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DC Field | Value | Language |
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dc.contributor.author | Heyes, DM | - |
dc.contributor.author | Dini, D | - |
dc.contributor.author | Smith, ER | - |
dc.date.accessioned | 2020-05-20T13:38:33Z | - |
dc.date.available | 2020-05-20T13:38:33Z | - |
dc.date.issued | 2020-05-19 | - |
dc.identifier | ORCiD: D. M. Heyes https://orcid.org/0000-0002-4439-4828 | - |
dc.identifier | ORCiD: D. Dini https://orcid.org/0000-0002-5518-499X | - |
dc.identifier | ORCiD: Edward R. Smith https://orcid.org/0000-0002-7434-5912 | - |
dc.identifier | 194504 | - |
dc.identifier.citation | Heyes, D.M., Dini, D. and E.R. Smith. (2020) 'Single trajectory transport coefficients and the energy landscape by molecular dynamics simulations', The Journal of Chemical Physics, 152 (19), 194504, pp. 1 - 17. doi: 10.1063/5.0005600. | en_US |
dc.identifier.issn | 0021-9606 | - |
dc.identifier.uri | https://bura.brunel.ac.uk/handle/2438/20864 | - |
dc.description | Supplementary Material is available online at: https://pubs.aip.org/jcp/article-supplement/199090/zip/194504_1_supplements/ - zip file. | - |
dc.description.abstract | The Green–Kubo (GK) method is widely used to calculate the transport coefficients of model liquids by Molecular Dynamics (MD) simulation. A reformulation of GK was proposed by Heyes et al. [J. Chem. Phys. 150, 174504 (2019)], which expressed the shear viscosity in terms of a probability distribution function (PDF) of “single trajectory (ST) viscosities,” called “viscuits.” This approach is extended here to the bulk viscosity, thermal conductivity, and diffusion coefficient. The PDFs of the four STs expressed in terms of their standard deviations (calculated separately for the positive and negative sides) are shown by MD to be statistically the same for the Lennard-Jones fluid. This PDF can be represented well by a sum of exponentials and is independent of system size and state point in the equilibrium fluid regime. The PDF is not well reproduced by a stochastic model. The PDF is statistically the same as that derived from the potential energy, u, and other thermodynamic quantities, indicating that the transport coefficients are determined quantitatively by and follow closely the time evolution of the underlying energy landscape. The PDFs of out-of-equilibrium supercooled high density states are quite different from those of the equilibrium states. | - |
dc.description.sponsorship | Engineering and Physical Sciences Research Council EP/N025954/1 Established Career Fellowship Grant. | en_US |
dc.format.extent | 1 - 17 | - |
dc.format.medium | Print-Electronic | - |
dc.language | English | - |
dc.language.iso | en | en_US |
dc.publisher | AIP Publishing | en_US |
dc.rights | Copyright © 2020 Author(s). 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/10.1063/5.0005600 (see: https://publishing.aip.org/resources/researchers/rights-and-permissions/sharing-content-online/). | - |
dc.rights.uri | https://publishing.aip.org/resources/researchers/rights-and-permissions/sharing-content-online/ | - |
dc.title | Single trajectory transport coefficients and the energy landscape by molecular dynamics simulations | en_US |
dc.type | Article | en_US |
dc.date.dateAccepted | 2020-04-23 | - |
dc.identifier.doi | https://doi.org/10.1063/5.0005600 | - |
dc.relation.isPartOf | The Journal of Chemical Physics | - |
pubs.issue | 19 | - |
pubs.publication-status | Published | - |
pubs.volume | 152 | - |
dc.identifier.eissn | 1089-7690 | - |
dc.rights.holder | The Author(s) | - |
Appears in Collections: | Dept of Mechanical and Aerospace Engineering Research Papers |
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FullText.pdf | Copyright © 2020 Author(s). 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/10.1063/5.0005600 (see: https://publishing.aip.org/resources/researchers/rights-and-permissions/sharing-content-online/). | 1.25 MB | Adobe PDF | View/Open |
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