Dear all;
I want to simulate water layer adsorbed on solid ZnO surface following this paper “Phys.Chem. Chem. Phys., 2013, 15, 16557”. But my system have strange behavior that the water layer have very strong repilsive force with the evaporative water molecules. Once a evaporative water molecule move near to the water layer, it will be bounced off. The attachment are my inputs files. Could anyone help me to find out what’s wrong?
Best wishes!
Xuchuan Nie
in.ZnO_water (848 Bytes)
ffield.reax.ZnOH (8 KB)
lmp_control (1.01 KB)
param.qeq (75 Bytes)
data.ZnO_water (195 KB)
Dear all;
I want to simulate water layer adsorbed on solid ZnO surface
following this paper "Phys.Chem. Chem. Phys., 2013, 15, 16557". But my
system have strange behavior that the water layer have very strong
repilsive force with the evaporative water molecules. Once a evaporative
water molecule move near to the water layer, it will be bounced off. The
attachment are my inputs files. Could anyone help me to find out what's
wrong?
it is highly unlikely that somebody here will take your inputs and debug
them for you. figuring out how to correctly set up a simulation for a given
system is part of your research. with complex systems, it is usually a good
idea to start practicing with simpler setups first, e.g. simulate each
component separately and figure out what are reasonable settings by
comparing your simulation with published data of the same kind of
(sub)system.
also, visualization may help. the issue may simply be that your initial
geometry has close contacts or is otherwise unphysical.
axel.