Multithermal-multibaric simulations

Can you imagine performing a single experiment in the lab and obtaining information at all temperatures and pressures? Well, this might not be possible in the lab, but the tools of Statistical Mechanics allow us to do it in the computer. Much like in The Matrix, in the computer we can bend the rules of nature and use this to our advantage. In this way, in a single computer simulation we can obtain properties of a substance in a big chunk of the temperature pressure phase diagram.

This research is described in these papers:

• Multithermal-multibaric simulations from a variational principle, Pablo Piaggi and Michele Parrinello, Phys. Rev. Lett. 122, 050601 (2019)

• Calculation of phase diagrams in the multithermal-multibaric ensemble, Pablo Piaggi and Michele Parrinello, J. Chem. Phys. 150, 244119 (2019)

and is also implemented in the Plumed molecular dynamics plugin. Check out the manual page for more information. You can find examples in the plumed-nest and in the materials cloud.