Lennard-Jones for bound/unbound atoms?

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• kirill77
In summary, the conversation discusses how to treat bound and unbound conditions for atoms in Lennard-Jones simulations. It is suggested to read Chapter 4.2 in David Pettifor's book for a better understanding of the generalized LJ model and its effects on structure. It is also mentioned to consider the relationship between repulsive and binding contributions when simulating with the Lennard-Jones formula.
kirill77
TL;DR Summary
The force between two atoms should depend on whether one of them is bound to a third atom or not, right? How is that taken into account when using Lennard-Jones?
I can't find anywhere information on how people treat bound/unbound condition for atoms with Lennard-Jones simulation. Say if I have 3 oxygen atoms flying around and two of them at some point become an O2 molecule, this means their electron shells are now fully occupied - so I am guessing the attractive force between any of those 2 bound atoms and the third (unbound) atom should decrease. At the same time repulsive component shouldn't be affected that much. Is there a way to simulate this with Lennard-Jones somehow? Should I have bound/unbound state associated with every oxygen atom so that I can take this into account when applying Lennard-Jones formula?

I recommend you to read: Chapter 4.2 in David Pettifor's Book: Bonding and Structure of Molecules and Solids. He discusses a generalized LJ Model and shows how the resulting structure depends on the relationship of repulsive and binding contributions.

1. What is the Lennard-Jones potential?

The Lennard-Jones potential is a mathematical model used to describe the interactions between pairs of neutral atoms or molecules. It takes into account both attractive and repulsive forces between the particles.

2. How does the Lennard-Jones potential differ for bound and unbound atoms?

For bound atoms, the Lennard-Jones potential has a negative minimum value at a certain distance, indicating an attractive force between the atoms. For unbound atoms, the potential approaches zero at large distances, indicating no interaction between the atoms.

3. What are the parameters in the Lennard-Jones potential?

The Lennard-Jones potential has two parameters: epsilon (ε) and sigma (σ). Epsilon represents the depth of the potential well and sigma represents the distance at which the potential is zero.

4. How is the Lennard-Jones potential used in molecular simulations?

The Lennard-Jones potential is used in molecular simulations to model the interactions between atoms or molecules. It is often combined with other potentials to accurately describe the behavior of a system.

5. What are the limitations of the Lennard-Jones potential?

The Lennard-Jones potential is a simplified model and does not account for all types of interactions between particles. It also does not accurately describe systems with highly charged particles or at high temperatures. Additionally, it is only applicable for neutral atoms or molecules.

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