Computation of free energy of liquids and its application to melting of CO$_2$ and N

ORAL

Abstract

A computationally efficient method is proposed to compute the free energy of liquids with accuracy comparable to {\it ab initio} thermodynamic integration. The method has been applied to predict melting curves of CO$_2$ and N over a wide range of pressure using the solid-liquid phase coexistence approach. The calculated melting lines are compared with available experimental data and the crossing of the geotherm and melting line of CO$_2$ is determined.

*Work supported by LLNL, ACEnet, NSERC, and CFI. Prepared by LLNL under Contract DE-AC52-07NA27344.

Authors

  • Amanuel Teweldebrhan

    • Lawrence Livermore National Lab
  • Brian Boates

    • Dalhousie Univeristy and Lawrence Livermore National Lab
  • Stanimir Bonev

    • Dalhousie Univeristy and Lawrence Livermore National Lab