Journal of the Chinese Ceramic Society, Volume. 53, Issue 1, 225(2025)
Research Progress on Molecular Dynamics Simulation of Steel Corrosion Inhibitors
[1] [1] LI K J, ZHENG H B, LU J X, et al. Role of encapsulated corrosion inhibitor on the anti-corrosion performance of reinforcing steel in lightweight concrete[J]. Cem Concr Compos, 2024, 146: 105388.
[2] [2] CHEN M Z, WEI Y N, ZHENG H B, et al. Ca-LDH-modified cementitious coating to enhance corrosion resistance of steel bars[J]. J Build Eng, 2022, 51: 104301.
[3] [3] XU Z P, WU Y C, ZHANG Z M, et al. A review on the research progress of LDHs as corrosion inhibitors for reinforced concrete[J]. J Build Eng, 2023, 70: 106303.
[4] [4] BOLZONI F, BRENNA A, ORMELLESE M. Recent advances in the use of inhibitors to prevent chloride-induced corrosion in reinforced concrete[J]. Cem Concr Res, 2022, 154: 106719.
[5] [5] JAMES A, BAZARCHI E, CHINIFORUSH A A, et al. Rebar corrosion detection, protection, and rehabilitation of reinforced concrete structures in coastal environments: A review[J]. Constr Build Mater, 2019, 224: 1026-1039.
[6] [6] DAS J K, PRADHAN B. Study on influence of nitrite and phosphate based inhibiting admixtures on chloride interaction, rebar corrosion, and microstructure of concrete subjected to different chloride exposures[J]. J Build Eng, 2022, 50: 104192.
[7] [7] LIU Z C, ZHANG F R, LI X, et al. Improved corrosion inhibition of calcium disodium EDTA for mild steel in chloride-contaminated concrete pore solution[J]. Cem Concr Compos, 2023, 140: 105075.
[8] [8] GUAN X D, SHI J J. Protection of galvanized steel using benzotriazole as a corrosion inhibitor in simulated concrete pore solution and alkali-activated fly ash solution[J]. Cem Concr Compos, 2023, 136: 104880.
[9] [9] CASTALDO R, DE LUNA M S, SIVIELLO C, et al. On the acid-responsive release of benzotriazole from engineered mesoporous silica nanoparticles for corrosion protection of metal surfaces[J]. J Cult Herit, 2020, 44: 317-324.
[10] [10] YANG H, XIONG C S, LIU X Y, et al. Application of layered double hydroxides (LDHs) in corrosion resistance of reinforced concrete-state of the art[J]. Constr Build Mater, 2021, 307: 124991.
[11] [11] WANG D Q, MING J, SHI J J. Enhanced corrosion resistance of rebar in carbonated concrete pore solutions by Na2HPO4 and benzotriazole[J]. Corros Sci, 2020, 174: 108830.
[13] [13] PURNIMA, GOYAL S, LUXAMI V. Exploring the corrosion inhibition mechanism of Serine (Ser) and Cysteine (Cys) in alkaline concrete pore solution simulating carbonated environment[J]. Constr Build Mater, 2023, 384: 131433.
[14] [14] BASHIR S, SHARMA V, LGAZ H, et al. The inhibition action of analgin on the corrosion of mild steel in acidic medium: A combined theoretical and experimental approach[J]. J Mol Liq, 2018, 263: 454-462.
[15] [15] SINGH A, PRAMANIK T, KUMAR A, et al. Phenobarbital: A new and effective corrosion inhibitor for mild steel in 1 M HCl solution[J]. Asian J Chem, 2013, 25(17): 9808-9812.
[16] [16] LIU C X, LIU Y P, XIA Z H, et al. Coconut coir dust extract as a novel green corrosion inhibitor for carbon steel in the chloride-contaminated concrete pore solution[J]. J Build Eng, 2024, 82: 108194.
[17] [17] SINGH A, ANSARI K R, ABDELRAHIM S K, et al. Potential application of Ginkgo biloba extract as a green corrosion inhibitor for carbon steel reinforcement in chloride-polluted simulated concrete pore solution[J]. Process Saf Environ Prot, 2024, 186: 819-832.
