2024-03-28T21:00:38Z
https://nagoya.repo.nii.ac.jp/oai
oai:nagoya.repo.nii.ac.jp:00007170
2023-01-16T03:52:40Z
336:695:696
Stationary temperature profiles in a liquid nanochannel: Comparisons between molecular-dynamics simulation and classical hydrostatics
Okumura, Hisashi
Heyes, David M.
open access
Copyright: American Physical Society, All rights reserved.
We compare the results of three-dimensional molecular-dynamics (MD) simulations of a Lennard-Jones (LJ) liquid with a hydrostatic (HS) solution of a high temperature liquid channel which is surrounded by a fluid at lower temperature. The maximum temperature gradient, dT/dx, between the two temperature regions ranged from ∞ (step function) to dT/dx=0.1 (in the usual LJ units). Because the systems were in stationary-nonequilibrium states with no fluid flow, both MD simulation and the HS solution gave flat profiles for the normal pressure in all temperature-gradient cases. However, the other quantities showed differences between the two methods. The MD-derived density was found to oscillate over the length of ca. 8 LJ particle diameters from the boundary plane in the system with the infinite temperature gradient, while the HS-derived density showed simply a stepwise profile. The MD simulation also showed another anomaly near the boundary in potential energy. We have found systems in which the HS treatment works well and those where the HS approach breaks down, and therefore established the minimum length scale for the HS treatment to be valid. We also compare the kinetic temperature and the configurational temperature in these systems, and show that these can differ in the transition zone between the two temperatures.
American Physical Society
2006-12
eng
journal article
VoR
http://hdl.handle.net/2237/8847
https://nagoya.repo.nii.ac.jp/records/7170
https://doi.org/10.1103/PhysRevE.74.061201
1539-3755
PHYSICAL REVIEW E
74
061201
061201
https://nagoya.repo.nii.ac.jp/record/7170/files/PhysRevE_74-061201.pdf
application/pdf
172.9 kB
2018-02-19