I am simulating a linear melt polyethylene structure . The structure contains 23 chains of 180 carbon atoms each.
have modeled the system with the TraPPE-UA potential for united atoms
and equilibrated it using the method of "phantom chains simulation" at
300 K and 1 atm.
My current work includes finding its young modulus. For that purpose i tried going step by step enforcing a standard deformation using specific uniaxial stress with the command : fix 1 all npt temp 300 300 1 x -145.2 -145.2 1000 y 1.0 1.0 1000 z 1.0 1.0 1000 drag 1. For some reason the averaged pressure over time does not converge to the specified values, so i cant calculate the correct averaged strain for the stress i have enforced..
are the results of the pressure after averaging every 100000 steps
(step=1femtosecond) for 700000 steps using the command fix 4 all
ave/time 1 30000 100000 :
pxx pyy pzz (atm)
-45.9968 -48.1742 -49.0495
-49.4132 -47.4046 -47.7341
-48.6964 -47.5332 -45.7315
-47.2617 -49.2964 -46.8012
-47.4547 -47.5195 -47.2357
-48.0259 -49.923 -45.793
-48.3982 -46.9983 -47.4239
Any suggestions concerning this matter are highly appreciated...
After the failure of this method i tried calculating the young modulus through a constant engineering strain...
I decoupled the direction x from the npt equations of the motion and i used the fixed deform command:
fix 1 all npt temp 300 300 1 z 1 1 1000 y 1 1 1000 drag 2
fix 2 all deform 1 x erate 0.00001 units box remap x
After visualizing the deformation, it seems to be working in the correct manner, however the output pressure seems to be fluctuating a lot (something reasonable for solids after reading many posts in the mail list) so i dont really have an accurate pressure value at each step of deformation..
I was wondering if there is a way to get an averaged value of the pressure at each strain value without using the npt command as i applied above or if there is a standard and more accurate way of calculating the young modulus of polyethylene..
* I am using periodic boundary conditions, units are real and the box is cubic and orthogonal...
Thank you very much in advance
Nacional Technical University of Athens