electronic/molecular properties. From its material properties, imidazole has the ability to perform spontaneous adsorption on the iron surface due to its heteroatoms of the active group. Adsorption energy was calculated to determined the inhibition performance of imidazole. All calculations were done using Quantum ESPRESSO suite of programs. text
institution	Institut Teknologi Bandung
building	Institut Teknologi Bandung Library
continent	Asia
country	Indonesia Indonesia
content_provider	Institut Teknologi Bandung
collection	Digital ITB
language	Indonesia
description	One of the main paramater of the occurrence in corrosion inhibition process on the iron surface is the adsorption of inhibitor molecule on the iron surface. This mechanism <br /> <br /> <br /> were investigated using quantum chemical calculation and quantum molecular dynamics simulation. Density functional theory methods on Car-Parinello molecular dynamics allows to calculate adsorpsion performance of imidazole on <br /> <br /> <br /> the iron surface based on electronic/molecular properties. From its material properties, imidazole has the ability to perform spontaneous adsorption on the iron surface due to its heteroatoms of the active group. Adsorption energy was calculated to determined the inhibition performance of imidazole. All calculations were done using Quantum ESPRESSO suite of programs.
format	Theses
author	MIRZA FAHMI NIM 20914021, MUHAMMAD
spellingShingle	MIRZA FAHMI NIM 20914021, MUHAMMAD FIRST STUDY OF IMIDAZOLE ADSORPTION ON (001) FE SURFACE USING QUANTUM MOLECULAR DYNAMICS
author_facet	MIRZA FAHMI NIM 20914021, MUHAMMAD
author_sort	MIRZA FAHMI NIM 20914021, MUHAMMAD
title	FIRST STUDY OF IMIDAZOLE ADSORPTION ON (001) FE SURFACE USING QUANTUM MOLECULAR DYNAMICS
title_short	FIRST STUDY OF IMIDAZOLE ADSORPTION ON (001) FE SURFACE USING QUANTUM MOLECULAR DYNAMICS
title_full	FIRST STUDY OF IMIDAZOLE ADSORPTION ON (001) FE SURFACE USING QUANTUM MOLECULAR DYNAMICS
title_fullStr	FIRST STUDY OF IMIDAZOLE ADSORPTION ON (001) FE SURFACE USING QUANTUM MOLECULAR DYNAMICS
title_full_unstemmed	FIRST STUDY OF IMIDAZOLE ADSORPTION ON (001) FE SURFACE USING QUANTUM MOLECULAR DYNAMICS
title_sort	first study of imidazole adsorption on (001) fe surface using quantum molecular dynamics
url	https://digilib.itb.ac.id/gdl/view/23291
_version_	1822920837802491904

FIRST STUDY OF IMIDAZOLE ADSORPTION ON (001) FE SURFACE USING QUANTUM MOLECULAR DYNAMICS

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