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Thermochemical Studies of Ni(II) and Zn(II) Ternary Complexes Using Ion Mobility-Mass Spectrometry

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Quantitative Modeling of Properties in the Extended Critical Region Requires Three-Body Interactions.

Isabel Nitzke¹, Simon Stephan¹, Jadran Vrabec²

¹Heat and Mass Transfer, Otto von Guericke University Magdeburg, 39106 Magdeburg, Germany.

Journal of Chemical Theory and Computation

|June 17, 2026

Summary

Three-body interactions significantly impact thermodynamic properties near critical points. Accurate molecular simulations require high-level potentials, as simpler models like Lennard-Jones fail to capture essential many-body effects for precise predictions.

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Area of Science:

Thermodynamics
Computational Physics
Materials Science

Background:

Thermodynamic response functions are crucial for understanding material behavior.
Accurate modeling of critical phenomena requires precise interatomic potentials.
Many-body interactions can significantly influence macroscopic properties.

Purpose of the Study:

To investigate the impact of three-body interactions on thermodynamic response functions.
To evaluate the accuracy of different interatomic potentials in predicting critical behavior.
To highlight the importance of many-body effects in quantitative scientific predictions.

Main Methods:

Molecular simulations were employed to study thermodynamic response functions.
A high-level ab initio two- and three-body potential for krypton was utilized.
Results were compared against the Lennard-Jones potential and a reference equation of state.

Main Results:

The ab initio potential demonstrated excellent agreement with the reference equation of state.
The Lennard-Jones potential showed substantial deviations from the equation of state.
Parameter adjustment of the Lennard-Jones potential could not rectify these deviations.

Conclusions:

Three-body interactions are essential for accurate thermodynamic predictions in the extended critical region.
High-level ab initio potentials are superior to simpler models like Lennard-Jones for quantitative accuracy.
Many-body effects play a critical role and cannot be neglected in precise scientific modeling.