the slope of MSD plot.
In the same context, the free volume inside an inhibitor film can also be determined from MD simulations. It has been confirmed that the diffusion of particles inside an inhibitor film that has large cavities can be very high, while that with lower cavities can hinder their diffusion [74, 76].
The application of atomistic simulations in corrosion inhibition studies is reviewed in Chapter 4 of this book.
Acknowledgments
This research was supported by basic science research program through the National Research Foundation (NRF) of Korea funded by the Ministry of Science, ICT and Future Planning (No. 2015R1A5A1037548).
Suggested Reading
1 Lewars, E. (2016). Computational chemistry. In: Introduction to the Theory and Applications of Molecular and Quantum Mechanics, 3ee, 318. Springer.
2 Cramer, C.J. (2013). Essentials of Computational Chemistry: theories and Models. John Wiley & Sons.
3 Satoh, A. (2010). Introduction to Practice of Molecular Simulation: Molecular Dynamics, Monte Carlo, Brownian dynamics, Lattice Boltzmann and Dissipative Particle Dynamics. Elsevier.
4 Rapaport, D.C. (2004). The Art of Molecular Dynamics Simulation. Cambridge University Press.
5 Marx, D. and Hutter, J. (2009). Ab initio Molecular Dynamics: Basic Theory and Advanced Methods. Cambridge University Press.
References
1 1 Leimkuhler, B. and Matthews, C. (2016). Molecular Dynamics. Springer.
2 2 Hollingsworth, S.A. and Dror, R.O. (2018). Molecular dynamics simulation for all. Neuron 99: 1129–1143.
3 3 Pareek, S., Jain, D., Hussain, S. et al. (2019). A new insight into corrosion inhibition mechanism of copper in aerated 3.5 wt.% NaCl solution by eco‐friendly Imidazopyrimidine Dye: experimental and theoretical approach. Chemical Engineering Journal 358: 725–742.
4 4 Zhang, X.Y., Kang, Q.X., and Wang, Y. (2018). Theoretical study of N‐thiazolyl‐2‐cyanoacetamide derivatives as corrosion inhibitor for aluminum in alkaline environments. Computational and Theoretical Chemistry 1131: 25–32.
5 5 Yan, Y., Dai, L., Zhang, L.H. et al. (2018). Investigation on the corrosion inhibition of two newly‐synthesized thioureas to mild steel in 1 mol/L HCl solution. Research on Chemical Intermediates 44: 3437–3454.
6 6 Chafiq, M., Chaouiki, A., Al‐Hadeethi, M.R. et al. (2020). A joint experimental and theoretical investigation of the corrosion inhibition behavior and mechanism of hydrazone derivatives for mild steel in HCl solution. Colloids and Surfaces A: Physicochemical and Engineering Aspects 610: 125744.
7 7 Rbaa, M., Dohare, P., Berisha, A. et al. (2020). New Epoxy sugar based glucose derivatives as eco friendly corrosion inhibitors for the carbon steel in 1.0 M HCl: Experimental and theoretical investigations. Journal of Alloys and Compounds 833: 154949.
8 8 Gouron, A., Le Mapihan, K., Camperos, S. et al. (2018). New insights in self‐assembled monolayer of imidazolines on iron oxide investigated by DFT. Applied Surface Science 456: 437–444.
9 9 Belghiti, M.E., Echihi, S., Mahsoune, A. et al. (2018). Piperine derivatives as green corrosion inhibitors on iron surface; DFT, Monte Carlo dynamics study and complexation modes. Journal of Molecular Liquids 261: 62–75.
10 10 Dagdag, O., El Harfi, A., Cherkaoui, O. et al. (2019). Rheological, electrochemical, surface, DFT and molecular dynamics simulation studies on the anticorrosive properties of new epoxy monomer compound for steel in 1 M HCl solution. RSC Advances 9: 4454–4462.
11 11 Chafiq, M., Chaouiki, A., Lgaz, H. et al. (2020). Synthesis and corrosion inhibition evaluation of a new schiff base hydrazone for mild steel corrosion in HCl medium: electrochemical, DFT, and molecular dynamics simulations studies. Journal of Adhesion Science and Technology 34 (12): 1283–1314.
12 12 Khalil, S.M., Ali‐Shattle, E.E., and Ali, N.M. (2013). A theoretical study of carbohydrates as corrosion inhibitors of iron. Zeitschrift für Naturforschung A 68: 581–586.
13 13 Saha, S.K. and Banerjee, P. (2015). A theoretical approach to understand the inhibition mechanism of steel corrosion with two aminobenzonitrile inhibitors. RSC Advances 5: 71120–71130.
14 14 Rahmani, R., Boukabcha, N., Chouaih, A. et al. (2018). On the molecular structure, vibrational spectra, HOMO‐LUMO, molecular electrostatic potential, UV–Vis, first order hyperpolarizability, and thermodynamic investigations of 3‐(4‐chlorophenyl)‐1‐(1yridine‐3‐yl) prop‐2‐en‐1‐one by quantum chemistry calculations. Journal of Molecular Structure 1155: 484–495.
15 15 Chaouiki, A., Lgaz, H., Chung, I.‐M. et al. (2018). Understanding corrosion inhibition of mild steel in acid medium by new benzonitriles: Insights from experimental and computational studies. Journal of Molecular Liquids 266: 603–616.
16 16 Peason, R. (1997). Chemical Hardness: Applications from Molecules to Solids (ed. R.G. Pearson). Weinheim: Wiley‐VCH https://doi.org/10.1002/3527606173.
17 17 Pearson, R.G. (1963). Hard and soft acids and bases. Journal of the American Chemical Society 85: 3533–3539.
18 18 Kovačević, N. and Kokalj, A. (2011). Analysis of molecular electronic structure of imidazole‐and benzimidazole‐based inhibitors: a simple recipe for qualitative estimation of chemical hardness. Corrosion Science 53: 909–921.
19 19 Koopmans, T. (1933). Ordering of wave functions and eigenenergies to the individual electrons of an atom. Physica 1: 104–113.
20 20 Hohenberg, P. and Kohn, W. (1964). Inhomogeneous electron gas. Physical Review 136: B864.
21 21 Hohenberg, P. and Kohn, W. (1964). Density functional theory (DFT). Physical Review 136: B864.
22 22 Withnall, R., Chowdhry, B.Z., Bell, S., and Dines, T.J. (2007). Computational chemistry using modern electronic structure methods. Journal of Chemical Education 84: 1364.
23 23 Kohn, W. and Sham, L.J. (1965). Self‐consistent equations including exchange and correlation effects. Physical Review 140: A1133.
24 24 Slater, J.C. (1951). A simplification of the Hartree‐Fock method. Physical Review 81: 385.
25 25 Obot, I., Macdonald, D., and Gasem, Z. (2015). Density functional theory (DFT) as a powerful tool for designing new organic corrosion inhibitors. Part 1: an overview. Corrosion Science 99: 1–30.
26 26 Lee, C., Yang, W., and Parr, R.G. (1988). Development of the Colle‐Salvetti correlation‐energy formula into a functional of the electron density. Physical Review B 37: 785.
27 27 Sure, R. and Grimme, S. (2013). Corrected small basis set Hartree‐Fock method for large systems. Journal of Computational Chemistry 34: 1672–1685.
28 28 Inada, Y. and Orita, H. (2008). Efficiency of numerical basis sets for predicting the binding energies of hydrogen bonded complexes: evidence of small basis set superposition error compared to Gaussian basis sets. Journal of Computational Chemistry 29: 225–232.
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