how to calculate the strain energy for polymers

Hi all,

I am modeling epoxy in lammps. I need to calculate the Young’s modulus of the epoxy. In order to do that I need first to get the strain energy from lammps.

I would like to know how to get the strain energy of a polymeric system subjected to an specified displacement.

Best regards,

Shahin Shadlou

What precisely do you mean by strain energy. You can
do 2 LAMMPS runs, one of a normal system, one
of a stretched system, and compare the energy. Is
that what you mean?

Steve

You can calculate elastic moduli without deforming, by using standard textbook fluctuation formulas. Not sure whether that would be faster than simply deforming the system though.

Rob