Understanding the anticorrosive mechanism of a cross-linked supramolecular polymer for mild steel in the condensate water: comprehensive experimental, molecular docking, and molecular dynamics investigations

Ma, Yucong; Zhou, Tingting; Zhu, Weijie; Fan, Baomin; Líu, Hao; Fan, Guifeng; Hao, Hua; Sun, Huan; Yang, Biao

doi:10.1007/s00894-020-4336-5

Cited by 28 publications

(10 citation statements)

References 58 publications

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“…As observed, an increase in A occurred with an increase in the concentration of SPRE, indicating that adsorption was dominant, rather than desorption of the inhibitor on the C-steel surface. 53 The value of E a was 58.89 kJ mol −1 for the uninhibited system, which is similar to the previously reported eigenvalue. 52 By contrast, E a increased as the SPRE concentration increased, and reached 88.92 kJ mol −1 with 800 mg L −1 SPRE.…”

Section: Resultssupporting

confidence: 89%

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Efficient corrosion inhibition by sugarcane purple rind extract for carbon steel in HCl solution: mechanism analyses by experimental and in silico insights

et al. 2021

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Section: Resultssupporting

confidence: 89%

“…Considering the symmetry of electron spin, an atom can simultaneously gain nucleophilic and electrophilic propensities. 53 Thereby, the dual Fukui descriptor (Δ f k ) was employed herein to elucidate the primary local activity for SPRE, which can be defined as follows: 57 Δ f k = f k + − f k − …”

Section: Resultsmentioning

confidence: 99%

Efficient corrosion inhibition by sugarcane purple rind extract for carbon steel in HCl solution: mechanism analyses by experimental and in silico insights

et al. 2021

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“…The diffusion of typical ions in ASW (i.e., Na + and Cl − ions) was further analyzed by time-dependent diffusion trajectories, which were calculated for evaluating the corrosion resistance of coatings in our previous work [ 50 , 51 , 52 ]. Moreover, the detailed values of diffusion coefficients of Na + ( D Na ) and Cl − ( D Cl ) ions are derived from the mean square displacement (MSD) that can be described by Einstein’s motion formulae [ 53 ]:

where N denotes the number of species; R i (0) and R i (t) denote the position of diffusion particle at time 0 and t , respectively; D denotes the specific diffusion coefficient. Figure 8 displays the time-dependent diffusion trajectories of Na + and Cl − ions inside the PPy coating at different temperatures.…”

Section: Resultsmentioning

confidence: 99%

Optimized Anticorrosion of Polypyrrole Coating by Inverted-Electrode Strategy: Experimental and Molecular Dynamics Investigations

et al. 2022

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To improve the poor adhesion and the ensuing insufficient anticorrosion efficacy of electropolymerized polypyrrole (PPy) on copper surface, an inverted-electrode strategy was applied after the passivation procedure, for which the compact coating (PPy-I) was deposited on the substrate in a cathodic window. Morphological and physical characterizations revealed that PPy-I exerted satisfactory adhesion strength and suitable thickness and conductivity compared with the analogue prepared via the traditional protocol (PPy-T). Potentiodynamic polarization, electrochemical impedance spectroscopy and frequency modulation were employed to ascertain the propitious protection of PPy-I for copper in artificial seawater (ASW). Due to the dominant electroactivity, the PPy-I-coated sample possessed higher apparent current density and lower charge transfer resistance than its PPy-T-protected counterpart, which maintained the passivation of the substrate. Surface analysis also supported the viability of PPy-I for copper in ASW for a well-protected surface with inferior water wettability. Molecular dynamics simulations evidenced that PPy-I with the higher density retained efficient anticorrosion capacity on copper at elevated temperatures. Therein, the derived time-dependent spatial diffusion trajectories of ions were locally confined with low diffusion coefficients. Highly twisted pore passages and anodic protection behavior arising respectively from the tight coating architecture and electroactivity contributed to the adequate corrosion resistance of PPy-I-coated copper.

