Physisorption or chemisorption: Insight from AI computing model based on DFT, MC/MD-simulation for prediction of MOF-based inhibitor adsorption on Cu in brine solution
Nkechinyere Amaka Chikaodili, Cyril Sunday Ume, Patrick Chukwudi Nnaji, Nkem B. Iroha, Omar Dagdag, Joseph Okechukwu Ezeugo, Abhinay Thakur, Valentine Chikaodili Anadebe, Okechukwu Dominic Onukwuli
Topics & Concepts
PhysisorptionChemistryDensity functional theoryChemisorptionAdsorptionMolecular dynamicsCorrosion inhibitorCeriumMetal-organic frameworkComputational chemistryCorrosionMonte Carlo methodBrinePhysical chemistryOrganic chemistryStatisticsMathematicsMetal-Organic Frameworks: Synthesis and ApplicationsCorrosion Behavior and InhibitionMagnesium Oxide Properties and Applications