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[lammps-users] Fix deform and Stress Strain Plots
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[lammps-users] Fix deform and Stress Strain Plots


From: MASATO KOIZUMI <mkoizumi@...3709...>
Date: Fri, 20 Apr 2018 22:14:03 -0700

Dear LAMMPS Users,

Hello. I had a question regarding the fix deform command. 

I have a simulation box that contains crosslinked polymer chains, and if I apply uniaxial elongation to the the box under NVT ensemble, I obtain a stress strain plot. 

However, the stress strain plot is a result of elastic energy being stored in the bonds of polymer chains. If fix deform command is simply changing the simulation box size/volume, how is changing the box size related to storing elastic energy in the chain bonds? That is, what exactly is it that pulls the polymer chains when you simply deform a the shape of a box?

In OVITO, I see that chains are elongating, but how are the chains elongating when the box elongates? Are the force being applied to the beads that cross the box face that is orthogonal to the direction of the uniaxial loading?

I would greatly appreciate if you could provide me with any comments. Thank you.

Sincerely,

Masato Koizumi