Hello all,
I am trying to simulate an object/obstacle moving through liquid argon. I am using LJ parameters given for argon with real units, but the atoms are behaving like solid and not liquid even above the melting point of argon. My input script is as follows:
Thanks,
Bhavin N. Vadgama
# 3d LJ obstacle moving in liquid Argon
units real
dimension 3
boundary p s p
atom_style atomic
neighbor 2.0 bin
neigh_modify delay 5
# create geometry
lattice fcc 5.25
region box block 0 20 0 15 -5 5
create_box 4 box
create_atoms 1 box
mass 1 39.95
mass 2 39.95
mass 3 39.95
mass 4 39.95
# LJ potentials
pair_style lj/cut 8.5
pair_coeff * * 0.238 3.405 8.5
# define groups
region 1 block INF INF INF 1.25 INF INF
group lower region 1
region 2 block INF INF 13.75 INF INF INF
group upper region 2
region obstacle cylinder y 10 0 2 5 10
group forced region obstacle
group boundary union lower upper
group flow subtract all boundary forced
set group lower type 2
set group upper type 3
set group forced type 4
# initial velocities
compute mobile flow temp
velocity f low create 85.0 482748 temp mobile
fix 1 all nve
fix 2 flow temp/rescale 200 85.0 85.0 0.02 1.0
fix_modify 2 temp mobile
# Fixed Boundary
velocity boundary set 0.0 0.0 0.0
fix 3 lower setforce 0.0 0.0 0.0
fix 4 upper setforce 0.0 0.0 0.0
# Moving obstacle
velocity forced set 0.0 0.0 0.0
fix 7 forced rigid single
fix 8 forced aveforce 100.0 0.0 0.0
# Run
timestep 0.003
thermo 1000
thermo_modify temp mobile
dump 1 all atom 100 dump.obs3dreal
run 30000