Molecular dynamics simulation of NH4+-smectite interlayer hydration: Influence of layer charge density and location
Chenliang Peng, Guanshi Wang, Chunlei Zhang, Lei Qin, Xia Zhu, Sihai Luo
Topics & Concepts
Molecular dynamicsCharge densityChemistryDiffusionSurface chargeChemical physicsIonAluminosilicateOctahedronCrystallographyMonolayerClay mineralsSolvation shellMineralogyComputational chemistryPhysical chemistryCrystal structureSolvationThermodynamicsOrganic chemistryBiochemistryPhysicsQuantum mechanicsCatalysisClay minerals and soil interactionsSoil and Unsaturated FlowIron oxide chemistry and applications