Free energies via LAMMPS and PLUMED
Work by Andrew Stack at ORNL and collaborators to use LAMMPS in conjunction with the PLUMED free energy package to model growth and dissolution on mineral surfaces via metadynamics. Specifically, they looked at barium ions attaching to and detaching from a barite surface. The detachment dynamics and the associated free-energy diagram are shown in the figures.
Related publications
- Accurate Rates of the Complex Mechanisms for Growth and Dissolution of Minerals Using a Combination of Rare-Event Theories, A. G. Stack, P. Raiteri, and J. D. Gale, J. Am. Chem. Soc. 134, 11 (2012). doi:10.1021/ja204714k