Problem about water evaporation on sloid surface

Dear all,

I am doing the molecular dynamics simulations about water evaporation on copper surface. I am using SPC/E water model and the force field parametrs are from references, namely, εOO=0.15535 kcal/mol, σOO=3.166 A. The solid heat source is kept at 500 K. The boundary condition is periodic in lateral directions and reflective at the top. The whole input script is attached below.

After applying the thermostat, liquid water molecules will be heated and vaporised. Everything was fine firstly but after certain period, some of the vaporised water molecules aggregated into a cluster at the top of the simulation box (shown in the figure below). The temperature and absorbed energy rised up at first but then dropped (don’t konw why…). I don’t figure out the reason of temperature drop and water aggregation. It doesn’t make sense since energy is input continuously by the thermostat. The water molecules in the upper regions should be vapor molecules (but aggregated…) and kept at high temperature. The temperature and energy is supposed to grow up until reaching a plateau.

Is there anyone that could give me a hint? Thank you for your help.

Besides, the simulation of water molecules is really slow. Is there any other way to speed up the simulation?

Thank you very much.


input file

variable Ts equal 300.0
variable Ts_end equal 500.0
variable dt equal 2.0
variable Tdamp equal 100*dt

variable spring_factor equal 67.6425

variable epl_CuCu equal 4.72
variable sigma_CuCu equal 1.9297
variable epl_OO equal 0.15535
variable sigma_OO equal 3.166
variable epl_CuO equal sqrt({epl_CuCu}*{epl_OO})
variable sigma_CuO equal ({sigma_OO}+{sigma_CuCu})/2

----------------- Initialize Simulation ---------------------

units real
dimension 3
boundary p p f
processors * * 1
atom_style full
bond_style harmonic
angle_style harmonic


mass 1 63.546 # Cu
mass 2 15.9994 # O
mass 3 1.00794 # H

pair_style hybrid lj/cut 10.0 lj/cut/coul/long 10.0
#pair_modify tail yes
kspace_style pppm 0.0001
kspace_modify slab 3.0
kspace_modify order 7

pair_coeff 1 1 lj/cut {epl_CuCu} {sigma_CuCu}

pair_coeff 2 2 lj/cut/coul/long {epl_OO} {sigma_OO}
pair_coeff 2 3 lj/cut/coul/long 0.0 0.0
pair_coeff 3 3 lj/cut/coul/long 0.0 0.0

bond_style harmonic
bond_coeff 1 450.0 1.0

angle_style harmonic
angle_coeff 1 55.0 109.47

pair_coeff 1 2 lj/cut {epl_CuO} {sigma_CuO} # Cu-O
pair_coeff 1 3 lj/cut 0.0 0.0 # Cu-H

group solid type 1
group water type 2 3
region fixed block EDGE EDGE EDGE EDGE EDGE 1 units box
region phan block EDGE EDGE EDGE EDGE 1 6 units box

group fixed region fixed # fixed atoms at the bottom
group phan region phan # phantom atoms that control temperature

group surf subtract solid fixed # surface atoms, wall atoms excluding fixed atoms
group free subtract surf phan # free atoms, thermal conduction layer

neighbor 3.0 bin
neigh_modify delay 0 every 1 check yes exclude group fixed fixed

---------- Define Settings ---------------------

compute peng all pe/atom
compute patoms water reduce sum c_peng
compute keng all ke/atom
compute katoms water reduce sum c_keng
variable wateng equal “c_patoms+c_katoms”

compute wtemp water temp
compute wtempcom water temp/com
compute ptemp phan temp
compute stemp surf temp

---------- Run Minimization ---------------------

fix freeze fixed setforce 0 0 0
fix spring solid spring/self ${spring_factor}
fix top_wall all wall/reflect zhi EDGE units box
fix loadbalance all balance 100000 1.0 shift xy 10 1.1 weight time 0.8 out balance.output

variable time equal ${dt}*step/1000 ### time in ps

thermo 1000
thermo_style custom step v_time pe v_wateng c_wtemp c_wtempcom c_ptemp c_stemp press pxx pyy pzz
min_style cg
minimize 1e-6 1e-8 5000 10000

write_data data.system_min
reset_timestep 0

---------- Run Equilibration ---------------------

velocity all create ${Ts} 13425 mom yes rot yes dist gaussian
velocity fixed set 0.0 0.0 0.0 sum no units box

fix fShakeSPCE water shake 0.0001 10 0 b 1 a 1

fix 1 water nve
fix 2 water temp/berendsen {Ts} {Ts} {Tdamp} fix 3 surf nve fix 4 surf temp/berendsen {Ts} {Ts} {Tdamp}

dump mydump1 all custom 10000 equil.*.lammpstrj id type x y z vx vy vz
dump_modify mydump1 sort id

timestep ${dt}
run 250000

write_data data.system_equil
write_restart restart.equil
reset_timestep 0

----------------- Main NEMD simulation: Temperature ramp in the phantom layers -----------------

unfix 3
unfix 2
unfix 4
undump mydump1

fix 5 free nve

fix tempramp phan nvt temp {Ts_end} {Ts_end} ${Tdamp}

----------------- Main NEMD simulation: run -----------------

dump mydump2 all custom 5000 run..lammpstrj id type x y z vx vy vz
dump_modify mydump2 sort id
restart 500000 restart.

run 5000000