Lennard-Jones for bound/unbound atoms?

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SUMMARY

The discussion centers on the treatment of bound and unbound conditions for atoms in Lennard-Jones simulations, specifically regarding oxygen atoms forming O2 molecules. When two oxygen atoms bond, their electron shells become fully occupied, leading to a decrease in the attractive force with a third unbound oxygen atom, while the repulsive force remains relatively unchanged. To accurately simulate this scenario, it is essential to associate a bound/unbound state with each oxygen atom when applying the Lennard-Jones formula. For further insights, readers are directed to Chapter 4.2 of David Pettifor's book, which elaborates on a generalized Lennard-Jones model.

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  • Understanding of Lennard-Jones potential
  • Familiarity with molecular dynamics simulations
  • Knowledge of atomic bonding and electron shell occupancy
  • Basic grasp of thermodynamic principles related to gas and liquid states
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kirill77
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TL;DR
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?
 
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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.
 

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