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Unravelling the adsorption mechanism of phenol on zinc oxide at various coverages via statistical physics, artificial neural network modeling and ab initio molecular dynamics

Younes Dehmani, Juliette Lainé, Ayoub Daouli, Lotfi Sellaoui, Adrián Bonilla‐Petriciolet, Taibi Lamhasni, Sadik Abouarnadasse, Michaël Badawi

2022Chemical Engineering Journal49 citationsDOI

Topics & Concepts

AdsorptionAb initioZincPhenolComputational chemistryMolecular dynamicsChemistryMoleculeChemical physicsHydrogen bondMaterials sciencePhysical chemistryThermodynamicsOrganic chemistryPhysicsElectrostatics and Colloid InteractionsWater Quality Monitoring and Analysis
Unravelling the adsorption mechanism of phenol on zinc oxide at various coverages via statistical physics, artificial neural network modeling and ab initio molecular dynamics | Litcius