Is there a one-to-one correspondence between interparticle interactions and physical properties of liquid?

Anatolii V. Mokshin; Roman A. Khabibullin

doi:10.1016/j.physa.2022.128297

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arXiv · 2211.10559

Is there a one-to-one correspondence between interparticle interactions and physical properties of liquid?

Anatolii V. Mokshin·Roman A. Khabibullin

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Abstract

In this study, we present the original method for reconstructing the potential of interparticle interaction from statistically averaged structural data, namely, the radial distribution function of particles in many-particle system. This method belongs to a family of machine learning methods and is implemented through the differential evolution algorithm. As demonstrated for the case of the Lennard-Jones liquid taken as an example, there is no one-to-one correspondence between structure and potential of interparticle interaction of a many-particle disordered system at a certain thermodynamic state. Namely, a whole family of the Mie potentials determined by two parameters $p_{ 1 }$ and $p_{ 2 }$ related to each other according to a certain rule can reproduce properly a unique structure of the Lennard-Jones liquid at a given thermodynamic state. It is noteworthy that this family of the potentials quite correctly reproduces for the Lennard-Jones liquid the transport properties (in particular, the self-diffusion coefficient) over a temperature range as well as the dynamic structure factor, which is one of the key characteristics of the collective dynamics of particles.

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Anatolii V. Mokshin, Roman A. Khabibullin. 2022-11-19. Is there a one-to-one correspondence between interparticle interactions and physical properties of liquid?. https://doi.org/10.1016/j.physa.2022.128297

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