[18] [18] GHARIEB M, ABOUTALEB S A, DOKAILA A M, et al. Impact of combined organic chemical inhibitor on mechanical properties of cement pastes and steel reinforcement corrosion in concrete upon exposure to aggressive environment[J]. Constr Build Mater, 2024, 420: 135567.
[19] [19] HU J F, LIU W. Chitosan/tannic acid phenamine networks-hollow mesoporous silica capsules with reversible pH response: Controlled-releasing amino acid derivatives as “green” corrosion inhibitor[J]. Carbohydr Polym, 2023, 320: 121244.
[20] [20] MENG Y Y, LI S X, ZHANG Z. Inhibition performance of uniconazole on steel corrosion in simulated concrete pore solution: An eco-friendly way for steel protection[J]. Heliyon, 2024, 10(3): e24688.
[24] [24] TRAN D T, LEE H S, SINGH J K. Influence of phosphate ions on passive film formation in amino acid-containing concrete pore solutions with chloride ions[J]. J Build Eng, 2023, 66: 105834.
[25] [25] YANG Q R, HONG S X, LIU W J, et al. Unveiling the corrosion inhibition mechanisms of Anion-Mediated LDH nanopores on water and ion transport by molecular dynamics simulations[J]. J Mol Liq, 2024, 403: 124868.
[26] [26] ZHI F F, JIANG L H, JIN M, et al. Inhibition effect and mechanism of polyacrylamide for steel corrosion in simulated concrete pore solution[J]. Constr Build Mater, 2020, 259: 120425.
[27] [27] LONG W J, LI X Q, ZHENG S Y, et al. A novel effective carbon dots-based inhibitor for carbon steel against chloride corrosion: From inhibition behavior to mechanism[J]. Carbon, 2024, 218: 118708.
[30] [30] LI L Y, LIU Z, QI R H. Molecular dynamics simulations in hydrogel research and its applications in energy utilization: A review[J]. Energy Rev, 2024, 3(3): 100072.
[32] [32] KAMARUZZAMAN W M I W M, SHAIFUDIN M S, NASIR N A M, et al. Experimental, DFT and molecular dynamic simulation of Andrographis paniculata as corrosion inhibitor for mild steel in artificial seawater[J]. Mater Chem Phys, 2024, 312: 128642.
[33] [33] XU Z M, ZHAO Y, YAN Y Y, et al. Corrosion properties of sodium carboxymethyl cellulose on metal surface base on molecular dynamics simulation[J]. Comput Mater Sci, 2023, 228: 112295.
[34] [34] WAZZAN N, OBOT I B, LGAZ H, et al. Multiscale computational modeling of phytochemicals for iron corrosion inhibition: Bridging DFT, SCC-DFTB, and molecular dynamics for eco-friendly solutions[J]. J Mol Liq, 2024, 406: 125070.
[35] [35] YAN Y G, WANG X, ZHANG Y, et al. Molecular dynamics simulation of corrosive species diffusion in imidazoline inhibitor films with different alkyl chain length[J]. Corros Sci, 2013, 73: 123-129.
[36] [36] WANG X W, GUO H X, CAI S, et al. Expired antihypertensive drugs as eco-friendly and efficient corrosion inhibitors for carbon steel in CO2-saturated oilfield water: Experimental and theoretical approaches[J]. J Mol Struct, 2023, 1294: 136555.
[38] [38] BHARDWAJ N, SHARMA P, GUO L, et al. Molecular dynamic simulation, quantum chemical calculation and electrochemical behaviour of Punica granatum peel extract as eco-friendly corrosion inhibitor for stainless steel (SS-410) in acidic medium[J]. J Mol Liq, 2022, 346: 118237.
[39] [39] GUO L, OBOT I B, ZHENG X W, et al. Theoretical insight into an empirical rule about organic corrosion inhibitors containing nitrogen, oxygen, and sulfur atoms[J]. Appl Surf Sci, 2017, 406: 301-306.
