Dear All,
I have created an alumina (AL2O3) spherical nanoparticle using lattice command whose other details like bonds and angles are there in its potential vashishta. Then I had created a data file containing water molecules with a void of the spherical nanoparticle. When I merged them to form a water alumina nanofluid, it showed me only two atom types (Maybe Al and O) rather than 4 atom types (Al, O, H and O’). Please see the small script attached which contains lattice command and read data command.
units metal
atom_style full
boundary p p p
Create atoms
lattice custom 1 a1 4.7589 0.0 0.0 &
a2 -2.37945 4.1213283 0.0 &
a3 0.0 0.0 12.990 &
basis 0.306 0.0 0.25 basis 0.0 0.306 0.25 basis 0.694 0.694 0.25 basis 0.694 0.0 0.75 basis 0.0 0.694 0.75 &
basis 0.306 0.306 0.75 basis 0.0 0.0 0.352 basis 0.0 0.0 0.648 basis 0.0 0.0 0.852 basis 0.0 0.0 0.148 &
basis 0.639 0.667 0.917 basis 0.333 0.973 0.917 basis 0.027 0.361 0.917 basis 0.027 0.667 0.417 basis 0.333 0.361 0.417 &
basis 0.639 0.973 0.417 basis 0.333 0.667 0.019 basis 0.333 0.667 0.315 basis 0.333 0.667 0.519 basis 0.333 0.667 0.815 &
basis 0.973 0.333 0.583 basis 0.667 0.639 0.583 basis 0.361 0.027 0.583 basis 0.361 0.333 0.083 basis 0.667 0.027 0.083 &
basis 0.973 0.639 0.083 basis 0.667 0.333 0.685 basis 0.667 0.333 0.981 basis 0.667 0.333 0.185 basis 0.667 0.333 0.481
region mysphere sphere 0.0 0.0 0.0 10.0 units box
region sphere sphere 0.0 0.0 0.0 20.0 units box
create_box 2 sphere
create_atoms 1 region mysphere basis 1 2 basis 2 2 basis 3 2 basis 4 2 basis 5 2 basis 6 2 basis 7 1 basis 8 1 basis 9 1 basis 10 1 &
basis 11 2 basis 12 2 basis 13 2 basis 14 2 basis 15 2 basis 16 2 basis 17 1 basis 18 1 basis 19 1 basis 20 1 &
basis 21 2 basis 22 2 basis 23 2 basis 24 2 basis 25 2 basis 26 2 basis 27 1 basis 28 1 basis 29 1 basis 30 1
read_data water.data add append
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