Probing the high-pressure viscosity of hydrocarbon mixtures using molecular dynamics simulations
File(s)
Accepted version
Author(s)
Kondratyuk, Nikolay
Pisarev, Vasily
Ewen, James
Type
Journal Article
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.
Date Issued
2020-10-21
Date Acceptance
2020-10-02
Citation
Journal of Chemical Physics, 2020, 153 (15)
ISSN
0021-9606
Publisher
American Institute of Physics
Journal / Book Title
Journal of Chemical Physics
Volume
153
Issue
15
Copyright Statement
© 2020 Author(s). Published under license by AIP Publishing. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in Journal of Chemical Physics and may be found at https://aip.scitation.org/doi/10.1063/5.0028393
Sponsor
Royal Academy Of Engineering
Grant Number
RF\201920\19\269
Subjects
Chemical Physics
02 Physical Sciences
03 Chemical Sciences
09 Engineering
Publication Status
Published
Article Number
ARTN 154502
Date Publish Online
2020-10-15