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“…Global reactive descriptors, namely, the optimized structure, the highest occupied molecular orbital (HOMO), and the lowest unoccupied molecular orbital (LUMO) distributions of DOG, BTS-I, and BTS-III are visualized in Figure . In general, Frontier molecular orbitals reflect the reactive activity of an inhibitor . Particularly, HOMO denotes the electron-donating tendency of the inhibitor, while LUMO measures the tendency of a molecule accommodating electrons .…”

Section: Resultsmentioning

confidence: 99%

“…In general, Frontier molecular orbitals reflect the reactive activity of an inhibitor. 47 Particularly, HOMO denotes the electrondonating tendency of the inhibitor, while LUMO measures the tendency of a molecule accommodating electrons. 48 In the case of DOG, HOMO concentrates on the 1,6-dioxaspiro[4.5]decane structure, as depicted in Figure 14b.…”

Section: Adsorptionmentioning

confidence: 99%

Synergetic Anticorrosion Mechanism of Main Constituents in Chinese Yam Peel for Copper in Artificial Seawater

Zhao

Liu

et al. 2021

ACS Omega

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Active constituents of Chinese yam peel (CYPE), namely, diosgenin (DOG), batatasin-I (BTS-I), batatasin-III (BTS-III), and yam polysaccharide (Y-PS), were extracted via an ultrasonic soaking strategy. The synergetic anticorrosion mechanism among these compounds for copper in artificial seawater (ASW) was clarified by gravimetric measurements, electrochemical evaluations, surface analyses, quantum chemical calculations under a dominant solvent model, and molecular dynamics (MD) simulations. The results of weight loss revealed that CYPE strongly inhibited the corrosion of copper in ASW, and the elevating temperature boosted the anticorrosion efficacy of CYPE. The inhibition efficiency could attain 96.33% with 900 mg/L CYPE in ASW at 298 K due to effective adsorption. CYPE simultaneously suppressed the anodic and cathodic reactions for copper in ASW, which could be categorized as the mixed-type corrosion inhibitor with the predominant anodic effect. Similar electrochemical kinetics was evidenced by electrochemical frequency modulation (EFM). Electrochemical impedance spectroscopy (EIS) indicated that CYPE prominently increased the charge-transfer resistance at the copper/electrolyte interface without altering the corrosion mechanism. Extending the immersion time was also conducive for CYPE to further minimize the corrosion of copper in ASW, which was demonstrated by the time-course polarization, EIS, and EFM tests. Owing to the adsorption of CYPE, the copper surface was well-protected and showed reduced wettability and limited variation of roughness. From the outcomes of quantum chemical calculations, global and local reactive descriptors of DOG implied the cross-linked deposition of actually formed dioscin on the copper surface; otherwise, those of BTS-I/-III showed the propensity for parallel adsorption, which could chemically anchor on the voids uncovered by dioscin and thereby synergistically inhibit the corrosion process. The adsorption orientations of DOG, BTS-I, and BTS-III were also consolidated by MD simulations. The findings of this study might be beneficial to inspire the development of eco-friendly corrosion inhibitors from plant wastes for copper in marine environments.

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Understanding the anticorrosive mechanism of a cross-linked supramolecular polymer for mild steel in the condensate water: comprehensive experimental, molecular docking, and molecular dynamics investigations

Cited by 28 publications

References 58 publications

Efficient corrosion inhibition by sugarcane purple rind extract for carbon steel in HCl solution: mechanism analyses by experimental and in silico insights

Efficient corrosion inhibition by sugarcane purple rind extract for carbon steel in HCl solution: mechanism analyses by experimental and in silico insights

Optimized Anticorrosion of Polypyrrole Coating by Inverted-Electrode Strategy: Experimental and Molecular Dynamics Investigations

Synergetic Anticorrosion Mechanism of Main Constituents in Chinese Yam Peel for Copper in Artificial Seawater

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