PHYS-A0120 Thermodynamics (TFM)

2nd project Monte-Carlo simulation of

a Lennard-Jones fluid
Friday 28.11.2013
Recap:
Lectures

Pressure
k BT a
Macroscopic: van-der-Waals Equation of State p
v b v2 Volume

12 6
Microscopic: Lennard-Jones potential U 4 12 6
r r

Potential
Last project session Distance

Simulation: Monte-Carlo (randomness)

Objective
Simulate a system of particles that interact via a Lennard-Jones
potential and observe their transition from a liquid to a gaseous phase
Construct the according phase-diagram

How
Perform a Monte Carlo simulation that computes the pressure of the
system as a function of volume and temperature
Simulation code pre-exists [1] and can be downloaded from MyCourses

[1] Introduction to Molecular Simulation and Statistical Thermodynamics

TJH Vlugt, JPJM van der Eerden, M Dijkstra, B Smit and D Frenkel
available from http://www.phys.uu.nl/~vlugt/imsst
Delft, The Netherlands, 2008.
 The simulation code
A version of the LJ-MC code for Windows can be downloaded from the
MyCourses course page
The Run folder contains the mc executable and the Input and Results file
 The input
The Input is a simple text file allowing you to change the
parameters of the simulation

Number of interacting particles

Number of equilibration cycles

Obvious
Number of total simulation
cycles

Defines the volume: V=Box3

Displacement of the particles

 The Results
The Results file contains the instantaneous energy per particle and
pressure for each cycle of the simulation (needed for 2nd Assignm.)

Cycle # Energy per particle Pressure

The pressure (and energy) given in the command window at the end of the
simulation is the average of the last (Ncycle-Ninit) values
Running the code

Open a command window

go to the directory where the Input and the mc executable are
saved, e.g. by cd \<pathname>\LJ-MC\Run
Start the simulation by typing mc and wait for the output
Change the Input file, save it and run the next simulation
Generate p(V) isotherms by running the code at different volumes
(Box from 7 to 21) for five to six temperatures (Temp from 0.95 to
1.15)
You do not need more than 20 Box values per isotherm
(Ncycle=20000, Ninit=2000, Npart = 256, Deltax=0.5)
 Running the code

Go to the folder
Run the code

Thats what were

interested in
The isotherms

The curves we want to see look like this:

0.15

Maxwell construction: A1 = A2
Pressure (a.u.)

0.10 co-
liquid existence gaseous
A2

A1

0.05

0 3000 6000 9000

Volume ()
What should be in the report?
Motivate the project by a brief discussion of the relationship
between Experiment, Theory and Simulation
Introduce the Monte-Carlo simulation method, the van-der-Waals
equation of state, the Lennard-Jones potential and the Maxwell-
construction
Simulate p(V) isotherms at the phase transition
Use the Maxwell-construction to deduce the liquid, gaseous and
co-existence regime for each isotherm
Plot the received phase-diagram of the Lennard-Jones fluid
(hint: you get two data points per isotherm, see above)
Estimate the critical point of the system from the phase-diagram
and compare to literature values (use, e.g. Google scholar to search
scientific literature)
 Reduced units:
12 6
Lennard-Jones potential: U 4 12 6
r r
2

we scale the parameters by the characteristic

length scales of our system: 1

Trealk B

Potential ()
Tred

0

-1
lreal
lred 1 2 3 4

Distance ()

avoids dealing with very large or very small numbers

results become generic

One last thing

The project report should be no longer than

10 (ten) pages including title page, figures and
references
[font no smaller than 11 (eleven) pt]