The Lennard-Jones potential: when (not) to use it.
The Lennard-Jones potential: when (not) to use it.
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Lennard-Jones 潜力：何时（不）使用它。
DOI：
10.1039/c9cp05445f
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发表时间：
2019
期刊：
影响因子：
--
通讯作者：
D. Frenkel
中科院分区：
文献类型：
--
作者：
Xipeng Wang;Simón Ramírez;J. Dobnikar;D. Frenkel
Lennard-Jones 12-6势（LJ）可以说是分子模拟中最广泛使用的对势。事实上，它是如此受欢迎，以至于很少有人问它是否适合目的。在本文中，我们认为，虽然LJ势的设计用于惰性气体，如氩，它通常用于系统中，它预计不会特别现实。在这些情况下，LJ势的缺点变得相关：其中最重要的是，在模拟中，LJ势总是被修改，使得它具有有限的范围。更严重的是，到目前为止，已经有一个完整的不同的势族，都被称为Lennard-Jones 12-6，它们都是不同的，并且可能具有非常不同的宏观性质。在本文中，我们考虑替代的LJ 12-6潜力，可以采用的条件下，LJ潜力只被用作一个典型的短程吸引力的潜力。我们构建一类潜在的，在许多方面LJ样，但通过建设有限的范围内，消失二次在截止距离，并被设计为计算便宜。下面，我们将介绍这种势，并报告其热力学和输运性质的数值数据，对于最重要的情况（截止距离rc = 2σ（“LJ类”）和rc = 1.2σ（典型的“胶体”势））。
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, it is often used for systems where it is not expected to be particularly realistic. Under those circumstances, the disadvantages of the LJ potential become relevant: most important among these is that in simulations the LJ potential is always modified such that it has a finite range. More seriously, there is by now a whole family of different potentials that are all called Lennard-Jones 12-6, and that are all different - and that may have very different macroscopic properties. In this paper, we consider alternatives to the LJ 12-6 potential that could be employed under conditions where the LJ potential is only used as a typical short-ranged potential with attraction. We construct a class of potentials that are, in many respects LJ-like but that are by construction finite ranged, vanishing quadratically at the cut-off distance, and that are designed to be computationally cheap. Below, we present this potential and report numerical data for its thermodynamic and transport properties, for the most important cases (cut-off distance rc = 2σ ("LJ-like") and rc = 1.2σ (a typical "colloidal" potential)).
Lennard-Jones 流体的状态方程
影响因子：
4.3
作者：
M. Thol;G. Rutkai;A. Köster;R. Lustig;R. Span;J. Vrabec
通讯作者：
J. Vrabec