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Title: A perspective on the microscopic pressure (stress) tensor: History, current understanding, and future challenges
Authors: Shi, K
Smith, ER
Santiso, EE
Gubbins, KE
Keywords: molecular simulations;molecular dynamics;Cauchy stress tensor;stress function;thermodynamics;tensor formalism;disjoining pressure;statistical mechanics;nonequilibrium statistical mechanics
Issue Date: 28-Jan-2023
Publisher: AIP Publishing
Citation: Shi, H. et al. (2023) 'A perspective on the microscopic pressure (stress) tensor: History, current understanding, and future challenges', Journal of Chemical Physics, 158 (4),, 040901pp. 1 - 32. doi: 10.1063/5.0132487.
Abstract: Copyright . 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, we review methods to calculate the microscopic pressure tensor. Connections between different pressure forms for equilibrium and nonequilibrium 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.
Description: Data availability: The data that support the findings of this study are availablefrom the corresponding authors upon reasonable request.
ISSN: 0021-9606
Other Identifiers: ORCID iDs: Kaihang Shi; Edward R. Smith; Erik E. Santiso; Keith E. Gubbins
Appears in Collections:Dept of Mechanical and Aerospace Engineering Embargoed Research Papers

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