Monte Carlo Simulations of Soft Potentials

M.Sc Project
by
Arka Prava Sarkar
16MS000386
Under the supervision of
Dr. Pankaj Mishra
Department of Applied Physics, IIT (ISM) Dhanbad

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Outline

Introduction to Monte Carlo simulations

Soft Potentials
Results
Conclusions and Future Works

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Monte Carlo Simulations

Use of random number for numerical algorithm

Used to calculate static properties of a system

Has wide range of applications from science, commerce,
finance, law etc.

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Algorithm for MC simulation

Step 1
Assign a configuration randomly and calculate the energy of
this configuration E (i)

Step 2
Choose a particle randomly and give a random displacement;
r (i) → r (i) + ∆, apply periodic boundary conditions and
calculate its energy E (n)

Step 3
Move is accepted with a probability
acc(i → n) = min(1, exp(−β[E (n) − E (i)]))
If rejected, old configuration is kept

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Radial Distribution Function
Mathematically, it is given by
* +
Ω X X
g (r ) = 2 δ(r − rij )
N i j6=i

The above equation is used in computer simulation to

calculate g(r)

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Soft Potentials

Molecules are allowed to inter-penetrate in order to

understand the effects of attractive forces such as
dispersion or electrostatic interactions.
These potentials are called Soft Potentials
Examples are Lennard- Jones potential, Gay- Berne
potential, Coulomb potential etc.
We study the effects of Lennard- Jones and Coulomb
potential

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Truncated LJ potential
Defined by the form
  
σ 12  σ 6
V (r ) = 4 − (r < 2.5σ)
r r

Potential is scaled with σ

In terms of reduced units,
"   6 #
12
4 1 1
U(r ) = −
T r∗ r∗

(r ∗ < 2.5)
Where T = KB t/ and r ∗ = r /σ

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Results

Figure: g(r) curve for T = 1.9, ρ∗ = 0.190

Result agrees excellently with the available value

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Figure: g(r) curves for different densities at T = 1.9

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One Component Plasma System
System interacts via Coulomb potential
q2
Potential is given by V (r ) =
r
Potential is scaled with inter particle
radius (a0 )
Γ
In terms of reduced units V (r ) = ∗
r
(ρ∗ )1/n
where Γ =
T∗
ρ∗ = l n ρ; T ∗ = KB T /; l = q 2 /a0 are the reduced units and n
is the dimensionality of the system
Spherical Colloidal dispersions in Nematic Liquid Crystals is a
qualitative example of an OCP system

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Results

Figure: g(r) curves at different densities and/or temperatures for a

2D OCP system

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Results

(a) Γ = 50 (b) Γ = 75 (c) Γ = 100

(d) Γ = 150
Figure: Snapshots for a 2D OCP system for different values of Γ
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Results

Figure: g(r) curves at different densities and/or temperatures for a

3D OCP system

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Results

(a) Γ = 25 (b) Γ = 35 (c) Γ = 50

(d) Γ = 100
Figure: Snapshots for a 3D OCP system for different values of Γ
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Conclusions and Future Scopes

Fluid like structure was found for a truncated

Lennard-Jones system
Triangular lattice type structure was found for a 2D OCP
system at Γ = 75; structure becomes more prominent at
higher values of Γ
More complicated systems can be studied in future using
Monte Carlo simulations
It will be interesting to study properties of OCP system at
more higher values of Γ

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 Thank You

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