Molecular dynamic study of thermodynamic properties of water clusters containing sodium or chlorine ions

Галашев, А. Е.; Sigon, F.; Servida, Alberto

doi:10.1007/bf02763810

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2005

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“…The accuracy of determining d i is usually set in the 10 -5 -10 -4 D range [7]. The description of the interactions of carbon dioxide molecule with the H 2 O and CO 2 molecules is based on atom-atom potentials calculated in [8] by the application of Gordon-Kim theory to the atom pairs represented by spherically averaged electron densities of atoms.…”

Section: Computer Modelmentioning

confidence: 99%

Computer Simulation of the Absorption of CO2 Molecules by Water Cluster: 1. The Stability

2005

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The (CO 2 ) i (H 2 O) 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 CO 2 molecules, is studied. It is shown that the cluster composed of 10 water molecules remains thermodynamically stable if it captures one or two CO 2 molecules. Clusters are absolutely unstable when 3 ≤ i ≤ 9 . A metastable state of clusters is achieved at i > 9.

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Section: Computer Modelmentioning

confidence: 99%