Ab initio molecular dynamics description of proton transfer at water-tricalcium silicate interface
J. Claverie, Fabrice Bernard, João Manuel Marques Cordeiro, Siham Kamali-Bernard
Topics & Concepts
SilanolMolecular dynamicsDissociation (chemistry)Chemical physicsAdsorptionHydroxideAb initioSilicateProtonProtonationSelf-ionization of waterChemistryIonComputational chemistryMaterials sciencePhysical chemistryInorganic chemistryOrganic chemistryPhysicsCatalysisQuantum mechanicsSpectroscopy and Quantum Chemical StudiesIron oxide chemistry and applicationsClay minerals and soil interactions