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Understanding the effect of temperature, concentration, and substrate material on CaCO3 scaling: Molecular dynamics simulations and density functional theory

Danni You, Hua Wang, Wen Sun, Lida Wang, Han Zhang, Xu Chen, Guichang Liu

2022Computational Materials Science25 citationsDOI

Topics & Concepts

ScalingMolecular dynamicsDensity functional theoryWork (physics)IonSubstrate (aquarium)Chemical physicsMaterials scienceChemistryMechanism (biology)ThermodynamicsStatistical physicsComputational chemistryPhysicsMathematicsOceanographyOrganic chemistryGeologyGeometryQuantum mechanicsCalcium Carbonate Crystallization and InhibitionMinerals Flotation and Separation TechniquesSpectroscopy and Quantum Chemical Studies
Understanding the effect of temperature, concentration, and substrate material on CaCO3 scaling: Molecular dynamics simulations and density functional theory | Litcius