[40] [40] WU R L, QIU X L, SHI Y Q, et al. Molecular dynamics simulation of the atomistic monolayer structures of N-acyl amino acid-based surfactants[J]. Mol Simul, 2017, 43(7): 491-501.
[41] [41] DING H, SHEN X, CHEN C, et al. Molecular dynamics simulations of simple aromatic compounds adsorption on single-walled carbon nanotubes[J]. RSC Adv, 2016, 6(84): 80972-80980.
[44] [44] WANG Z T, GUO K L, WANG C L, et al. Molecular dynamics study of liquid sodium film evaporation and condensation by Lennard-Jones potential[J]. Nucl Eng Technol, 2022, 54(8): 3117-3129.
[47] [47] SENFTLE T P, HONG S, ISLAM M M, et al. The ReaxFF reactive force-field: Development, applications and future directions[J]. NPJ Comput Mater, 2016, 2: 15011.
[48] [48] SCHMID N, CHRIST C D, CHRISTEN M, et al. Architecture, implementation and parallelisation of the GROMOS software for biomolecular simulation[J]. Comput Phys Commun, 2012, 183(4): 890-903.
[49] [49] KONY D, DAMM W, STOLL S, et al. An improved OPLS-AA force field for carbohydrates[J]. J Comput Chem, 2002, 23(15): 1416-1429.
[50] [50] YANG X M, LIU Q, MA Y F, et al. Molecular dynamics study on the kinematic viscosity, density and structure of fuel blends containing n-decane and biofuel compound of ethyl decanoate or ethyl dodecanoate[J]. J Mol Liq, 2023, 379: 121680.
[51] [51] SHEN F M, LIU G J, LIU C, et al. Corrosion and oxidation on iron surfaces in chloride contaminated electrolytes: Insights from ReaxFF molecular dynamic simulations[J]. J Mater Res Technol, 2024, 29: 1305-1312.
[52] [52] SUN H. Force field for computation of conformational energies, structures, and vibrational frequencies of aromatic polyesters[J]. J Comput Chem, 1994, 15(7): 752-768.
[53] [53] SUN H, JIN Z, YANG C W, et al. COMPASS II: Extended coverage for polymer and drug-like molecule databases[J]. J Mol Model, 2016, 22(2): 47.
[54] [54] LI Y, XU W Q, LI H Z, et al. Corrosion inhibition mechanism of Xanthium sibiricum inhibitor and its comprehensive effect on concrete performance: Experimental analysis and theoretical calculation[J]. Constr Build Mater, 2022, 348: 128672.
[56] [56] HARIS N I N, SOBRI S, YUSOF Y A, et al. An overview of molecular dynamic simulation for corrosion inhibition of ferrous metals[J]. Metals, 2020, 11(1): 46.
[57] [57] KIM S. Issues on the choice of a proper time step in molecular dynamics[J]. Phys Procedia, 2014, 53: 60-62.
[58] [58] FARAHATI R, MOUSAVI-KHOSHDEL S M, GHAFFARINEJAD A, et al. Experimental and computational study of penicillamine drug and cysteine as water-soluble green corrosion inhibitors of mild steel[J]. Prog Org Coat, 2020, 142: 105567.
[59] [59] TAN J H, GUO L, WU D, et al. Electrochemical and computational investigations on the corrosion inhibition of X65 steel by 2-phenylbenzimidazole in H2SO4 solution[J]. Int J Electrochem Sci, 2020, 15(9): 8837-8848.
[60] [60] BERRISSOUL A, OUARHACH A, BENHIBA F, et al. Evaluation of Lavandula mairei extract as green inhibitor for mild steel corrosion in 1M HCl solution. Experimental and theoretical approach[J]. J Mol Liq, 2020, 313: 113493.
[61] [61] BAHRAQ A A, OBOT I B, AL-OSTA M A, et al. Molecular simulations of anticorrosion behavior of inhibitors for steel in concrete: A review on recent advances and progress[J]. Constr Build Mater, 2024, 412: 134808.
[62] [62] POUR-ALI S, HEJAZI S. Tiazofurin drug as a new and non-toxic corrosion inhibitor for mild steel in HCl solution: Experimental and quantum chemical investigations[J]. J Mol Liq, 2022, 354: 118886.
