家 » 伦纳德-琼斯潜力

伦纳德-琼斯潜力

1924

John Lennard-Jones

A simple, widely used mathematical model that approximates the potential energy of interaction between two neutral atoms or molecules. It combines a long-range attractive term ([latex]\propto r^{-6}[/latex]) representing Van der Waals forces with a steep, short-range repulsive term ([latex]\propto r^{-12}[/latex]) representing Pauli repulsion. The formula is [latex]V_{LJ}(r) = 4\epsilon [(\frac{\sigma}{r})^{12} – (\frac{\sigma}{r})^6][/latex].

The Lennard-Jones potential is a cornerstone of computational physics and chemistry due to its simplicity and effectiveness in capturing the essential physics of atomic interactions. The potential describes two main features. The attractive part, [latex]-(\frac{\sigma}{r})^6[/latex], models the 伦敦色散力, which dominates at medium to long ranges. The [latex]r^{-6}[/latex] dependence is theoretically justified for the interaction between two induced dipoles. The repulsive part, [latex]+(\frac{\sigma}{r})^{12}[/latex], models the strong repulsion that occurs when two atoms get very close and their electron clouds begin to overlap. This repulsion is a consequence of the Pauli exclusion principle. The [latex]r^{-12}[/latex] form was chosen primarily for computational convenience (as the square of the [latex]r^{-6}[/latex] term), though it provides a reasonable approximation of the steep repulsive wall.

The two parameters in the model have clear physical meanings: [latex]\epsilon[/latex] (epsilon) is the depth of the potential well, representing the strength of the attraction, and [latex]\sigma[/latex] (sigma) is the distance at which the potential energy is zero, representing the effective diameter of the atom. Despite being an approximation, the Lennard-Jones potential is remarkably successful at predicting the properties of simple, nonpolar substances and serves as a fundamental building block for more complex force fields used to simulate proteins, polymers, and other materials.

材料科学, 相位图, 物理, 模拟

UNESCO Nomenclature: 2202

– Atomic and molecular physics

类型

数学模型

中断

基础

使用方法

广泛使用

前体

范德华力理论（基森, 德拜，伦敦）
量子力学中的泡利不相容原理
米氏势，原子间势的更一般形式
早期关于真实气体状态方程的研究

应用

简单流体、固体和气体的分子动力学 (MD) 和蒙特卡罗 (MC) 模拟
用于开发力场的计算化学和材料科学
造型热力学氩等物质的性质和相图
为物理教育中的原子间作用力提供基本模型

专利：

潜在的创新想法

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Related to: Lennard-Jones potential, molecular dynamics, potential energy, intermolecular force, Pauli repulsion, Van der Waals, computational chemistry, simulation, force field, argon.