Constants in Lenard Jones Potential

In summary, To find the Lenard Jones potential constants A and B or Sigma and Gamma for specific molecules and/or solids, you can refer to solid-state physics textbooks or search for articles using a scientific articles search engine. If the desired molecule is not found, a simple potential parametrization can be done based on the type of simulation needed.
  • #1
Tanja
43
0
Does anybody know where I can find the value for the Lenard Jones potential constants (sometimes denotes as A and B, sometimes as Sigma and Gamma) for specific molecules and/or solids?
 
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  • #2
Generally,
(1) you look in any solid-state physics textbook that discusses the LJ potential,
(2) you search in a scientific articles search engine for articles.

I guess you want to simulate liquids or noble gases, or you are more interested in the dynamics of atoms rather than the material itself. Other than that, there's no point using LJ potential.

If (1) and (2) turns out a blank for the molecule you want to simulate, then you can do a simple potential parametrization depending on what you want to simulate eg. sigma = nearest neighbour distance of your molecule, epsilon is energy per atom for dimer .
 
  • #3


The values for the Lenard Jones potential constants (A, B, Sigma, and Gamma) depend on the specific molecules and/or solids being studied. These values can be found in various sources such as research papers, textbooks, and databases. It is important to note that these values may vary depending on the method used to determine them and the conditions under which they were measured. Therefore, it is crucial to carefully evaluate and verify the sources of the constants before using them in your research.
 

Related to Constants in Lenard Jones Potential

1. What is a Lenard Jones potential?

A Lenard Jones potential is a mathematical model used to describe the interactions between two neutral particles, such as atoms or molecules, at close distances. It takes into account both attractive and repulsive forces between the particles.

2. What are the constants in a Lenard Jones potential?

The constants in a Lenard Jones potential are the equilibrium distance, σ, and the well depth, ε. These values are specific to the particles and are used to calculate the potential energy between them.

3. How are the constants in a Lenard Jones potential determined?

The constants in a Lenard Jones potential are typically determined through experimental measurements or theoretical calculations. They can also be adjusted to fit experimental data, making the potential more accurate for a specific system.

4. What is the significance of the well depth in a Lenard Jones potential?

The well depth, ε, represents the minimum potential energy between the particles, or the depth of the potential energy well. It is a measure of the strength of the interactions between the particles and can affect properties such as melting and boiling points.

5. How does changing the equilibrium distance affect a Lenard Jones potential?

Changing the equilibrium distance, σ, affects the overall shape of the potential. A smaller σ leads to a steeper potential, while a larger σ leads to a flatter potential. This can impact the strength of the attractive and repulsive forces between the particles and their interactions.

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