Molecular Modelling Approach for the prediction of anticorrosion properties of 1, 2, 4-triazole derivatives on Steel in Acidic Medium
2019
Bello, A.U. | Uzairu, A. | Shallangwa, G.A,
Molecular Modelling Approach has been used for the prediction of anticorrosion properties of 1, 2, 4-triazole derivatives on Steel in Acidic Medium by the quantum Chemical calculation and molecular dynamics (MD) simulation method. Quantum chemical parameters such as the highest occupied molecular orbital (E-HOMO), the energy of the lowest unoccupied molecular orbital (E-LUMO), energy band gap (ΔE), Dipole Moment ,global electronic chemical potential (μ), chemical softness (σ), chemical hardness (η) and electrophilicity (
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出版者
Applied Journal of Environmental Engineering Science, Applied Journal of Environmental Engineering Science
其它主题
Quantum chemical studies; Molecular modelling; Dynamic simulation; Dft
语言
英语
格式
application/vnd.openxmlformats-officedocument.wordprocessingml.document
许可
Copyright (c) 2019 Applied Journal of Environmental Engineering Science
ISSN
2509-2065
类型
Info:eu-Repo/semantics/article; Info:eu-Repo/semantics/publishedversion
来源
Applied Journal of Environmental Engineering Science; Vol. 5 No. 3 (2019); Bello & al./ Appl. J. Envir. Eng. Sci. 5 N°3(2019) 221-230, Applied Journal of Environmental Engineering Science; Vol. 5 No. 3 (2019); Bello & al./ Appl. J. Envir. Eng. Sci. 5 N°3(2019) 221-230, 2509-2065
2024-10-08
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