Abstract. Classical Molecular Dynamics (MD) simulations have been performed to describe structural and dynamical properties of the water clusters forming around the Na+ and K+. The dynamics of K+ and Na+ was investigated for small water clusters [K(H2O)n]+ and [Na(H2O)n]+ (n = 3 - 8), isolated in gas phase following the structure transforma- tion through isomerizations between the accessible energy minima. The extent to which a classical molecular simulation accurately predicts prop- erties depends on the quality of the force field used to model the interac- tions in the fluid. This has been explored by exploiting the flexibility of the Improved Lennard-Jones (ILJ) function in describing the long-range interaction of ionic water systems.
Ion-Water Cluster Molecular Dynamics Using a Semiempirical Intermolecular Potential
FAGINAS LAGO, Maria Noelia;LAGANA', Antonio;LOMBARDI, Andrea
2015
Abstract
Abstract. Classical Molecular Dynamics (MD) simulations have been performed to describe structural and dynamical properties of the water clusters forming around the Na+ and K+. The dynamics of K+ and Na+ was investigated for small water clusters [K(H2O)n]+ and [Na(H2O)n]+ (n = 3 - 8), isolated in gas phase following the structure transforma- tion through isomerizations between the accessible energy minima. The extent to which a classical molecular simulation accurately predicts prop- erties depends on the quality of the force field used to model the interac- tions in the fluid. This has been explored by exploiting the flexibility of the Improved Lennard-Jones (ILJ) function in describing the long-range interaction of ionic water systems.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
