Quantitative structure–activity relationship model for amino acids as corrosion inhibitors based on the support vector machine and molecular design

Zhao, Hongxia; Zhang, Xiuhui; Ji, Lin; Hu, Haixiang; Li, Qianshu

doi:10.1016/j.corsci.2014.02.023

Cited by 138 publications

(55 citation statements)

References 69 publications

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“…In a 0.5 M HCl solution, the ratio between the HCl and H 2 O molecules was 5/400. Additionally, methionine and its derivatives had a high tendency to be protonated in an acidic solution [12,26,27] ; that process is shown in Fig. 2.…”

Section: Quantum Chemical Calculations and Dynamic Simulationsmentioning

confidence: 94%

“…Quantum chemical calculations were used to further investigate the interactions between the inhibitors and the CS surface by providing several theoretical parameters, such as the frontier molecular orbital energies (E HOMO , E LOMO ) and Mulliken charges [12,44] . The frontier molecular orbital surfaces of the optimized molecules are shown in Fig.…”

Section: 1 Quantum Chemical Calculationsmentioning

confidence: 99%

“…It has been reported that a combination of L-methionine with various organic compounds in low concentrations (such as the surfactants sodium dodecyl sulfate (SDS) and cetyltrimethyl ammonium bromide (CTAB)) [6] or inorganic compounds (such as KI [11] and Zn 2+ ions [12] ) significantly inhibited the corrosion of mild steel or copper in many acid solutions.…”

Section: Introductionmentioning

confidence: 99%

“…In addition, many researchers have studied the inhibition mechanism of L-methionine with respect to its quantum chemical properties and adsorption behavior using Gaussian Page 3 of 31 A c c e p t e d M a n u s c r i p t 3 03 W and Materials Studio 5.0 [12][13][14] . Quantum chemical calculations showed that the quality of self-assembled films is related to the structural properties of the self-assembled molecules [15,16] .…”

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Inhibition of the corrosion of carbon steel in HCl solution by methionine and its derivatives

et al. 2015

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Section: Quantum Chemical Calculations and Dynamic Simulationsmentioning

confidence: 94%

Section: 1 Quantum Chemical Calculationsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Inhibition of the corrosion of carbon steel in HCl solution by methionine and its derivatives

et al. 2015

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“…However, experimental measurements are costly and time consuming. Therefore, theoretical methods have become more desirable since they may overcome disadvantages of running experiments [8,9]. For example, quantitative structure activity relationship (QSAR) is a modeling technique which is applied in many disciplines of chemistry [10].…”

Section: Introductionmentioning

confidence: 99%

Corrosion Inhibition of Q235a Steel in Acid Medium Using Isatin Derivatives: A Qsar Study

Al-Fakih¹,

Aziz²,

Abdallah³

et al. 2016

MJAS

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Quantitative Structure-Activity Relationship (QSAR) study was performed on 10 isatin derivatives which were reportedly used as corrosion inhibitors. Dragon software was used to calculate the molecular descriptors. Partial least square (PLS) method was used to run the regression analysis between the descriptors and the corrosion inhibition efficiencies (IE) of the inhibitors. A predictive QSAR model was developed with a correlation coefficient (r 2 cal ) of 0.9676. The model validity was assessed through internal and external validation. The results show that cross-validation regression coefficient (r 2 cv ) and prediction regression coefficient (r 2 pred ) are 0.8163 and 0.9189, respectively. The model was used to predict the IE for ten isatin derivatives. The results confirm a good stability and predictive ability of the model. Dragon-based descriptors provide a very good description of the corrosion inhibition properties of the inhibitors. The results of the QSAR study were found to be consistent with the experimental data.Keywords: QSAR modeling study, corrosion inhibition, isatin derivatives, partial least square Abstrak Kajian hubungan aktiviti-struktur kuantitatif (QSAR) dilaksanakan ke atas 10 terbitan isatin yang dilaporkan diguna sebagai perencat kakisan. Perisian Dragon digunakan untuk mengira pemerihal molekul. Kaedah kuasa dua terkecil separa (PLS) digunakan untuk melaksanakan analisis regresi antara pemerihal dan keberkesanan perencatan kakisan (IE) terhadap perencat kakisan. Ramalan model QSAR dibangunkan dengan pekali kolerasi (r 2 cal ) bernilai 0.9676. Kesahan model dinilai melalui pengesahan dalaman dan luaran. Keputusan menunjukkan bahawa pekali regresi kesahan-silang (r 2 cv ) dan pekali regresi ramalan (r 2 pred ) adalah masing-masingnya 0.8163 dan 9189. Model tersebut digunakan untuk meramal IE bagi 10 terbitan isatin. Keputusan mengesahkan kestabilan dan kemampuan ramalan yang baik terhadap model. Pemerihal berasaskan Dragon memberi penerangan yang baik tentang sifat perencatan kakisan bagi perencat-perencat kakisan. Keputusan kajian QSAR ini adalah konsisten dengan data eksperimen.Kata kunci: kajian pemodelan QSAR, perencatan kakisan, terbitan isatin, kuasa dua terkecil separa

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Comparison of Adsorption Conformation of Comb‐Shaped Polycarboxylate on Tricalcium Aluminate (100) and Ettringite (100) Surfaces: A Molecular Dynamics Study

Zhao

Yang

Shu

et al. 2021

Advcd Theory and Sims

Self Cite

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The adsorption conformations of three comb‐shaped polycarboxylate (PCE) with different numbers of grafted side‐chains on the tricalcium aluminate (C3A) and ettringite surface is studied by all‐atom molecular dynamics (MD) simulations with INTERFACE‐PCFF forcefield. The similarity of absorbed PCEs on both surfaces is backbones of PCEs absorbed on the surface and the side‐chains extended to liquid phase. The difference is that side‐chains of PCEs keep a tilt angle with the C3A crystal but maintain parallel and closer to ettringite crystals. The absolute value of adsorption energy of PCEs on C3A surface is greater than that on ettringite surface, which indicate the stronger interaction between PCEs and C3A than ettringite. PCE with less side chains is favorable for the adsorption due to stronger electrostatic interaction with surface. Adsorption capacity and water‐reducing ability of PCEs are contradictory. Density of water near the solid–liquid interface is more severely decreased by PCE with more side chains. Correlation of the adsorption conformation of PCEs with the flow behaviors of fresh cement paste is summarized.

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Quantitative structure–activity relationship model for amino acids as corrosion inhibitors based on the support vector machine and molecular design

Cited by 138 publications

References 69 publications

Inhibition of the corrosion of carbon steel in HCl solution by methionine and its derivatives

Inhibition of the corrosion of carbon steel in HCl solution by methionine and its derivatives

Corrosion Inhibition of Q235a Steel in Acid Medium Using Isatin Derivatives: A Qsar Study

Comparison of Adsorption Conformation of Comb‐Shaped Polycarboxylate on Tricalcium Aluminate (100) and Ettringite (100) Surfaces: A Molecular Dynamics Study

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