Molecular dynamics simulation of gas phase ion cluster formation

The structure, energetics, and dynamics of gas phase cluster ions formed by the collision between an atomic ion, Cst, and a neutral molecular cluster, have been characterized using molecular dynamics simulations. These studie s have shown that cluster ions stabilize by evaporative cooling, i.e. the l oss of a molecule, to dissipate excess internal energy within the nascent c luster ion. Particular emphasis has been placed on characterizing the distr ibution of internal energy within the cluster ion and how subsequent evapor ative steps affect that distribution. The mechanism of the evaporative proc ess and the time scale associated with the formation of the first solvent s hell around the ion were also investigated. (Int J Mass Spectrom 185/186/18 7 (1999) 883-903) (C) 1999 Elsevier Science B.V.