Dear Axel,
I have simulated an aromatic polymer in two dry and hydrated conditions using DREIDING force field and LAMMPS code. after good equilibration of the periodic simulation cell, i checked the density of membrane in two conditions. the obtained densities were 0.95 and 1.1 g/cm^3 for dry and hydrated polymer, respectively. the experimental density reported in the literature for dry polymer is about 1.2 g/cm^3. by considering the swelling of polymer under hydration condition, the density of 1.1 is acceptable but that for dry polymer is lower than the experimental value. i want to know whether this lower simulated density for dry polymer is due to the lower relaxation of polymer chain in dry condition or not.
your suggestions will be appreciated
Dear Axel,
I have simulated an aromatic polymer in two dry and hydrated conditions
using DREIDING force field and LAMMPS code. after good equilibration of the
periodic simulation cell, i checked the density of membrane in two
conditions. the obtained densities were 0.95 and 1.1 g/cm^3 for dry and
hydrated polymer, respectively. the experimental density reported in the
literature for dry polymer is about 1.2 g/cm^3. by considering the swelling
of polymer under hydration condition, the density of 1.1 is acceptable but
that for dry polymer is lower than the experimental value. i want to know
whether this lower simulated density for dry polymer is due to the lower
relaxation of polymer chain in dry condition or not.
how on earth should i know?
particularly based on such a generic description.
there only are about another dozen of possible reasons.
axel.