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http://bura.brunel.ac.uk/handle/2438/26549| Title: | Slip and stress from low shear rate nonequilibrium molecular dynamics: The transient-time correlation function technique |
| Authors: | Maffioli, L Smith, ER Ewen, JP Daivis, PJ Dini, D Todd, BD |
| Issue Date: | 10-May-2022 |
| Publisher: | AIP Publishing |
| Citation: | Maffioli, L. et al. (2022) 'Slip and stress from low shear rate nonequilibrium molecular dynamics: The transient-time correlation function technique', Journal of Chemical Physics, 156 (18), 184111, pp. 1 - 10. doi: 10.1063/5.0088127. |
| Abstract: | Copyright © 2022 Author(s). We derive the transient-time correlation function (TTCF) expression for the computation of phase variables of inhomogenous confined atomistic fluids undergoing boundary-driven planar shear (Couette) flow at constant pressure. Using nonequilibrium molecular dynamics simulations, we then apply the TTCF formalism to the computation of the shear stress and the slip velocity for atomistic fluids at realistic low shear rates, in systems under constant pressure and constant volume. We show that, compared to direct averaging of multiple trajectories, the TTCF method dramatically improves the accuracy of the results at low shear rates and that it is suitable to investigate the tribology and rheology of atomistically detailed confined fluids at realistic flow rates. |
| Description: | Data availability: The data that support the findings of this study are available from the corresponding author upon reasonable request. |
| URI: | https://bura.brunel.ac.uk/handle/2438/26549 |
| DOI: | https://doi.org/10.1063/5.0088127 |
| ISSN: | 0021-9606 |
| Other Identifiers: | ORCID iDs: Edward R. Smith https://orcid.org/0000-0002-7434-5912; James P. Ewen https://orcid.org/0000-0001-5110-6970; Peter J. Daivis https://orcid.org/0000-0001-8454-3341; Daniele Dini https://orcid.org/0000-0002-5518-499X; B. D. Todd https://orcid.org/0000-0003-4683-5719. 184111 |
| Appears in Collections: | Dept of Mechanical and Aerospace Engineering Research Papers |
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|---|---|---|---|---|
| FullText.pdf | Copyright © 2022 Author(s). Published under an exclusive 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 [citation of article] and may be found at https://doi.org/10.1063/5.0088127 (see: https://publishing.aip.org/resources/researchers/rights-and-permissions/sharing-content-online/. Please direct any questions to the Rights Office at rights@aip.org.). | 5.03 MB | Adobe PDF | View/Open |
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