[63] [63] PRADIPTA I, KONG D, TAN J B L. Natural organic antioxidants from green tea inhibit corrosion of steel reinforcing bars embedded in mortar[J]. Constr Build Mater, 2019, 227: 117058.
[64] [64] HANG M Y, ZHOU X B, WANG J C, et al. Corrosion behavior and mechanism analysis of triethanolamine and imidazoline in the simulated pore solution of concrete[J]. Case Stud Constr Mater, 2023, 18: e01907.
[65] [65] SUBBIAH K, LEE H S, MANDAL S, et al. Conifer cone (pinus resinosa) as a green corrosion inhibitor for steel rebar in chloride-contaminated synthetic concrete pore solutions[J]. ACS Appl Mater Interfaces, 2021, 13(36): 43676-43695.
[66] [66] HU J, ZHU Y Y, HANG J Z, et al. The effect of organic core-shell corrosion inhibitors on corrosion performance of the reinforcement in simulated concrete pore solution[J]. Constr Build Mater, 2021, 267: 121011.
[67] [67] ZHOU X C, LI M, GUAN X D, et al. Insights into the enhanced corrosion resistance of carbon steel in a novel low-carbon concrete with red mud and phytic acid[J]. Corros Sci, 2023, 211: 110903.
[68] [68] XU W T, WEI J X, YANG Z G, et al. Feasibility and corrosion inhibition efficacy of zeolite-supported lauric acid imidazoline as corrosion inhibitor in cementitious mortar[J]. Constr Build Mater, 2020, 250: 118861.
[69] [69] HSISSOU R, AZOGAGH M, BENHIBA F, et al. Insight of development of two cured epoxy polymer composite coatings as highly protective efficiency for carbon steel in sodium chloride solution: DFT, RDF, FFV and MD approaches[J]. J Mol Liq, 2022, 360: 119406.
[70] [70] FENG L J, YANG H Y, WANG F H. Experimental and theoretical studies for corrosion inhibition of carbon steel by imidazoline derivative in 5% NaCl saturated Ca(OH)2 solution[J]. Electrochim Acta, 2011, 58: 427-436.
[71] [71] BOSKI P, KIEJNA A. Structural, electronic, and magnetic properties of bcc iron surfaces[J]. Surf Sci, 2007, 601(1): 123-133.
[72] [72] HAQUE J, SRIVASTAVA V, QURAISHI M A, et al. Polar group substituted imidazolium zwitterions as eco-friendly corrosion inhibitors for mild steel in acid solution[J]. Corros Sci, 2020, 172: 108665.
[73] [73] ZHANG F, TANG Y M, CAO Z Y, et al. Performance and theoretical study on corrosion inhibition of 2-(4-pyridyl)-benzimidazole for mild steel in hydrochloric acid[J]. Corros Sci, 2012, 61: 1-9.
[74] [74] XIONG L P, WANG P J, HE Z Y, et al. Corrosion behaviors of Q235 carbon steel under imidazoline derivatives as corrosion inhibitors: Experimental and computational investigations[J]. Arab J Chem, 2021, 14(2): 102952.
[75] [75] MEI K Z, HE Z M, YI B, et al. Study on electrochemical characteristics of reinforced concrete corrosion under the action of carbonation and chloride[J]. Case Stud Constr Mater, 2022, 17: e01351.
[76] [76] MUNDRA S, CRIADO M, BERNAL S A, et al. Chloride-induced corrosion of steel rebars in simulated pore solutions of alkali-activated concretes[J]. Cem Concr Res, 2017, 100: 385-397.
[77] [77] VERMA C, LGAZ H, VERMA D K, et al. Molecular dynamics and Monte Carlo simulations as powerful tools for study of interfacial adsorption behavior of corrosion inhibitors in aqueous phase: A review[J]. J Mol Liq, 2018, 260: 99-120.
[78] [78] WANG F J, XIN Z Y, WANG Y C, et al. Inhibition mechanisms of HAIB on Q235 rebar in the simulated concrete pore solution[J]. J Build Eng, 2023, 72: 106565.
