Lightning Talk

Nonequilibrium free-energy calculation of phase-boundaries using LAMMPS

Oscar Samuel Cajahuaringa Macollunco
  • Thursday, 12 Aug 2021
  • 11:03 - 11:06 EDT
  • Prerecorded Video

We present a guide to compute the phase-boundaries of classical systems using a dynamic Clausius-Clapeyron integration (dCCI) method implemented in the LAMMPS(Large-scale Atomic/Molecular Massively Parallel Simulator) software. The advantage of the dCCI method gives coexistence curves spanning a wide range of thermodynamic states from relatively short single non-equilibrium simulations. As an illustrated example we determine the coexistence curve of the fcc-liquid phase of Lennard-Jones potential, project available in the follow github account