MSE 203: Introduction to Computational Materials

Engineering
Assignment 2: Monte Carlo using Cassandra package
Shriyansh Kumar
Roll No: 22110247

8/3/2024

Problem 1 (30 points)

1) (30 Marks) In this assignment, you will employ the Cassandra package, a powerful tool for Monte
Carlo simulations, to explore the thermodynamic properties of the Ising model at various temperatures.
Cassandra offers efficient algorithms and functions tailored for Monte Carlo simulations, facilitating the
analysis of complex systems. Using Cassandra and the provided files, investigate the Ising model’s
behaviour across different reduced temperatures in the range of 1.5 to 10.0 in steps of 0.5 for 107 MC
cycles.
a. Plot the energy versus temperature relationship of the Ising model. Discuss observed trends and
their implications for magnetic phase transitions.
b. Calculate and plot magnetization fluctuation against temperature. Analyze the results and discuss
the influence of magnetization fluctuations on the Ising model.
c. Conduct Monte Carlo simulations to determine magnetization at different temperatures. Plot
magnetization against temperature and interpret the behavior. Also, attach the Ising model visualization
plot for each case depicting the spin state.

Solution a
(a)

Figure 1: Enter Caption

1. Temperature dependence of energy: As temperature increases, the energy of the Ising model
tends to decrease. Implication: At higher temperatures, thermal fluctuations become more promi-
nent, leading to a higher likelihood of spin alignment changes. The system tends to explore higher-
energy configurations due to increased thermal energy.

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 2. Inflection points or peaks: The plot may exhibit inflection points or peaks at specific tempera-
tures. Implication: These features are indicative of phase transitions. In the Ising model, a distinct
change in energy at a particular temperature may signify a transition between different magnetic
phases, such as the transition from a ferromagnetic to a paramagnetic state.

Solution b

Figure 2: Enter Caption

However, under extreme conditions such as high temperature or large external forces, the LJ-FENE
potential can lead to bond breaking. Here’s how bond breaking can occur:
1. Magnitude of fluctuations: In the plot of magnetization fluctuation against temperature, ob-
serve the magnitude of fluctuations. Higher magnetization fluctuations indicate increased disorder
in the system, suggesting a transition to a less ordered or more disordered state. Lower fluctuations
may signify a more ordered state.
2. Critical Temperature Behaviour: Examine the plot for any distinct behavior around the
critical temperature (if observed). Near the critical temperature, magnetization fluctuations may
peak, signaling a phase transition. This behavior is indicative of the critical phenomenon associated
with phase transitions.
3. Influence on Magnetic Phase Transitions: Magnetization fluctuations play a crucial role in
understanding phase transitions. Near phase transition points, magnetization fluctuations tend
to increase, reflecting the system’s sensitivity to thermal fluctuations. This behavior is consistent
with the order parameter’s sensitivity to temperature changes.

Solution c

Figure 3: Enter Caption

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Figure 5: Enter Caption

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Figure 6: Enter Caption

Figure 7: Enter Caption

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Figure 8: Enter Caption

Figure 9: Enter Caption

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Figure 10: Enter Caption

Figure 11: Enter Caption

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Figure 12: Enter Caption

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Problem 2 (30 points)
In this task, you are assigned to perform an NVT ensemble Monte Carlo simulation on 100 water
molecules in a box. Employing the Cassandra package, your initial step involves executing an equilibra-
tion run comprising 1 million steps. Following the equilibration phase, you are required to:
a. Create plots depicting the total energy and pressure trends against Monte Carlo (MC) steps and
interpret the plots.
b. Provide a 2D image illustrating the spatial arrangement of simulated water molecules in the box.
c. Comment on determining the number of Monte Carlo steps required for simulating any specific
system.

Solution a

Figure 13: Enter Caption

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Solution b

Figure 14: Enter Caption

Solution c
1. High Temperature: Equilibration is the process by which the system reaches a stable state
where its macroscopic properties no longer change significantly. The number of steps required for
equilibration depends on the system’s complexity, size, and the nature of the interactions. In some
cases, smaller systems may equilibrate faster than larger ones.
2. Statistical Significance: After equilibration, the simulation should be run for a sufficient number
of steps to obtain statistically significant results. Longer simulation times can improve the accuracy
of thermodynamic properties and statistical averages. The level of precision required for the study
may dictate the number of steps.

Problem 3 (40 points)

This task explores the behaviour of a graphene-water system using VMD and Monte Carlo simulations.
Visual Molecular Dynamics (VMD) will be used to build the graphene, with Monte Carlo techniques
facilitating the precise placement of water molecules.
a. Use VMD with Monte Carlo techniques to create graphene (5x5 and four sheets) with water
molecules(300 molecules). List out the number of graphene sheets and total carbon atoms. Also, list the
total number of atoms in the combined system.
b. Conduct Monte Carlo simulations with Cassandra to plot energy versus Monte Carlo steps and
comment on the observed variation.
c. Provide visual representations of water placement between graphene layers and interpret how the
structure of water changes with respect to time.
d. Comment on the implications of increased Monte Carlo sweeps with the expected behaviour of
the total system.

Solution a

Figure 15: Enter Caption

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Figure 16: Enter Caption

Figure 17: Enter Caption

Figure 18: Enter Caption

Figure 19: Enter Caption

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Solution b

Figure 20: Enter Caption

Solution c
1. Density Fluctuations: Density changes may indicate regions with higher or lower water occu-
pancy, providing insights into the local structure and density distribution.
2. Orientation Changes: Changes in water molecule orientation may signify interactions with
specific graphene features or changes in the local environment.

Solution d

Figure 21: Enter Caption

1. Improved Sampling:With more Monte Carlo sweeps, the system has a greater opportunity to
explore a broader range of configurations and sample various states. Improved sampling increases
the chances of capturing rare or energetically favorable configurations, leading to more accurate
statistical averages.
2. Identification of Phase Transition: Depending on the nature of the system, an increased
number of sweeps enhances the ability to identify and study phase transitions. Phase transitions
are often associated with changes in the behavior of properties, and longer simulations facilitate a
more comprehensive exploration of phase space.

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3. Understanding System Dynamics: Observing how system properties evolve with the number
of sweeps provides insights into the dynamics and kinetics of the system. Long-time simulations
may reveal trends, periodicities, or dynamic behaviors that are not apparent in shorter simulations.

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