Hi all, someone knows a trick in molecular dynamics for contacting a fluid (solvent explicit ) with a wall fixed temperature but using an implicit wall ( idealized impenetrable wall that interacts with atoms of the fluid through a potential) .
The idea is that this wall kinetic energy transferred to a solvent composed of atoms . Any idea physically feasible?
This is unusual approach to transfer kinetic energy to a explicit solvent. Just have an idea, what if you fix the coordinates for solvent molecules in the outer layer of your simulation box and apply harmonic oscillations to this atoms around their fixed positions? This should work as impenetrable wall and also transfer kinetic energy to solvent molecules inside the simulation box.
Best,
Anatoly
Hi!
you can create wall from fixed atom with some repulsion parameter to simulate impenetrable wall. Then if you have own simulation program, you can increase temperature (increase speed) of atoms close to wall by some value between old temperature and temperature of wall.
Fixed particles cannot have temperature; you will have to let it move around if you want to fix temperature. I would suggest the following:
- wall consists of bunch of particles, harmonically bound to crystallographic posiitions
- wall particles interact with fluid particles (say, with LJ type interactions)
- Now to the wall particles, attach a temperature bath at required temperature (Nose-Hoover? or more simpler Berendsen or velocity-rescaling method?)
- Of course, no direct temperature coupling to fluid particles..
I think this can be done in NAMD software..
- Badges
- Science topic