Open Access
Relaxation and transport properties of liquid n-triacontane
Publication type: Journal Article
Publication date: 2015-11-11
SJR: 0.187
CiteScore: 1.3
Impact factor: —
ISSN: 17426588, 17426596
General Physics and Astronomy
Abstract
Molecular modelling is used to calculate transport properties and to study relaxation of liquid n-triacontane (C30H62). The problem is important in connection with the behavior of liquid isolators in a pre-breakdown state. Two all-atom models and a united-atom model are used. Shear viscosity is calculated using the Green-Kubo formula. The force fields are compared with each other using the following criteria: the required time for one molecular dynamics step, the compliance of the main physical and transport properties with experimental values. The problem of the system equilibration is considered. The united-atom potential is used to model the n-triacontane liquid with an initial directional orientation. The time of relaxation to the disordered state, when all molecules orientations are randomized, are obtained. The influence of the molecules orientations on the shear viscosity value and the shear viscosity relaxation are treated.
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Kondratyuk N. D. et al. Relaxation and transport properties of liquid n-triacontane // Journal of Physics: Conference Series. 2015. Vol. 653. p. 12107.
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Kondratyuk N. D., Lankin A. V., Norman G. E., Stegailov V. Relaxation and transport properties of liquid n-triacontane // Journal of Physics: Conference Series. 2015. Vol. 653. p. 12107.
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TY - JOUR
DO - 10.1088/1742-6596/653/1/012107
UR - https://iopscience.iop.org/article/10.1088/1742-6596/653/1/012107
TI - Relaxation and transport properties of liquid n-triacontane
T2 - Journal of Physics: Conference Series
AU - Kondratyuk, Nikolay D.
AU - Lankin, A. V.
AU - Norman, G. E.
AU - Stegailov, Vladimir V.
PY - 2015
DA - 2015/11/11
PB - IOP Publishing
SP - 12107
VL - 653
SN - 1742-6588
SN - 1742-6596
ER -
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@article{2015_Kondratyuk,
author = {Nikolay D. Kondratyuk and A. V. Lankin and G. E. Norman and Vladimir V. Stegailov},
title = {Relaxation and transport properties of liquid n-triacontane},
journal = {Journal of Physics: Conference Series},
year = {2015},
volume = {653},
publisher = {IOP Publishing},
month = {nov},
url = {https://iopscience.iop.org/article/10.1088/1742-6596/653/1/012107},
pages = {12107},
doi = {10.1088/1742-6596/653/1/012107}
}