Calculation of viscosities of branched alkanes from 0.1 to 1000 MPa by molecular dynamics methods using COMPASS force field
Nikolay D. Kondratyuk
1, 2, 3
,
V. V. Pisarev
1, 3
Publication type: Journal Article
Publication date: 2019-10-01
scimago Q2
wos Q2
SJR: 0.578
CiteScore: 5.4
Impact factor: 2.7
ISSN: 03783812, 18790224
Physical and Theoretical Chemistry
General Chemical Engineering
General Physics and Astronomy
Abstract
Shear viscosity is one of the key subjects of molecular modeling studies since this quality is used in the development of lubricants. In this paper, we use molecular dynamics methods to predict viscosity dependence on pressure up to 1000 MPa for 2,2,4-trimethylhexane. The COMPASS class II force field is used to determine atomic interactions in the model. The shear viscosity is calculated using Green-Kubo and Müller-Plathe methods. To achieve the convergence of the Green-Kubo integral, the time decomposition method is used. The approach is validated by 2,2,4-trimethylpentane for which experimental data are available. The calculated 2,2,4-trimethylhexane viscosity coefficient dependence is fit by Tait-like equation and does not show super-Arrhenius behavior. The Tait fit matches the experiment produced by Scott Bair for the pressures up to 500 MPa within the accuracy of the methods.
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Total citations:
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Kondratyuk N. D. et al. Calculation of viscosities of branched alkanes from 0.1 to 1000 MPa by molecular dynamics methods using COMPASS force field // Fluid Phase Equilibria. 2019. Vol. 498. pp. 151-159.
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Kondratyuk N. D., Pisarev V. V. Calculation of viscosities of branched alkanes from 0.1 to 1000 MPa by molecular dynamics methods using COMPASS force field // Fluid Phase Equilibria. 2019. Vol. 498. pp. 151-159.
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TY - JOUR
DO - 10.1016/j.fluid.2019.06.023
UR - https://linkinghub.elsevier.com/retrieve/pii/S0378381219302808
TI - Calculation of viscosities of branched alkanes from 0.1 to 1000 MPa by molecular dynamics methods using COMPASS force field
T2 - Fluid Phase Equilibria
AU - Kondratyuk, Nikolay D.
AU - Pisarev, V. V.
PY - 2019
DA - 2019/10/01
PB - Elsevier
SP - 151-159
VL - 498
SN - 0378-3812
SN - 1879-0224
ER -
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BibTex (up to 50 authors)
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@article{2019_Kondratyuk,
author = {Nikolay D. Kondratyuk and V. V. Pisarev},
title = {Calculation of viscosities of branched alkanes from 0.1 to 1000 MPa by molecular dynamics methods using COMPASS force field},
journal = {Fluid Phase Equilibria},
year = {2019},
volume = {498},
publisher = {Elsevier},
month = {oct},
url = {https://linkinghub.elsevier.com/retrieve/pii/S0378381219302808},
pages = {151--159},
doi = {10.1016/j.fluid.2019.06.023}
}