A microscopic formula for the viscosity of liquids and solids is derived rigorously from a first-principles (microscopically reversible) Hamiltonian for particle-bath atomistic motion. The derivation is done within the framework of nonaffine linear response theory. This formula may lead to a valid alternative to the Green-Kubo approach to describe the viscosity of condensed matter systems from molecular simulations without having to fit long-time tails. Furthermore, it provides a direct link between the viscosity, the vibrational density of states of the system, and the zero-frequency limit of the memory kernel. Finally, it provides a microscopic solution to Maxwell's interpolation problem of viscoelasticity by naturally recovering Newton's law of viscous flow and Hooke's law of elastic solids in two opposite limits.

General theory of the viscosity of liquids and solids from nonaffine particle motions / A. Zaccone. - In: PHYSICAL REVIEW. E. - ISSN 2470-0045. - 108:4(2023 Oct 02), pp. 044101.1-044101.9. [10.1103/physreve.108.044101]

General theory of the viscosity of liquids and solids from nonaffine particle motions

A. Zaccone
Primo
2023

Abstract

A microscopic formula for the viscosity of liquids and solids is derived rigorously from a first-principles (microscopically reversible) Hamiltonian for particle-bath atomistic motion. The derivation is done within the framework of nonaffine linear response theory. This formula may lead to a valid alternative to the Green-Kubo approach to describe the viscosity of condensed matter systems from molecular simulations without having to fit long-time tails. Furthermore, it provides a direct link between the viscosity, the vibrational density of states of the system, and the zero-frequency limit of the memory kernel. Finally, it provides a microscopic solution to Maxwell's interpolation problem of viscoelasticity by naturally recovering Newton's law of viscous flow and Hooke's law of elastic solids in two opposite limits.
Settore FIS/03 - Fisica della Materia
Settore FIS/02 - Fisica Teorica, Modelli e Metodi Matematici
   Solving the multi-scale problem in materials mechanics: a pathway to chemical design (Multimech)
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   EUROPEAN COMMISSION
   101043968
2-ott-2023
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2434/1093228
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