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Communication: Nucleation of water on ice nanograins: Size, charge, and quantum effects
1.H. Vehkamäki, Classical Nucleation Theory in Multicomponent Systems (Springer, Berlin, 2006).
12.J. Lengyel, J. Kočišek, V. Poterya, A. Pysanenko, P. Svrčková, M. Fárník, D. K. Zaouris, and J. Fedor, J. Chem. Phys. 137, 034304 (2012).
See supplementary material at http://dx.doi.org/10.1063/1.4919665
for the details of the interaction potentials, the classical and path-integral molecular dynamics simulations, the calculation of geometric cross sections, and for additional results on the role of structure and collision energy.[Supplementary Material]
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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.
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