The size-specific influence of alkali metal ions in the gradual transition from cluster rearrangement to solvation dynamics is investigated by means of molecular dynamics simulations for alkali metal cation␣hexafluorobenzene systems, M+␣ C6F6 (M = Na, K, Rb and Cs), surrounded by Ar atoms. To analyze such transition, different small aggregates of the M+␣C6F6␣ Arn (n = 1, ..., 30) type and M+␣C6F6 clusters solvated by about 500 Ar atoms are considered. The Ar␣C6F6 interaction contribution has been described using two different formalisms, based on the interaction decomposition in atom␣bond and in atom␣effective atom terms, which have been applied to study the small aggregates and to investigate the Ar solvated M+␣C6F6 clusters, respectively. The selectivity of the promoted phenomena from the M+ ion size and their dependence from the number of Ar atoms is characterized.
Ion Size Influence on the Ar Solvation Shells of M+ −C6F6 Clusters (M = Na, K, Rb, Cs)
FAGINAS LAGO, Maria Noelia
2012
Abstract
The size-specific influence of alkali metal ions in the gradual transition from cluster rearrangement to solvation dynamics is investigated by means of molecular dynamics simulations for alkali metal cation␣hexafluorobenzene systems, M+␣ C6F6 (M = Na, K, Rb and Cs), surrounded by Ar atoms. To analyze such transition, different small aggregates of the M+␣C6F6␣ Arn (n = 1, ..., 30) type and M+␣C6F6 clusters solvated by about 500 Ar atoms are considered. The Ar␣C6F6 interaction contribution has been described using two different formalisms, based on the interaction decomposition in atom␣bond and in atom␣effective atom terms, which have been applied to study the small aggregates and to investigate the Ar solvated M+␣C6F6 clusters, respectively. The selectivity of the promoted phenomena from the M+ ion size and their dependence from the number of Ar atoms is characterized.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
