Vibrational, energetic-dynamical and dissociation properties of water clusters in static electric fields: Non-equilibrium molecular-dynamics insights.

Graphical abstract Highlights • Water clusters (2, 6, 12 and 20) are simulated under additional forces of varying magnitude of 0.1–25 % of the total force. • The original cluster breaks immediately within 1 ns and alternate arrangements are taken up even at low fields. • The librational peaks are most effected with 20 water clusters being most effected, they are suppressed with time. Abstract Water clusters are hydrogen bonded molecular assembly of water molecules. They have been extensively studied using experiments, ab initio calculations and molecular simulations. The molecular arrangement of water in water cluster provide significant insights into behavior of water in bulk, confinement and close to surfaces. Here molecular dynamics simulations of TIP4P/2005 water clusters are performed in weak electrid fields. These fields introduce additional forces of varying magnitude 0.1–25 % of forces existing in without-field water clusters. Autocorrelation functions of distance, energy and velocities are analysed. Molecular arrangements in water clusters does not disintegrate under additional forces. [ABSTRACT FROM AUTHOR]