Dynamics of monatomic liquids

TL;DR

This paper develops a theoretical framework for monatomic liquid dynamics based on potential surface valleys and particle transits, supported by MD simulations and applicable to equilibrium and nonequilibrium phenomena.

Contribution

It introduces a novel theory describing monatomic liquids using intersecting valleys and transits, supported by thermodynamic data and MD simulations, advancing understanding of liquid dynamics.

Findings

The theory matches thermodynamic data and MD simulations.

Supports analysis of equilibrium and nonequilibrium behavior.

Provides a basis for future research directions.

Abstract

We present a theory of the dynamics of monatomic liquids built on two basic ideas: (1) The potential surface of the liquid contains three classes of intersecting nearly-harmonic valleys, one of which (the ``random'' class) vastly outnumbers the others and all whose members have the same depth and normal mode spectrum; and (2) the motion of particles in the liquid can be decomposed into oscillations in a single many-body valley, and nearly instantaneous inter-valley transitions called transits. We review the thermodynamic data which led to the theory, and we discuss the results of molecular dynamics (MD) simulations of sodium and Lennard-Jones argon which support the theory in more detail. Then we apply the theory to problems in equilibrium and nonequilibrium statistical mechanics, and we compare the results to experimental data and MD simulations. We also discuss our work in comparison with the QNM and INM research programs and suggest directions for future research.