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Computing viscosities of mixtures of ester-based lubricants at different temperatures

Computing viscosities of mixtures of ester-based lubricants at different temperatures
Computing viscosities of mixtures of ester-based lubricants at different temperatures
Synthetic esters are used as lubricants for applications at high temperatures, but their development can be a trial and error process. In this context, molecular dynamics simulations could be used as a tool to investigate the properties of new lubricants, in particular viscosity. We employ nonequilibrium molecular dynamics (NEMD) simulations to predict bulk Newtonian viscosities of a set of mixtures of two esters, di(2-ethylhexyl) sebacate (DEHS) and di(2-ethylhexyl) adipate (DEHA) at 293 and 343 K as well as equilibrium molecular dynamics (EMD) and NEMD at 393 K and compare these to experimental measurements. The simulations predict mixture densities within 5% of the experimental values, and we are able to retrieve between 99% and 75% of the experimental viscosities for all ranges of temperature. Experimental viscosities show a linear trend which we are able to capture using NEMD at low temperature and EMD at high temperature. Our work shows that, using EMD and NEMD simulations, and the workflows we developed, we can obtain reliable estimates of the viscosities of mixtures of industrially relevant ester-based lubricants at different temperatures.
1520-5207
2587-2594
Sarpa, Davide
31529a89-8506-468b-88a2-16bf891e2dc5
Mathas, Dimitrios
aee09891-6e68-489b-982a-cf73908c16d2
Bakolas, Vasilios
15abf440-f075-4705-be98-39e110c33345
Procelewska, Joanna
1139b924-fc8c-413f-a970-7b21d1cc88c1
Franke, Joerg
dbd51038-392b-4fb8-b1a3-4934ce267545
Busch, Martin
0777ae49-967f-497f-b416-c92386b85d7f
Roedel, Philipp
eff71e81-52f3-4ab3-a82d-4b418d9277b2
Bohnert, Christof
d8f7e3c5-f403-49e2-b374-29c6a127e894
Wolf, Marcus
0903c887-eefe-43f7-9173-efce9c865624
Skylaris, Chris-Kriton
8f593d13-3ace-4558-ba08-04e48211af61
Sarpa, Davide
31529a89-8506-468b-88a2-16bf891e2dc5
Mathas, Dimitrios
aee09891-6e68-489b-982a-cf73908c16d2
Bakolas, Vasilios
15abf440-f075-4705-be98-39e110c33345
Procelewska, Joanna
1139b924-fc8c-413f-a970-7b21d1cc88c1
Franke, Joerg
dbd51038-392b-4fb8-b1a3-4934ce267545
Busch, Martin
0777ae49-967f-497f-b416-c92386b85d7f
Roedel, Philipp
eff71e81-52f3-4ab3-a82d-4b418d9277b2
Bohnert, Christof
d8f7e3c5-f403-49e2-b374-29c6a127e894
Wolf, Marcus
0903c887-eefe-43f7-9173-efce9c865624
Skylaris, Chris-Kriton
8f593d13-3ace-4558-ba08-04e48211af61

Sarpa, Davide, Mathas, Dimitrios, Bakolas, Vasilios, Procelewska, Joanna, Franke, Joerg, Busch, Martin, Roedel, Philipp, Bohnert, Christof, Wolf, Marcus and Skylaris, Chris-Kriton (2023) Computing viscosities of mixtures of ester-based lubricants at different temperatures. The Journal of Physical Chemistry B, 127 (11), 2587-2594. (doi:10.1021/acs.jpcb.2c08553).

Record type: Article

Abstract

Synthetic esters are used as lubricants for applications at high temperatures, but their development can be a trial and error process. In this context, molecular dynamics simulations could be used as a tool to investigate the properties of new lubricants, in particular viscosity. We employ nonequilibrium molecular dynamics (NEMD) simulations to predict bulk Newtonian viscosities of a set of mixtures of two esters, di(2-ethylhexyl) sebacate (DEHS) and di(2-ethylhexyl) adipate (DEHA) at 293 and 343 K as well as equilibrium molecular dynamics (EMD) and NEMD at 393 K and compare these to experimental measurements. The simulations predict mixture densities within 5% of the experimental values, and we are able to retrieve between 99% and 75% of the experimental viscosities for all ranges of temperature. Experimental viscosities show a linear trend which we are able to capture using NEMD at low temperature and EMD at high temperature. Our work shows that, using EMD and NEMD simulations, and the workflows we developed, we can obtain reliable estimates of the viscosities of mixtures of industrially relevant ester-based lubricants at different temperatures.

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Accepted/In Press date: 23 February 2023
e-pub ahead of print date: 8 March 2023
Published date: 23 March 2023
Additional Information: Funding Information: D.S. acknowledges the funding support of Schaeffler Technologies AG & Co. KG for his Ph.D. studentship. The authors acknowledge the IRIDIS High Performance Computing Facility (IRIDIS 5) at the University of Southampton and Archer2 national UK supercomputer. We also thank Dr James P. Ewen for the helpful discussions. Publisher Copyright: © 2023 The Authors. Published by American Chemical Society.

Identifiers

Local EPrints ID: 476654
URI: http://eprints.soton.ac.uk/id/eprint/476654
ISSN: 1520-5207
PURE UUID: 1191237c-9ec6-47ef-933f-7dce73567f66
ORCID for Dimitrios Mathas: ORCID iD orcid.org/0000-0003-0116-0156
ORCID for Chris-Kriton Skylaris: ORCID iD orcid.org/0000-0003-0258-3433

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Date deposited: 10 May 2023 17:09
Last modified: 17 Mar 2024 03:07

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Contributors

Author: Davide Sarpa
Author: Dimitrios Mathas ORCID iD
Author: Vasilios Bakolas
Author: Joanna Procelewska
Author: Joerg Franke
Author: Martin Busch
Author: Philipp Roedel
Author: Christof Bohnert
Author: Marcus Wolf

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