Journal of Chemical Physics, volume 152, issue 19, pages 191104

Transport coefficients of model lubricants up to 400 MPa from molecular dynamics.

Kondratyuk Nikolay D. ^{1, 2}

Lenev D ^{1, 2}

Pisarev V. V. ^{1, 3}

Hide authors affiliations Show authors affiliations: 3 affiliations

Joint Institute for High Temperatures Russian Academy of Sciences 1 , Moscow, Russia |

Moscow Institute of Physics and Technology (National Research University) 2 , Dolgoprudny, Russia |

National Research University Higher School of Economics 3 , Moscow, Russia |

Publication type: Journal Article

Publication date: 2020-05-21

American Institute of Physics (AIP)

Journal: Journal of Chemical Physics

Quartile SCImago

Quartile WOS

Impact factor: 4.4

ISSN: 00219606, 10897690

DOI: 10.1063/5.0008907

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Physical and Theoretical Chemistry

General Physics and Astronomy

Abstract

In this paper, the predictive power of molecular dynamics methods is demonstrated for the cases of model paraffinic and aromatic lubricant liquids at pressures up to 400 MPa. The shear viscosity and self-diffusion coefficients are calculated for 2,2,4-trimethylpentane (C8H18) at 298 K and 1,1-diphenylethane (C14H14) at 333 K. Three force fields with different levels of accuracy are compared by the ability to predict the experimental data. The Stokes–Einstein correlation between viscosity and self-diffusion is demonstrated for both compounds.

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Citations by journals

	1 2
Journal of Physics: Conference Series	Journal of Physics: Conference Series, 2, 9.09% Journal of Physics: Conference Series 2 publications, 9.09%
Journal of Molecular Liquids	Journal of Molecular Liquids, 2, 9.09% Journal of Molecular Liquids 2 publications, 9.09%
Journal of Physical Chemistry B	Journal of Physical Chemistry B, 2, 9.09% Journal of Physical Chemistry B 2 publications, 9.09%
Fuel	Fuel, 2, 9.09% Fuel 2 publications, 9.09%
Carbon	Carbon, 1, 4.55% Carbon 1 publication, 4.55%
Polymer Science - Series A	Polymer Science - Series A, 1, 4.55% Polymer Science - Series A 1 publication, 4.55%
Journal of Chemical Physics	Journal of Chemical Physics, 1, 4.55% Journal of Chemical Physics 1 publication, 4.55%
Russian Journal of Physical Chemistry A	Russian Journal of Physical Chemistry A, 1, 4.55% Russian Journal of Physical Chemistry A 1 publication, 4.55%
Fluid Phase Equilibria	Fluid Phase Equilibria, 1, 4.55% Fluid Phase Equilibria 1 publication, 4.55%
Combustion and Flame	Combustion and Flame, 1, 4.55% Combustion and Flame 1 publication, 4.55%
Journal of Computer-Aided Molecular Design	Journal of Computer-Aided Molecular Design, 1, 4.55% Journal of Computer-Aided Molecular Design 1 publication, 4.55%
Uspekhi Fizicheskih Nauk	Uspekhi Fizicheskih Nauk, 1, 4.55% Uspekhi Fizicheskih Nauk 1 publication, 4.55%
Langmuir	Langmuir, 1, 4.55% Langmuir 1 publication, 4.55%
Journal of Chemical & Engineering Data	Journal of Chemical & Engineering Data, 1, 4.55% Journal of Chemical & Engineering Data 1 publication, 4.55%
JETP Letters	JETP Letters, 1, 4.55% JETP Letters 1 publication, 4.55%
Journal of Non-Equilibrium Thermodynamics	Journal of Non-Equilibrium Thermodynamics, 1, 4.55% Journal of Non-Equilibrium Thermodynamics 1 publication, 4.55%
Tribology Letters	Tribology Letters, 1, 4.55% Tribology Letters 1 publication, 4.55%
Engineering to Adapt	Engineering to Adapt, 1, 4.55% Engineering to Adapt 1 publication, 4.55%
	1 2

Citations by publishers

	1 2 3 4 5 6 7
Elsevier	Elsevier, 7, 31.82% Elsevier 7 publications, 31.82%
American Chemical Society (ACS)	American Chemical Society (ACS), 4, 18.18% American Chemical Society (ACS) 4 publications, 18.18%
Pleiades Publishing	Pleiades Publishing, 3, 13.64% Pleiades Publishing 3 publications, 13.64%
Springer Nature	Springer Nature, 3, 13.64% Springer Nature 3 publications, 13.64%
IOP Publishing	IOP Publishing, 2, 9.09% IOP Publishing 2 publications, 9.09%
American Institute of Physics (AIP)	American Institute of Physics (AIP), 1, 4.55% American Institute of Physics (AIP) 1 publication, 4.55%
Uspekhi Fizicheskikh Nauk Journal	Uspekhi Fizicheskikh Nauk Journal, 1, 4.55% Uspekhi Fizicheskikh Nauk Journal 1 publication, 4.55%
Walter de Gruyter	Walter de Gruyter, 1, 4.55% Walter de Gruyter 1 publication, 4.55%
	1 2 3 4 5 6 7

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Kondratyuk N. D. et al. Transport coefficients of model lubricants up to 400 MPa from molecular dynamics. // Journal of Chemical Physics. 2020. Vol. 152. No. 19. p. 191104.

GOST all authors (up to 50) Copy

Kondratyuk N. D., Lenev D., Pisarev V. V. Transport coefficients of model lubricants up to 400 MPa from molecular dynamics. // Journal of Chemical Physics. 2020. Vol. 152. No. 19. p. 191104.

RIS |

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RIS Copy

TY - JOUR

DO - 10.1063/5.0008907

UR - https://doi.org/10.1063%2F5.0008907

TI - Transport coefficients of model lubricants up to 400 MPa from molecular dynamics.

T2 - Journal of Chemical Physics

AU - Kondratyuk, Nikolay D.

AU - Lenev, D

AU - Pisarev, V. V.

PY - 2020

DA - 2020/05/21 00:00:00

PB - American Institute of Physics (AIP)

SP - 191104

IS - 19

VL - 152

SN - 0021-9606

SN - 1089-7690

ER -

BibTex |

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BibTex Copy

@article{2020_Kondratyuk,

author = {Nikolay D. Kondratyuk and D Lenev and V. V. Pisarev},

title = {Transport coefficients of model lubricants up to 400 MPa from molecular dynamics.},

journal = {Journal of Chemical Physics},

year = {2020},

volume = {152},

publisher = {American Institute of Physics (AIP)},

month = {may},

url = {https://doi.org/10.1063%2F5.0008907},

number = {19},

pages = {191104},

doi = {10.1063/5.0008907}

}

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Kondratyuk, Nikolay D., et al. “Transport coefficients of model lubricants up to 400 MPa from molecular dynamics..” Journal of Chemical Physics, vol. 152, no. 19, May. 2020, p. 191104. https://doi.org/10.1063%2F5.0008907.

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Publisher

American Institute of Physics (AIP)

Journal

Journal of Chemical Physics

Quartile SCImago

Quartile WOS

Impact factor

4.4

ISSN

00219606 (Print)
10897690 (Electronic)

Labs

Laboratory of Multiscale Modeling in Soft Matter Physics

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