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Title: Communication: Nucleation of water on ice nanograins: Size, charge, and quantum effects

Abstract

The sticking cross sections of water molecules on cold size-selected water clusters have been simulated using classical and quantum (path-integral) molecular dynamics trajectories under realistic conditions. The integrated cross sections for charged clusters show significant size effects with comparable trends as in experiments, as well as essentially no sign effect. Vibrational delocalization, although it contributes to enlarging the geometric cross sections, leads to a counter-intuitive decrease in the dynamical cross section obtained from the trajectories. These results are interpreted based on the apparent reduction in the effective interaction between the projectile and the target owing to zero-point effects.

Authors:
 [1];  [1];  [2]
  1. Institut Lumière Matière, UMR5306 Université Lyon 1 – CNRS, Université de Lyon, 69622 Villeurbanne Cedex (France)
  2. (France)
Publication Date:
OSTI Identifier:
22415729
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 142; Journal Issue: 17; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; COMPARATIVE EVALUATIONS; COMPUTERIZED SIMULATION; CROSS SECTIONS; GRAIN SIZE; ICE; MOLECULAR DYNAMICS METHOD; MOLECULES; NANOSTRUCTURES; NUCLEATION; PATH INTEGRALS; REDUCTION; TRAJECTORIES; WATER

Citation Formats

Marciante, Mathieu, Calvo, Florent, E-mail: florent.calvo@ujf-grenoble.fr, and Laboratoire Interdisciplinaire de Physique, Rue de La Piscine, Campus Saint Martin d’Hères, 38000 Grenoble. Communication: Nucleation of water on ice nanograins: Size, charge, and quantum effects. United States: N. p., 2015. Web. doi:10.1063/1.4919665.
Marciante, Mathieu, Calvo, Florent, E-mail: florent.calvo@ujf-grenoble.fr, & Laboratoire Interdisciplinaire de Physique, Rue de La Piscine, Campus Saint Martin d’Hères, 38000 Grenoble. Communication: Nucleation of water on ice nanograins: Size, charge, and quantum effects. United States. doi:10.1063/1.4919665.
Marciante, Mathieu, Calvo, Florent, E-mail: florent.calvo@ujf-grenoble.fr, and Laboratoire Interdisciplinaire de Physique, Rue de La Piscine, Campus Saint Martin d’Hères, 38000 Grenoble. Thu . "Communication: Nucleation of water on ice nanograins: Size, charge, and quantum effects". United States. doi:10.1063/1.4919665.
@article{osti_22415729,
title = {Communication: Nucleation of water on ice nanograins: Size, charge, and quantum effects},
author = {Marciante, Mathieu and Calvo, Florent, E-mail: florent.calvo@ujf-grenoble.fr and Laboratoire Interdisciplinaire de Physique, Rue de La Piscine, Campus Saint Martin d’Hères, 38000 Grenoble},
abstractNote = {The sticking cross sections of water molecules on cold size-selected water clusters have been simulated using classical and quantum (path-integral) molecular dynamics trajectories under realistic conditions. The integrated cross sections for charged clusters show significant size effects with comparable trends as in experiments, as well as essentially no sign effect. Vibrational delocalization, although it contributes to enlarging the geometric cross sections, leads to a counter-intuitive decrease in the dynamical cross section obtained from the trajectories. These results are interpreted based on the apparent reduction in the effective interaction between the projectile and the target owing to zero-point effects.},
doi = {10.1063/1.4919665},
journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 17,
volume = 142,
place = {United States},
year = {2015},
month = {5}
}