Computer simulation of the absorption of CO2 molecules by water cluster: 1. The stability

摘要

The (CO2)i(H2O)(10) clusters with the kinetic energy corresponding to a temperature of 233 K is simulated by the molecular dynamics method. The stability of these clusters with respect to thermal, mechanical, and dielectric perturbations, as well as to the absorption Of CO2 molecules, is studied. It is shown that the cluster composed of 10 water molecules remains thermodynamically stable if it captures one or two CO2 molecules. Clusters are absolutely unstable when 3 <= i <= 9. A metastable state of clusters is achieved at i > 9.