3
$\begingroup$

I have constructed a solid-liquid interface model with water as the liquid phase. During the AIMD simulation, I used the NPT ensemble. However, I noticed that under the NPT ensemble, the entire model's lattice changes significantly, especially the volume of the water in the upper liquid phase, which leads to an inconsistent density. I would like to know if there is a way to maintain a constant density of 1 g/cm3 for the water box while using the NPT ensemble."

Improve this question
$\endgroup$

1 Answer 1

Reset to default
5
$\begingroup$

In an AIMD simulation the system size will be very small, so a constant pressure ensemble will entail relatively large volume fluctuations. You should stick to a constant volume simulation unless you have a very compelling physical reason for modelling the isobaric volume changes your box would experience (and can run your AIMD simulation long enough to average over box size fluctuations).

Improve this answer
$\endgroup$
1
  • 1
    $\begingroup$ Very thanks to your reply! This help me figure out why so many research papers conduct AIMD simulation with NVT ensemble. $\endgroup$
    – Tieyuan Bian
    Jun 11 at 3:04

You must log in to answer this question.

Not the answer you're looking for? Browse other questions tagged .