Journal: Scientific Reports

Article Title: Exploring the synthesis, characterization, and corrosion inhibition of new tris-thiosemicarbazone derivatives for acidic steel settings using computational and experimental studies

doi: 10.1038/s41598-024-64199-x

Figure Lengend Snippet: The different adsorption models for HAC and HBC compounds on the steel surface in 0.5 M H 2 SO 4 using electrochemical impedance spectroscopy data at 303 K.

Article Snippet: The occurrence of HAC and HBC molecules on steel surface was simulated by Molecular dynamics (MD) and Monte Carlo (MC) simulations using Forcite dynamic and adsorption locator modules in absence and presence of the corrosive environment (200 H 2 O/20 H3O + /10 SO 4 -- ).

Techniques: Adsorption, Impedance Spectroscopy

Journal: Scientific Reports

Article Title: Exploring the synthesis, characterization, and corrosion inhibition of new tris-thiosemicarbazone derivatives for acidic steel settings using computational and experimental studies

doi: 10.1038/s41598-024-64199-x

Figure Lengend Snippet: Adsorption isotherms models of the inhibitors with values of R 2 , slopes, intercepts, and thermodynamic parameters (K ads and ΔG o ads ,) by using data obtained from EIS measurements.

Article Snippet: The occurrence of HAC and HBC molecules on steel surface was simulated by Molecular dynamics (MD) and Monte Carlo (MC) simulations using Forcite dynamic and adsorption locator modules in absence and presence of the corrosive environment (200 H 2 O/20 H3O + /10 SO 4 -- ).

Techniques: Adsorption

Journal: Scientific Reports

Article Title: Exploring the synthesis, characterization, and corrosion inhibition of new tris-thiosemicarbazone derivatives for acidic steel settings using computational and experimental studies

doi: 10.1038/s41598-024-64199-x

Figure Lengend Snippet: MC and MD simulations results for the most favorable modes of adsorption configurations and positions obtained for (HAC-H + and HBC-H + /200 H 2 O/19 H 3 O + /10 SO 4 -- ) on Fe (1 1 0) surface, side, and top view.

Article Snippet: The occurrence of HAC and HBC molecules on steel surface was simulated by Molecular dynamics (MD) and Monte Carlo (MC) simulations using Forcite dynamic and adsorption locator modules in absence and presence of the corrosive environment (200 H 2 O/20 H3O + /10 SO 4 -- ).

Techniques: Adsorption

Journal: Scientific Reports

Article Title: Exploring the synthesis, characterization, and corrosion inhibition of new tris-thiosemicarbazone derivatives for acidic steel settings using computational and experimental studies

doi: 10.1038/s41598-024-64199-x

Figure Lengend Snippet: the outputs and descriptors calculated by the Monte Carlo simulations for adsorption of HAC and HBC on Fe (110) (in kcal/ mol).

Article Snippet: The occurrence of HAC and HBC molecules on steel surface was simulated by Molecular dynamics (MD) and Monte Carlo (MC) simulations using Forcite dynamic and adsorption locator modules in absence and presence of the corrosive environment (200 H 2 O/20 H3O + /10 SO 4 -- ).

Techniques: Adsorption, Binding Assay, HAC Assay

Journal: Scientific Reports

Article Title: Exploring the synthesis, characterization, and corrosion inhibition of new tris-thiosemicarbazone derivatives for acidic steel settings using computational and experimental studies

doi: 10.1038/s41598-024-64199-x

Figure Lengend Snippet: Possible adsorption mechanism of inhibitor (HBC) on mild steel alloy surface in 0.5 M H 2 SO 4 .

Article Snippet: The occurrence of HAC and HBC molecules on steel surface was simulated by Molecular dynamics (MD) and Monte Carlo (MC) simulations using Forcite dynamic and adsorption locator modules in absence and presence of the corrosive environment (200 H 2 O/20 H3O + /10 SO 4 -- ).

Techniques: Adsorption