7
$\begingroup$

I am trying to perform nucleation simulations with molecular dynamics. To prepare the metastable fluid, I am equilibrating at temperatures about 30 K above the melting temperature, and then "quenching" down to a sub cooled liquid state. For those familiar with lammps, the method I am using to perform the quench is

fix 1 all nve
fix 2 all viscous 0.01

This just adds a drag force proportional to the velocity to suck heat out of the system.

In the nucleation simulation literature, I can't think of a time I have come across a paper where the author mentions an actual quench rate, or discusses whether the quench rate can have implications for the final results. Is anyone familiar with what an appropriate quench rate to prepare a metastable liquid, or whether I can produce spurious physical artifacts depending not quench rate? Currently for my water simulation, I am quenching from 300 K to 190 K in 50 steps with a 2 fs time step.

$\endgroup$

Your Answer

By clicking “Post Your Answer”, you agree to our terms of service, privacy policy and cookie policy

Browse other questions tagged or ask your own question.