Molecular Dynamics Wulff Shape

[dikmikkel]

Hi,
Say you have a simulation of a nano particle resting on a flat surface of metals. It is described by the effective medium theory. How do you find the free energy of a face to be used in the Wulff construction. A suggestion i got was to use periodic boundary conditions in all directions, find the energy and then take periodic boundary conditions in only 2 directions. Substract the energies and divide by the surface area.

Anyone got an idea which only involve Statistical physics, thermal physics or Classical mechanics?

 

[LightHero]

The most straightforward approach is to use the statistical mechanics of the system. This can be done by calculating the free energy of the nanoparticle as a function of its position, and then integrating over the surface of the metal. You can then use this free energy to calculate the Wulff construction. This approach requires knowledge of the particle-metal interactions, which can be calculated using first-principles methods or from empirical force fields. Alternatively, you could use an approximate method, such as the lattice-Boltzmann method, to calculate the free energy directly from the thermodynamic properties of the system.