Using a graphene sheet as a rigid piston

Date: Sat Apr 17 2021 - 02:28:50 CDT

Dear all,
I want to simulate reverse osmosis process on a box of water and ions across a membrane, for which, I am applying a transmembrane pressure on the water box through a graphene sheet (as a piston). I am using tclforces to achieve this, the script I am using is as follows:

tclForces on

tclForcesScript {
  set linaccel1 {0.0 0.0 -0.0006449914635}
  set linaccel2 {0.0 0.0 0.0006449914635}

  set watIdList1 {}
  set watIdList2 {}

  for {set i 1} {$i <= 5520} {incr i} {
    lappend watIdList1 $i
    addatom $i
  for {set i 229378} {$i <= 234897} {incr i} {
    lappend watIdList2 $i
    addatom $i

But the problem with this is that the graphene sheet behaves as a graphene sheet and not as a rigid piston, that is, the graphene sheet gets deformed (curled up) as soon as the pressure is applied. Although, the water does get pushed, but I suspect that the pressure applied in this case is much lesser than the desired, since most of the force applied on the graphene sheet must be getting wasted on the deformation of the graphene sheet. So how can I achieve a rigid graphene piston?


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