Good day,
I am studying the diffusion of gas into polyethylene. I am following the methodology of Liping et al. (2010) (https://pdfs.semanticscholar.org/e529/664c91497059d369a84c07cb047f4b61a064.pdf) to build and equilibriate the polymer. After building the unit cell using Amorphous Cell, I undertake a NVT dynamics run in Forcite followed by 5 anneal cycles (NPT). The final temperature after the 5th anneal cycle is around 30 K higher than the initial temperature. Why is this? I am using the Nose thermostat.
Regards,
I am studying the diffusion of gas into polyethylene. I am following the methodology of Liping et al. (2010) (https://pdfs.semanticscholar.org/e529/664c91497059d369a84c07cb047f4b61a064.pdf) to build and equilibriate the polymer. After building the unit cell using Amorphous Cell, I undertake a NVT dynamics run in Forcite followed by 5 anneal cycles (NPT). The final temperature after the 5th anneal cycle is around 30 K higher than the initial temperature. Why is this? I am using the Nose thermostat.
Regards,
