Molecular dynamics simulation of NH4-montmorillonite interlayer hydration: Structure, energetics, and dynamics
Chenliang Peng, Guanshi Wang, Lei Qin, Sihai Luo, Fanfei Min, Xia Zhu
Topics & Concepts
Molecular dynamicsSolvation shellChemistryIonHydrateMontmorilloniteAdsorptionAqueous solutionChemical physicsAmmoniumHydration energyHydrogen bondInorganic chemistryInteraction energyCrystallographyMoleculeSolvationPhysical chemistryComputational chemistryOrganic chemistrySoil and Unsaturated FlowClay minerals and soil interactionsGroundwater flow and contamination studies