Reference no: EM132396822

Assignment - Equilibrium Structure of Molecule with Lennard-Jones Inter-atomic Interaction

This project is about determining the equilibrium structure of clusters of atoms (with number of atoms upto 10). The idea is to release the atoms in a box and let them relax and move to their equilibrium positions under the influence of the interacting forces acting between them. To keep the problem simple, we will assume that the atoms interact between themselves via some two-particle interaction potentials.

(1) Draw a strategy to obtain the equilibrium positions of the atoms.

(2) Determine the equilibrium separations. Check that the equilibrium separations remain the same even if your starting positions are entirely different (well, if the number of atoms becomes large, there may be two different structures with same total energy, but for n ≤ 15 you should not get into this problem). The equilibrium coordinates of the atoms though may be entirely different in each run. You need to explain this.

(3) For n > 3, the equilibrium structure will essentially be a 3D structure. You should make effort to present a 3D visualisation of the structure.

(4) Study equiatomic 'molecules' for n up to 10 (at least).

Attachment:- Assignment Files.rar