Scientific Computing Ii Molecular Dynamics Exercise 8: Dimensionless Formulation

We want to simulate Argon using the Lennard Jones model at a mass density ρ = 1008kg/m3 and temperature T = 215K as well as a time step ∆t = 10−15s. The atomic weight of Argon is 39.9u (i.e. 39.9g correspond to 1 mol). Derive the dimensionless form of the problem using the formulation and formulas from the lecture slides. You may further assume that the Boltzmann constant should be scaled to unity in the dimensionless form, i.e. kBc = kB. Solution: First, we compute the mass of a single Argon atom. Since 1 mol corresponds to 6.022 · 1023 atoms, we obtain