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Multiscale computational modeling of phytochemicals for iron corrosion inhibition: Bridging DFT, SCC-DFTB, and molecular dynamics for eco-friendly solutions

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Al-Azhar University – Gaza
Wazzan N.; Obot I.B.; Lgaz H.; Safi Z.; Al-Qurashi O.
Wazzan, Nuha (36155094500); Obot, I.B. (15027292200); Lgaz, Hassane (56707358100); Safi, Zaki (16199979600); Al-Qurashi, Ohoud (57190607165)
36155094500; 15027292200; 56707358100; 16199979600; 57190607165
2024
Journal of Molecular Liquids
Multiscale computational modeling of phytochemicals for iron corrosion inhibition: Bridging DFT, SCC-DFTB, and molecular dynamics for eco-friendly solutions
406
Elsevier B.V.
125070
King Abdulaziz University, Chemistry Department, Faculty of Science, P.O Box 42805, Jeddah, 21589, Saudi Arabia; Interdisciplinary Research Center for Advanced Materials, King Fahd University of Petroleum and Minerals, Dhahran, 31261, Saudi Arabia; Innovative Durable Building and Infrastructure Research Center, Center for Creative Convergence Education, Hanyang University ERICA, 55 Hanyangdaehak-ro, Sangrok-gu, Gyeonggi-do, Ansan-si, 15588, South Korea; Chemistry Department, Faculty of Science, Al Azhar University-Gaza, Gaza, P.O. box 1277, Gaza, Palestine; Chemistry Department, Faculty of Science, University of Jeddah, Jeddah, Saudi Arabia
Wazzan N., King Abdulaziz University, Chemistry Department, Faculty of Science, P.O Box 42805, Jeddah, 21589, Saudi Arabia; Obot I.B., Interdisciplinary Research Center for Advanced Materials, King Fahd University of Petroleum and Minerals, Dhahran, 31261, Saudi Arabia; Lgaz H., Innovative Durable Building and Infrastructure Research Center, Center for Creative Convergence Education, Hanyang University ERICA, 55 Hanyangdaehak-ro, Sangrok-gu, Gyeonggi-do, Ansan-si, 15588, South Korea; Safi Z., Chemistry Department, Faculty of Science, Al Azhar University-Gaza, Gaza, P.O. box 1277, Gaza, Palestine; Al-Qurashi O., Chemistry Department, Faculty of Science, University of Jeddah, Jeddah, Saudi Arabia
N. Wazzan; King Abdulaziz University, Chemistry Department, Faculty of Science, Jeddah, P.O Box 42805, 21589, Saudi Arabia; email: nwazzan@kau.edu.sa
28
10.1016/j.molliq.2024.125070
Density Functional Theory; Eco-friendly Inhibitor; Iron Surface; Molecular Dynamics; Phytochemicals; SCC-DFTB Simulations
Chemical bonds; Computation theory; Computational chemistry; Corrosion inhibitors; Corrosion prevention; Corrosion protection; Density functional theory; Deterioration; Environmental protection; Iron; Caffeic acids; Chicoric acids; Density-functional tight-binding; Density-functional-theory; Eco-friendly; Eco-friendly inhibitor; Iron surface; Phytochemical; Self consistent charges; Self-consistent-charge density-functional tight-binding simulation; Molecular dynamics