[79] [79] NADERI R, BAUTISTA A, VELASCO F, et al. Use of licorice plant extract for controlling corrosion of steel rebar in chloride-polluted concrete pore solution[J]. J Mol Liq, 2022, 346: 117856.
[80] [80] NADERI R, BAUTISTA A, VELASCO F, et al. Green corrosion inhibition for carbon steel reinforcement in chloride-polluted simulated concrete pore solution using Urtica Dioica extract[J]. J Build Eng, 2022, 58: 105055.
[81] [81] LI E T, LIU S L, LUO F, et al. Amino acid imidazole ionic liquids as green corrosion inhibitors for mild steel in neutral media: Synthesis, electrochemistry, surface analysis and theoretical calculations[J]. J Electroanal Chem, 2023, 944: 117650.
[83] [83] DIAMANTI M V, PREZ ROSALES E A, RAFFAINI G, et al. Molecular modelling and electrochemical evaluation of organic inhibitors in concrete[J]. Corros Sci, 2015, 100: 231-241.
[84] [84] XU P Z, ZHOU J, LI G G, et al. Corrosion inhibition efficiency of compound nitrite with D-sodium gluconate on carbon steel in simulated concrete pore solution[J]. Constr Build Mater, 2021, 288: 123101.
[85] [85] LI J F, ZHANG X H, ZHANG A M, et al. ReaxFF based molecular dynamics simulation of ethyl butyrate in pyrolysis and combustion[J]. Chem Eng Sci, 2024, 284: 119528.
[86] [86] FANG Z C, FAN H A, ZHAO X Z, et al. Unveiling the nature of glucose hydrogenation over Raney Ni: DFT and AIMD simulations[J]. Appl Catal A Gen, 2023, 667: 119462.
[87] [87] RAHMANZADEH A, REZVANI M, DARVISH GANJI M, et al. Corrosion protection performance of Laurhydrazide N’-propan-3-one (LHP) adsorbed on zinc surface: A DFT-MD simulation investigation[J]. Mater Today Commun, 2023, 36: 106946.
[88] [88] RAHMANI M H, DEHGHANI A, SALAMATI M, et al. Mango extract behavior as a potent corrosion inhibitor against simulated chloride-contaminated concrete pore solution; coupled experimental and computer modeling studies[J]. J Ind Eng Chem, 2024, 130: 368-381.
[89] [89] SONG Z J, LIU L, GUO M Z, et al. Inhibition performance of extract reinforcement corrosion inhibitor from waste Platanus acerifolia leaves in simulated concrete pore solution[J]. Case Stud Constr Mater, 2024, 20: e02992.
[90] [90] SUBBIAH K, LEE H S, AL-HADEETHI M R, et al. Assessment of the inhibitive performance of a hydrazone derivative for steel rebar in a simulated concrete medium: Establishing the inhibition mechanism at an experimental and theoretical level[J]. Chem Eng J, 2023, 458: 141347.
[91] [91] SUBBIAH K, LEE H S, AL-HADEETHI M R, et al. Unraveling the anti-corrosion mechanisms of a novel hydrazone derivative on steel in contaminated concrete pore solutions: An integrated study[J]. J Adv Res, 2024, 58: 211-228.
[92] [92] VOROBYOVA V, SKIBA M, DZHYNDZHOIAN V, et al. Evaluating the synergistic effect of peach pomace extract and organosilane on corrosion inhibition of steel in industrial water media[J]. Inorg Chem Commun, 2023, 153: 110773.
[93] [93] WEN Y, MA X M, CAI Y X, et al. Corrosion inhibition mechanism of vitamins on steel bars in chloride environments: Experimental analysis and quantum chemical calculation[J]. Constr Build Mater, 2023, 406: 133424.
[94] [94] JIANG S B, JIANG L H, WANG Z Y, et al. Deoxyribonucleic acid as an inhibitor for chloride-induced corrosion of reinforcing steel in simulated concrete pore solutions[J]. Constr Build Mater, 2017, 150: 238-247.
