A perspective on the microscopic pressure (stress) tensor: history, current understanding, and future challenges

Abstract

The pressure tensor (equivalent to the negative stress tensor) at both microscopic and macroscopic levels is fundamental to many aspects of engineering and science, including fluid dynamics, solid mechanics, biophysics, and thermodynamics. In this perspective paper, we review methods to calculate the microscopic pressure tensor. Connections between different pressure forms for equilibrium and non-equilibrium systems are established. We also point out several challenges in the field, including the historical controversies over the definition of the microscopic pressure tensor; the difficulties with many-body and long-range potentials; the insufficiency of software and computational tools; and the lack of experimental routes to probe the pressure tensor at the nanoscale. Possible future directions are suggested.

This is the final version accepted by The Journal of Chemical Physics (in press). The link to the article is https://aip.scitation.org/doi/abs/10.1063/5.0132487

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• Thin Film Rupture from the Atomic Scale
• Computing chemical potentials of adsorbed or confined fluids
• Local stress in cylindrically curved lipid membrane: insights into local versus global lateral fluidity models
• Dynamic surface tension of the pure liquid-vapor interface subjected to the cyclic loads
• Mechanical and thermodynamic routes to the liquid-liquid interfacial tension and mixing free energy by molecular dynamics