Fluid Phase Equilibria, volume 498, pages 151-159

Calculation of viscosities of branched alkanes from 0.1 to 1000 MPa by molecular dynamics methods using COMPASS force field

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

Pisarev V. V. ^{1, 3}

Hide authors affiliations Show authors affiliations: 3 affiliations

Joint Institute for High Temperatures of RAS, Izhorskaya st. 13 Bd.2, Moscow, 125412, Russia |

Moscow Institute of Physics and Technology (National Research University), Institutskiy Pereulok, 9, Dolgoprudny, 141701, Russia |

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

Publication type: Journal Article

Publication date: 2019-10-01

Elsevier

Journal: Fluid Phase Equilibria

Quartile SCImago

Quartile WOS

Impact factor: 2.6

ISSN: 03783812

DOI: 10.1016/j.fluid.2019.06.023

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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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Citations by journals

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Tribology Letters	Tribology Letters, 1, 1.92% Tribology Letters 1 publication, 1.92%
Materials Today Communications	Materials Today Communications, 1, 1.92% Materials Today Communications 1 publication, 1.92%
Journal of Molecular Structure	Journal of Molecular Structure, 1, 1.92% Journal of Molecular Structure 1 publication, 1.92%
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Chemical Engineering Journal	Chemical Engineering Journal, 1, 1.92% Chemical Engineering Journal 1 publication, 1.92%
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Journal of Non-Crystalline Solids	Journal of Non-Crystalline Solids, 1, 1.92% Journal of Non-Crystalline Solids 1 publication, 1.92%
Canadian Journal of Chemical Engineering	Canadian Journal of Chemical Engineering, 1, 1.92% Canadian Journal of Chemical Engineering 1 publication, 1.92%
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ACS Omega	ACS Omega, 1, 1.92% ACS Omega 1 publication, 1.92%
Polymer Science - Series A	Polymer Science - Series A, 1, 1.92% Polymer Science - Series A 1 publication, 1.92%
Journal of Chemical Information and Modeling	Journal of Chemical Information and Modeling, 1, 1.92% Journal of Chemical Information and Modeling 1 publication, 1.92%
Tribology Transactions	Tribology Transactions, 1, 1.92% Tribology Transactions 1 publication, 1.92%
Macromolecular Research	Macromolecular Research, 1, 1.92% Macromolecular Research 1 publication, 1.92%
Uspekhi Fizicheskih Nauk	Uspekhi Fizicheskih Nauk, 1, 1.92% Uspekhi Fizicheskih Nauk 1 publication, 1.92%
Coatings	Coatings, 1, 1.92% Coatings 1 publication, 1.92%

	1 2 3 4 5 6 7

Citations by publishers

	5 10 15 20 25
Elsevier	Elsevier, 23, 44.23% Elsevier 23 publications, 44.23%
American Institute of Physics (AIP)	American Institute of Physics (AIP), 5, 9.62% American Institute of Physics (AIP) 5 publications, 9.62%
American Chemical Society (ACS)	American Chemical Society (ACS), 4, 7.69% American Chemical Society (ACS) 4 publications, 7.69%
Springer Nature	Springer Nature, 3, 5.77% Springer Nature 3 publications, 5.77%
Multidisciplinary Digital Publishing Institute (MDPI)	Multidisciplinary Digital Publishing Institute (MDPI), 3, 5.77% Multidisciplinary Digital Publishing Institute (MDPI) 3 publications, 5.77%
Pleiades Publishing	Pleiades Publishing, 3, 5.77% Pleiades Publishing 3 publications, 5.77%
IOP Publishing	IOP Publishing, 2, 3.85% IOP Publishing 2 publications, 3.85%
Wiley	Wiley, 2, 3.85% Wiley 2 publications, 3.85%
SAGE	SAGE, 1, 1.92% SAGE 1 publication, 1.92%
Taylor & Francis	Taylor & Francis, 1, 1.92% Taylor & Francis 1 publication, 1.92%
Polymer Society of Korea	Polymer Society of Korea, 1, 1.92% Polymer Society of Korea 1 publication, 1.92%
Uspekhi Fizicheskikh Nauk Journal	Uspekhi Fizicheskikh Nauk Journal, 1, 1.92% Uspekhi Fizicheskikh Nauk Journal 1 publication, 1.92%
American Geophysical Union	American Geophysical Union, 1, 1.92% American Geophysical Union 1 publication, 1.92%
Frontiers Media S.A.	Frontiers Media S.A., 1, 1.92% Frontiers Media S.A. 1 publication, 1.92%
	5 10 15 20 25

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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.

RIS |

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RIS Copy

TY - JOUR

DO - 10.1016/j.fluid.2019.06.023

UR - https://doi.org/10.1016%2Fj.fluid.2019.06.023

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 00:00:00

PB - Elsevier

SP - 151-159

VL - 498

SN - 0378-3812

ER -

BibTex

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BibTex Copy

@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://doi.org/10.1016%2Fj.fluid.2019.06.023},

pages = {151--159},

doi = {10.1016/j.fluid.2019.06.023}

}

Found error?

Publisher

Elsevier

Journal

Fluid Phase Equilibria

Quartile SCImago

Quartile WOS

Impact factor

2.6

ISSN

03783812 (Print)

Labs

Laboratory of Multiscale Modeling in Soft Matter Physics

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