Journal of Chemical Physics, volume 153, issue 15, pages 154502

Probing the high-pressure viscosity of hydrocarbon mixtures using molecular dynamics simulations.

Kondratyuk Nikolay D. ^{1, 2, 3}

Pisarev V. V. ^{1, 3}

Ewen James P. ⁴

Hide authors affiliations Show authors affiliations: 4 affiliations

Joint Institute for High Temperatures of Russian Academy of Sciences 1 , Izhorskaya St. 13 Bd. 2, Moscow 125412, Russia |

Moscow Institute of Physics and Technology (National Research University) 2 , 9 Institutskiy per., Dolgoprudny, Moscow Region 141701, Russia |

National Research University Higher School of Economics 3 , Myasnitskaya Ulitsa, 20, Moscow 101000, Russia |

⁴

Department of Mechanical Engineering, Imperial College London 4 , London SW7 2AZ, United Kingdom |

Publication type: Journal Article

Publication date: 2020-10-15

American Institute of Physics (AIP)

Journal: Journal of Chemical Physics

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Impact factor: 4.4

ISSN: 00219606, 10897690

DOI: 10.1063/5.0028393

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Physical and Theoretical Chemistry

General Physics and Astronomy

Abstract

Computational predictions of the high-pressure viscosity of hydrocarbon mixtures could help to accelerate the development of fuels and lubricants with improved performance. In this study, we use molecular dynamics simulations to study the viscosity and density of methylcyclohexane, 1-methylnaphthalene, and their binary mixtures at 323 K and pressures of up to 500 MPa. The simulation results are in excellent agreement with previous experiments available up to 100 MPa for both pure compounds (200 MPa for 1-methylnaphthalene) and the binary mixtures. For 1-methylnaphthalene, the viscosity initially increases slower-than-exponential with pressure before it reaches an inflection point and then increases faster-than-exponential. The inflection point (300 MPa) occurs at a pressure slightly below the one at which 1-methylnaphthalene is expected to enter the supercooled phase (400 MPa). For methylcyclohexane, the increase in viscosity with pressure is slower-than-exponential over the entire pressure range studied. The binary mixtures show intermediate pressure–viscosity responses between the two pure cases. The applicability of equations commonly used to describe the pressure dependence of viscosity, as well as the viscosity of binary mixtures, is evaluated against the computational predictions.

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Citations by journals

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Tribology Letters	Tribology Letters, 3, 14.29% Tribology Letters 3 publications, 14.29%
Polymer Science - Series A	Polymer Science - Series A, 2, 9.52% Polymer Science - Series A 2 publications, 9.52%
Journal of Molecular Liquids	Journal of Molecular Liquids, 2, 9.52% Journal of Molecular Liquids 2 publications, 9.52%
Journal of Physical Chemistry B	Journal of Physical Chemistry B, 2, 9.52% Journal of Physical Chemistry B 2 publications, 9.52%
Fuel	Fuel, 2, 9.52% Fuel 2 publications, 9.52%
Fluid Phase Equilibria	Fluid Phase Equilibria, 1, 4.76% Fluid Phase Equilibria 1 publication, 4.76%
International Journal of High Performance Computing Applications	International Journal of High Performance Computing Applications, 1, 4.76% International Journal of High Performance Computing Applications 1 publication, 4.76%
Journal of Chemical Physics	Journal of Chemical Physics, 1, 4.76% Journal of Chemical Physics 1 publication, 4.76%
Lubricants	Lubricants, 1, 4.76% Lubricants 1 publication, 4.76%
Tribology Transactions	Tribology Transactions, 1, 4.76% Tribology Transactions 1 publication, 4.76%
Uspekhi Fizicheskih Nauk	Uspekhi Fizicheskih Nauk, 1, 4.76% Uspekhi Fizicheskih Nauk 1 publication, 4.76%
Polymer Science - Series C	Polymer Science - Series C, 1, 4.76% Polymer Science - Series C 1 publication, 4.76%
Journal of Chemical & Engineering Data	Journal of Chemical & Engineering Data, 1, 4.76% Journal of Chemical & Engineering Data 1 publication, 4.76%
Applied Physics Letters	Applied Physics Letters, 1, 4.76% Applied Physics Letters 1 publication, 4.76%
Engineering to Adapt	Engineering to Adapt, 1, 4.76% Engineering to Adapt 1 publication, 4.76%
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Citations by publishers

	1 2 3 4 5
Elsevier	Elsevier, 5, 23.81% Elsevier 5 publications, 23.81%
Springer Nature	Springer Nature, 4, 19.05% Springer Nature 4 publications, 19.05%
Pleiades Publishing	Pleiades Publishing, 3, 14.29% Pleiades Publishing 3 publications, 14.29%
American Chemical Society (ACS)	American Chemical Society (ACS), 3, 14.29% American Chemical Society (ACS) 3 publications, 14.29%
American Institute of Physics (AIP)	American Institute of Physics (AIP), 2, 9.52% American Institute of Physics (AIP) 2 publications, 9.52%
SAGE	SAGE, 1, 4.76% SAGE 1 publication, 4.76%
Multidisciplinary Digital Publishing Institute (MDPI)	Multidisciplinary Digital Publishing Institute (MDPI), 1, 4.76% Multidisciplinary Digital Publishing Institute (MDPI) 1 publication, 4.76%
Taylor & Francis	Taylor & Francis, 1, 4.76% Taylor & Francis 1 publication, 4.76%
Uspekhi Fizicheskikh Nauk Journal	Uspekhi Fizicheskikh Nauk Journal, 1, 4.76% Uspekhi Fizicheskikh Nauk Journal 1 publication, 4.76%
	1 2 3 4 5

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Kondratyuk N. D. et al. Probing the high-pressure viscosity of hydrocarbon mixtures using molecular dynamics simulations. // Journal of Chemical Physics. 2020. Vol. 153. No. 15. p. 154502.

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Kondratyuk N. D., Pisarev V. V., Ewen J. P. Probing the high-pressure viscosity of hydrocarbon mixtures using molecular dynamics simulations. // Journal of Chemical Physics. 2020. Vol. 153. No. 15. p. 154502.

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TY - JOUR

DO - 10.1063/5.0028393

UR - https://doi.org/10.1063%2F5.0028393

TI - Probing the high-pressure viscosity of hydrocarbon mixtures using molecular dynamics simulations.

T2 - Journal of Chemical Physics

AU - Kondratyuk, Nikolay D.

AU - Pisarev, V. V.

AU - Ewen, James P.

PY - 2020

DA - 2020/10/15 00:00:00

PB - American Institute of Physics (AIP)

SP - 154502

IS - 15

VL - 153

SN - 0021-9606

SN - 1089-7690

ER -

BibTex |

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BibTex Copy

@article{2020_Kondratyuk,

author = {Nikolay D. Kondratyuk and V. V. Pisarev and James P. Ewen},

title = {Probing the high-pressure viscosity of hydrocarbon mixtures using molecular dynamics simulations.},

journal = {Journal of Chemical Physics},

year = {2020},

volume = {153},

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

month = {oct},

url = {https://doi.org/10.1063%2F5.0028393},

number = {15},

pages = {154502},

doi = {10.1063/5.0028393}

}

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Kondratyuk, Nikolay D., et al. “Probing the high-pressure viscosity of hydrocarbon mixtures using molecular dynamics simulations..” Journal of Chemical Physics, vol. 153, no. 15, Oct. 2020, p. 154502. https://doi.org/10.1063%2F5.0028393.

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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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