Atomistic simulations of ettringite and its aqueous interfaces: Structure and properties revisited with the modified ClayFF force field
Evgeny V. Tararushkin, V. V. Pisarev, Andrey G. Kalinichev
Topics & Concepts
EttringiteMolecular dynamicsAqueous solutionMaterials scienceForce field (fiction)Crystal (programming language)Portland cementCementCrystal structureChemistryThermodynamicsChemical physicsCrystallographyPhysical chemistryComposite materialComputational chemistryPhysicsComputer scienceQuantum mechanicsProgramming languageConcrete and Cement Materials ResearchMagnesium Oxide Properties and ApplicationsConcrete Properties and Behavior