[95] [95] AKROM M, RUSTAD S, SAPUTRO A G, et al. Data-driven investigation to model the corrosion inhibition efficiency of Pyrimidine-Pyrazole hybrid corrosion inhibitors[J]. Comput Theor Chem, 2023, 1229: 114307.
[96] [96] ABD EL-LATEEF H M, KHALAF M M, GOUDA M, et al. Novel water-soluble organoselenocyanates and symmetrical diselenides tethered N-succinanilate and N-maleanilate as corrosion inhibitors for reinforced steel in the simulated concrete pore solution[J]. Constr Build Mater, 2023, 366: 130135.
[97] [97] SUNDARAM R G, VENGATESH G, SUNDARAVADIVELU M. Surface morphological and quantum chemical studies of some expired drug molecules as potential corrosion inhibitors for mild steel in chloride medium[J]. Surf Interfaces, 2021, 22: 100841.
[98] [98] VOROBYOVA V, SIKORSKY O, SKIBA M, et al. Quebracho tannin as corrosion inhibitor in neutral media and novel rust conversion agent for enhanced corrosion protection[J]. S Afr N J Chem Eng, 2023, 44: 68-80.
[99] [99] RAMEZANZADEH M, BAHLAKEH G, SANAEI Z, et al. Studying the Urtica dioica leaves extract inhibition effect on the mild steel corrosion in 1 M HCl solution: Complementary experimental, ab initio quantum mechanics, Monte Carlo and molecular dynamics studies[J]. J Mol Liq, 2018, 272: 120-136.
[100] [100] AGRAWAL A, CHOUDHARY A. Deep materials informatics: Applications of deep learning in materials science[J]. MRS Commun, 2019, 9(3): 779-792.
[101] [101] HAN P, QIAO G F, OU J P. Corrosion kinetic characteristics of carbon steel in thermodynamically determined simulated concrete pore solutions driven by the coupling action of Cl- and CO2, as well as alternating polarization[J]. Constr Build Mater, 2023, 398: 132506.
[102] [102] ZHU P R, LIU M M. Non-uniform Corrosion Mechanism and residual life forecast of marine engineering concrete reinforcement[J]. J Eng Res, 2023, 11(2): 100053.
[103] [103] SER C T, UVELA P, WONG M W. Prediction of corrosion inhibition efficiency of pyridines and quinolines on an iron surface using machine learning-powered quantitative structure-property relationships[J]. Appl Surf Sci, 2020, 512: 145612.
[104] [104] LEGRAIN F, CARRETE J, VAN ROEKEGHEM A, et al. Materials screening for the discovery of new half-heuslers: Machine learning versus ab initio methods[J]. J Phys Chem B, 2018, 122(2): 625-632.
[105] [105] GALVO T L P, FERREIRA I, KUZNETSOVA A, et al. CORDATA: An open data management web application to select corrosion inhibitors[J]. NPJ Mater Degrad, 2022, 6: 48.
[106] [106] KHALED K F, MEL-SHERIK A. Validation of a predictive model for corrosion inhibition of API 5L X60 steel in chloride solution[J]. Int J Electrochem Sci, 2016, 11(3): 2377-2391.
[107] [107] AKROM M, RUSTAD S, KRESNO DIPOJONO H. Machine learning investigation to predict corrosion inhibition capacity of new amino acid compounds as corrosion inhibitors[J]. Results Chem, 2023, 6: 101126.
[108] [108] HE H J, SHUANG E, AI L, et al. Exploiting machine learning for controlled synthesis of carbon dots-based corrosion inhibitors[J]. J Clean Prod, 2023, 419: 138210.
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LI Weihua, CHEN Duowen, FU Quanming, CHEN Jihao, ZHENG Haibing, CHEN Aijiu. Research Progress on Molecular Dynamics Simulation of Steel Corrosion Inhibitors[J]. Journal of the Chinese Ceramic Society, 2025, 53(1): 225
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Received: Jun. 25, 2024
Accepted: Jan. 10, 2025
Published Online: Jan. 10, 2025
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