Capturing the synergistic effects between corrosion inhibitor molecules using density functional theory and ReaxFF simulations - A case for benzyl azide and butyn-1-ol on Cu surface
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Title
Capturing the synergistic effects between corrosion inhibitor molecules using density functional theory and ReaxFF simulations - A case for benzyl azide and butyn-1-ol on Cu surface
Authors
Keywords
Copper, Inhibitors, Density functional theory, Reactive Force Field, Interfaces
Journal
CORROSION SCIENCE
Volume 195, Issue -, Pages 109960
Publisher
Elsevier BV
Online
2021-11-22
DOI
10.1016/j.corsci.2021.109960
References
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