Part ii: Evaluate atoms distribution of two

species in nanodroplets, using LJ potential

• First, we started with atoms of both species (256 total atoms) in a 45*45*45 cube.

• Then, we used Monte Carlo to perform displacement ( 10^9 NVT-MC steps).

• Displaced a randomly selected particle of a species.

• Our constants are:

• T=0.5; %dimensionless temperature
• delta=0.01; % allowed maximum displacement for NVT-MC displacement
•  
• Energies are calculated only with particles distances in the ranges of 0.2< r <= 1.
 Nanodroplets of two species in vacuum

Normal view Zoomed view

Particles of species 1 and 2 distributed in perfect lattice in cube Particles of species 1 and 2 distributed in perfect lattice in cube

Particle 1 Particle 1
Particle 2 Particle 2

28
40
26

30 24

22
20
z

z
20
10
18

0 16
30
40
30
30 40 25
20 30 25
20 20
10 20
10
y 0 0 x y 15 15 x

• U= -0.5555 %dimensionless Potential Energy

 Metropolis Monte Carlo
Normal view Zoomed view

Particles of species 1 and 2 in cube Particles of species 1 and 2 in cube

Particle 1 Particle 1
Particle 2 Particle 2

28
40
26

30 24

22
20
z

z
20
10
18

0 16
30
40
25 30
30 40
30 20 25
20
20 20
10 15
10 15
y 0 0 x y 10 10 x

• The atoms of the two species tend to aggreagate.

• <U>=-0.0017 %dimensionless Potential Energy
 Graph
Potential energy vs Monte carlo step
0

-0.01

-0.02
Potential energy

-0.03

-0.04

-0.05

-0.06

-0.07
0 1 2 3 4 5 6 7 8 9 10
Monte Carlo step 8
x 10