Thermally induced stress in a nanoconfined gas medium

Rabani R, Heidarinejad G, Harting J, Shirani E (2020)

Publication Type: Journal article

Publication year: 2020

Journal

Journal of Molecular Modeling Springer Verlag (Germany)

Book Volume: 26

Article Number: 180

Journal Issue: 7

DOI: 10.1007/s00894-020-04443-z

Abstract

Molecular dynamics simulations of static argon gas at three different levels of rarefaction are conducted for a channel of 5.4 nm height to investigate the simultaneous effect of the wall force field and the gas temperature on the stress distribution along the channel height. Using the interactive thermal wall model, different temperatures are applied on the channel walls to be able to investigate the effect of the wall temperature and the induced heat flux through the gas medium on the stress distribution. Considering the monoatomic neutral argon gas, the kinetic, particle-particle virial, and surface-particle virial are considered for computing the stress distribution along the channel height. The normal stress components in the bulk gas region are distributed isotropically regardless of the gas density, temperature, and induced heat flux through the domain, while an anisotropy is observed due to the presence of the surface-particle virial. As the gas becomes hotter, the velocity of the gas atoms increases, and thus the kinetic stress component also increases. Besides, the gas density in the wall force field region reduces which eventually attenuates the surface-particle and particle-particle virial stress within 1 nm from each wall. This effect was also observed as the gas becomes cooler. It is shown that the combination of gas density, wall temperature, and induced heat flux are the main parameters which determine the distribution of stress within the gas medium especially in the wall force field region where repulsive and attractive interactions exist.

Authors with CRIS profile

Jens Harting Professur für Multiskalen-Modellierung für kontrollierte Filmbildung (HIERN)

Involved external institutions

Tarbiat Modares University IR Iran, Islamic Republic of (IR) Foolad Institute of Technology / موسسه آموزش عالی صنعتی فولاد IR Iran, Islamic Republic of (IR)

How to cite

APA:

Rabani, R., Heidarinejad, G., Harting, J., & Shirani, E. (2020). Thermally induced stress in a nanoconfined gas medium. Journal of Molecular Modeling, 26(7). https://doi.org/10.1007/s00894-020-04443-z

MLA:

Rabani, Reza, et al. "Thermally induced stress in a nanoconfined gas medium." Journal of Molecular Modeling 26.7 (2020).

BibTeX: Download