Theoretical study of the dissociative photodetachment dynamics of the hydrated superoxide anion cluster

2021 ◽  
Author(s):  
Yu Hashimoto ◽  
Kohei Saito ◽  
Toshiyuki Takayanagi ◽  
Hiroto Tachikawa
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Path Integral ◽  
Superoxide Anion ◽  
Theoretical Study ◽  
Dynamics Simulation ◽  
Simulation Methods ◽  
Anion Cluster ◽  
Dissociative Photodetachment ◽  
Ring Polymer

The dissociative photodetachment of the hydrated superoxide anion cluster, O2−·H2O + hν → O2 + H2O + e−, is theoretically investigated using path-integral and ring-polymer molecular dynamics simulation methods, which...

5-Arylpyrimido-[4,5-b]quinoline-diones as new and sustainable corrosion inhibitors for mild steel in 1 M HCl: a combined experimental and theoretical approach

RSC Advances ◽  
2016 ◽  
Vol 6 (19) ◽  
pp. 15639-15654 ◽  
Author(s):  
Chandrabhan Verma ◽  
L. O. Olasunkanmi ◽  
I. B. Obot ◽  
Eno E. Ebenso ◽  
M. A. Quraishi
Keyword(s):  
Molecular Dynamics ◽  
Weight Loss ◽  
Molecular Dynamics Simulation ◽  
Mild Steel ◽  
Quantum Chemical ◽  
Corrosion Inhibitors ◽  
Steel Corrosion ◽  
Dynamics Simulation ◽  
Simulation Methods ◽  
Mild Steel Corrosion

The inhibition of mild steel corrosion in 1 M HCl by four 5-arylpyrimido-[4,5-b]-quinoline-diones has been investigated using weight loss, electrochemical, surface, and quantum chemical calculations and molecular dynamics simulation methods.

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