Modeling cooling due to heat transfer with walls

Check your units. If you convert -3 kj/mol to units of pressure/atom (divide by cross-sectional area of hole for a rough estimate), you will see that the value is quite large. Also, are you sure that the hole is big enough to fit the polymers without straining the bonds excessively? It may be that the polymers will not simply “flow” into the hole.

Evan L.

Dear Evan,

I have checked the value and you are right. Considering an inlet pressure of 0.1MPa, obtained by a previous macro simulation with Solidworks Plastic, and an inlet section to the nanocavity of 25nm^2 I have calculated a force of 3.598e-3kcal/mol-Ängstrom (which is the unit for the force in real units).

Dear Axel,

considering a cooling time of 0.1ms, I estimate 1e10 timesteps. Far above the MD margin, I think… I’ll have to think if it’s even reasonable to calculate the cooling of the polymer by means of MD.

Dear all,

I have let the simulation run for 24 hours and I confirm you that the heat transfer does certainly take place:


Thanks for your support solving this issue.