On material objectivity of intermolecular force in molecular dynamics

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• 作者：I.-Shih Liu ; James D. Lee
• 刊名：Acta Mechanica
• 出版年：2017
• 出版时间：February 2017
• 年：2017
• 卷：228
• 期：2
• 页码：731-738
• 全文大小：
• 刊物类别：Engineering
• 刊物主题：Theoretical and Applied Mechanics; Classical and Continuum Physics; Continuum Mechanics and Mechanics of Materials; Structural Mechanics; Vibration, Dynamical Systems, Control; Engineering Thermodynam
• 出版者：Springer Vienna
• ISSN：1619-6937
• 卷排序：228

文摘

In molecular dynamics, intermolecular forces are treated as objective constitutive quantities to be given by constitutive functions of the position and the velocity of every molecule. Following the idea in continuum mechanics, constitutive equations are required to satisfy the principle of material frame-indifference. Since the relative position is an objective vector, while the relative velocity is not, by eliminating the rigid body rotation of the system of the molecules, we can define objective relative velocities. As a consequence of the material frame-indifference requirement, the general constitutive equations in molecular dynamics must reduce to isotropic functions of relative positions and objective relative velocities of the molecules.