TY - JOUR
T1 - Water nanodroplet impacts on surfaces
T2 - Effect of the substrate nature
AU - Delcorte, A.
AU - Garrison, B. J.
N1 - Funding Information:
O.A. Restrepo is gratefully acknowledged for providing the initial coordinates of the NaCl samples that were used in this study. This work and A.D. are supported by the Belgian Fonds National pour la Recherche Scientifique (FNRS). B.J.G. gratefully acknowledges the support of the National Science Foundation through the Chemistry Division, Grant No. CHE-0910564. Computational resources were provided by the Penn State Research Computing & Cyberinfrastructure (RCC). The theoretical and computational biophysics group of the University of Illinois at Urbana-Champaign is acknowledged for the development and free access to the visualization software VMD.
PY - 2013
Y1 - 2013
N2 - The impact of 1-5 km/s (H2O)n nanodroplets on flat surfaces, with normal or oblique incidence (60°), is modeled using molecular dynamics simulations. The focus is placed on the effect of the substrate, one of the targets being a rigid atomic layer with a repulsive interaction to the droplet, while the other one is a polar surface modeled by three layers of NaCl. In our simulations at 60° incidence, the velocity limit for droplet fragmentation is between 1.5 and 3 km/s for both substrates. However, the dynamics and the energetics of the interaction are very dependent on the substrate nature. While ≤2 km/s droplets glide on the repulsive substrate, keeping most of their translational energy, they stick and stop on the polar substrate, transforming their energy into heat. The influence of the substrate is also pronounced for velocities above the fragmentation threshold, with much higher internal energies and more extensive fragmentation observed for the polar substrate. The results are mainly discussed on the basis of the particle distributions and energy partitions obtained upon interaction. In conclusion, our simulations demonstrate that the nature of the substrate cannot be overlooked in such impact processes.
AB - The impact of 1-5 km/s (H2O)n nanodroplets on flat surfaces, with normal or oblique incidence (60°), is modeled using molecular dynamics simulations. The focus is placed on the effect of the substrate, one of the targets being a rigid atomic layer with a repulsive interaction to the droplet, while the other one is a polar surface modeled by three layers of NaCl. In our simulations at 60° incidence, the velocity limit for droplet fragmentation is between 1.5 and 3 km/s for both substrates. However, the dynamics and the energetics of the interaction are very dependent on the substrate nature. While ≤2 km/s droplets glide on the repulsive substrate, keeping most of their translational energy, they stick and stop on the polar substrate, transforming their energy into heat. The influence of the substrate is also pronounced for velocities above the fragmentation threshold, with much higher internal energies and more extensive fragmentation observed for the polar substrate. The results are mainly discussed on the basis of the particle distributions and energy partitions obtained upon interaction. In conclusion, our simulations demonstrate that the nature of the substrate cannot be overlooked in such impact processes.
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U2 - 10.1016/j.nimb.2012.10.029
DO - 10.1016/j.nimb.2012.10.029
M3 - Article
AN - SCOPUS:84884815769
SN - 0168-583X
VL - 303
SP - 179
EP - 183
JO - Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms
JF - Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms
ER -