Influence of interatomic potential and simulation procedures on the structures and properties of sodium aluminosilicate glasses from molecular dynamics simulations
Jayani Kalahe, Yohei Onodera, Yasuyuki Takimoto, Hiroyuki Hijiya, Madoka Ono, Katsuaki Miyatani, Shinji Kohara, Shingo Urata, Jincheng Du
Topics & Concepts
Molecular dynamicsInteratomic potentialAluminosilicateMaterials sciencePair potentialChemical physicsPotential energyCharge (physics)Neutron diffractionThermodynamicsChemistryComputational chemistryCrystal structureCrystallographyAtomic physicsPhysicsCatalysisBiochemistryQuantum mechanicsGlass properties and applicationsMaterial Dynamics and PropertiesClay minerals and soil interactions