Computational evaluation of multifunctional nanostructured inhibitors to control microbiologically influenced corrosion: DFT calculations and MD simulations
Sara Taghavi Kalajahi, Soheil Rezazadeh Mofradnia, Fatemeh Yazdian, Behnam Rasekh, Jaber Neshati, Lobat Taghavi
Topics & Concepts
Mulliken population analysisReactivity (psychology)CorrosionMoleculeOxideDensity functional theoryAdsorptionMolecular dynamicsMaterials sciencePopulationGrapheneCorrosion inhibitorNanoparticleNanomaterialsCopperComputational chemistryChemistryNanotechnologyPhysical chemistryOrganic chemistryComposite materialMetallurgyMedicineSociologyAlternative medicineDemographyPathologyCorrosion Behavior and InhibitionNanoparticles: synthesis and applicationsZnO doping and properties