The Lennard-Jones potential: when (not) to use it

The Lennard-Jones 12-6 potential (LJ) is arguably the most widely used pair potential in molecular simulations. In fact, it is so popular that the question is rarely asked whether it is fit for purpose. In this paper, we argue that, whilst the LJ potential was designed for noble gases such as argon,...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2020-05, Vol.22 (19), p.1624-1633
Main Authors: Wang, Xipeng, Ramírez-Hinestrosa, Simón, Dobnikar, Jure, Frenkel, Daan
Format: Article
Language:English
Subjects:
Argon
Computer simulation
Lennard-Jones potential
Rare gases
Transport properties
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