Hi, Lammps users,
I used fix langevin to simulate particles diffusion in a polymer network and used shifted LJ/cut potential to prevent particle and polymer’s beads penetrating. I calculated the mean square displacement (MSD) of particles, and found that compared with free diffusion (without network), the particles’ MSD is smaller obviously than free diffusion, which is similar to experimental results. To explain what caused this phenomenon.I compute the total force of the particles in two cases. but I found the random force and drag force of particles in langevin dynamics is so large compare to the repulsive force come from LJ so that the total force of particles with and without network have no difference. which is contradictory with MSD’s difference. In a word, How could the same total force caused the different MSD of particles? Someone could give me any advices? thank you very much!
Hi, Lammps users,
I used fix langevin to simulate particles diffusion in a polymer
network and used shifted LJ/cut potential to prevent particle and
polymer's beads penetrating. I calculated the mean square displacement
(MSD) of particles, and found that compared with free diffusion (without
network), the particles' MSD is smaller obviously than free diffusion,
which is similar to experimental results. To explain what caused this
phenomenon.I compute the total force of the particles in two cases. but I
found the random force and drag force of particles in langevin dynamics is
so large compare to the repulsive force come from LJ so that the total
force of particles with and without network have no difference. which is
contradictory with MSD's difference. In a word, How could the same total
force caused the different MSD of particles? Someone could give me any
advices? thank you very much!
what is this property you call "total force"? how do you compute it?
axel.