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The report analyzes the Lennard-Jones potential, which models interactions between neutral atoms, specifically focusing on Argon atoms. It details the methodology for calculating repulsive and attractive forces across a distance range, along with visual plots illustrating these interactions. The findings confirm that attractive forces dominate at greater distances, while repulsive forces increase as atoms approach, establishing an equilibrium distance where total potential energy is minimized.

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Caleb Asharley
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11 views4 pages

Report

The report analyzes the Lennard-Jones potential, which models interactions between neutral atoms, specifically focusing on Argon atoms. It details the methodology for calculating repulsive and attractive forces across a distance range, along with visual plots illustrating these interactions. The findings confirm that attractive forces dominate at greater distances, while repulsive forces increase as atoms approach, establishing an equilibrium distance where total potential energy is minimized.

Uploaded by

Caleb Asharley
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
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Report on Lennard-Jones Potential and

Interatomic Forces
Introduction
The Lennard-Jones potential is a mathematical framework that models the interactions
between neutral atoms or molecules. It consists of both a short-range repulsive term and a
long-range attractive term, which are inversely related to the distance between the atoms.
This potential function is extensively utilized in molecular simulations, materials science, and
physical chemistry to analyze intermolecular forces.

This report examines the Lennard-Jones potential and its components (repulsive and
attractive forces) for a pair of Argon atoms based on their atomic coordinates. We compute
the interactions between the two atoms across a range of distances and create plots to visually
analyze the behavior of these forces and the potential.

Methodology
Data Collection: The atomic coordinates of two Argon atoms (Ar1 and Ar2) are extracted
from a file. These coordinates are used to calculate the Euclidean distance between the atoms,
serving as the basis for further analysis.

Lennard-Jones Potential: The Lennard-Jones potential is expressed by the formula:

Where:
 r is the distance between the two atoms.
 ϵ is the depth of the potential well (energy parameter).
 σ is the distance at which the potential becomes zero (size parameter).

We compute the repulsive and attractive forces as components of this potential, using the
inverse distance ratios for both terms.

Distance Range: We select a range of distances from 3.1 Å to 10.1 Å, generating 100 data
points within this interval. The Lennard-Jones potential and forces are calculated for each
distance value.

Visualization:
Three plots are created:

1. Repulsive Force vs. Distance


2. Corrected Attractive Force vs. Distance
3. Total Lennard-Jones Potential vs. Distance

Results and Discussion


1. Repulsive Force vs. Distance: The repulsive force is depicted as a red curve in the
first plot. As the distance between the atoms decreases, the repulsive force rises
sharply. This behavior reflects the short-range repulsion that occurs due to the Pauli
exclusion principle, preventing collisions when atoms come too close.

Plot: The repulsive force escalates significantly as the distance decreases from 10 Å
to 3.1 Å, indicating a strong resistance to closer interactions at small distances.

2. Attractive Force vs. Distance (Corrected): Represented by a blue curve, the


attractive force is negative, indicating an attractive interaction. This force is strong at
longer distances but diminishes as the atoms draw nearer.
Plot: At distances greater than 3.1 Å, the attractive force prevails, drawing the atoms
together. However, as the distance decreases, the repulsive force becomes dominant,
leading to the collapse of the attractive force near the short-range repulsion boundary.

3. Total Lennard-Jones Potential vs. Distance: The total potential, shown in green,
combines both attractive and repulsive forces. It reaches a minimum at a specific
distance (approximately 5.2 Å), where the net force between the atoms is zero. This
distance represents the equilibrium point, balancing attraction and repulsion.

Plot: The Lennard-Jones potential is negative (indicating attraction) at longer


distances but increases rapidly at shorter distances due to strong repulsion. The graph
also features a horizontal line at zero potential, marking the point of no net interaction
between the atoms.

Conclusion
The Lennard-Jones potential model provides valuable insights into the behavior of neutral
atoms or molecules, highlighting the interplay between attractive and repulsive forces. The
observations from the plots confirm that:

 At greater distances, attractive forces dominate, drawing the atoms closer.


 As the atoms near each other, repulsive forces intensify, preventing further
compression.
 The equilibrium distance is identified as the point where attractive and repulsive
forces balance, minimizing total potential energy.

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