Properties investigation of protic morpholinium-based ionic liquids by molecular dynamics simulation and quantum chemical calculations

2018 ◽  
Vol 272 ◽  
pp. 554-564
Author(s):  
Maliheh Pezeshki ◽  
Mohammad Hadi Ghatee
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulation ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Dynamics Simulation

Theoretical evaluation of some benzotriazole and phospono derivatives as aluminum corrosion inhibitors: DFT and molecular dynamics simulation approaches

RSC Advances ◽  
2016 ◽  
Vol 6 (78) ◽  
pp. 74550-74559 ◽  
Author(s):  
Savaş Kaya ◽  
Priyabrata Banerjee ◽  
Sourav Kr. Saha ◽  
Burak Tüzün ◽  
Cemal Kaya
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Corrosion Inhibitors ◽  
Dynamics Simulation ◽  
Theoretical Evaluation ◽  
Aluminum Corrosion ◽  
Dynamics Simulations

The adsorption and corrosion inhibition properties of some benzotriazole and phospono derivatives namely, (PBTA), (TBTA), (PAA) and (PBA) molecules on the corrosion of aluminum were investigated by quantum chemical calculations and by molecular dynamics simulations.

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