Publicação
Critical and supercritical properties of Lennard–Jones fluids
| dc.contributor.author | Heyes, David M. | |
| dc.contributor.author | Woodcock, Leslie | |
| dc.date.accessioned | 2021-02-02T15:22:00Z | |
| dc.date.available | 2021-02-02T15:22:00Z | |
| dc.date.issued | 2013 | |
| dc.description.abstract | Critical properties for Lennard-Jones fluids are seen to be consistent with an alternative description of liquid-gas criticality to the van der Waals hypothesis. At the critical temperature (T-c) there is a critical dividing line on the Gibbs density surface rather than a critical point singularity. We report high-precision thermodynamic pressures from MD simulations for more than 2000 state points along 7 near-critical isotherms, for system sizes N=4096 and 10,976 for a Lennard-Jones fluid. We obtain k(B)T(c)/epsilon = 1.3365 +/- 0.0005 and critical pressure p(c)sigma(3)/epsilon = 0.1405 +/- 0.0002 which remains constant between two coexisting densities rho(c)(gas) sigma(3) = 0.266 +/- 0.01 and rho(c)(liquid) sigma(3) = 0.376 +/- 0.01 determined by supercritical percolation transition loci. A revised plot of the liquid-vapor surface tension shows that it goes to zero at this density difference, which, along with a direct evaluation of Gibbs chemical potential along the critical isotherm, reaffirms a coexisting dividing line of critical states. Analysis of the distribution of clusters from MD simulations along a supercritical isotherm (T*=1.5) gives new insight into the supercritical boundaries of gas and liquid phases, and the nature of the supercritical mesophase. (C) 2013 Elsevier B.V. All rights reserved. | pt_PT |
| dc.description.version | info:eu-repo/semantics/publishedVersion | pt_PT |
| dc.identifier.doi | 10.1016/j.fluid.2013.07.056 | pt_PT |
| dc.identifier.uri | http://hdl.handle.net/10400.1/15017 | |
| dc.language.iso | eng | pt_PT |
| dc.peerreviewed | yes | pt_PT |
| dc.publisher | Elsevier | pt_PT |
| dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/4.0/ | pt_PT |
| dc.subject | Critical point | pt_PT |
| dc.subject | Lennard-Jones | pt_PT |
| dc.subject | Percolation transition | pt_PT |
| dc.subject | Supercritical fluid | pt_PT |
| dc.title | Critical and supercritical properties of Lennard–Jones fluids | pt_PT |
| dc.type | journal article | |
| dspace.entity.type | Publication | |
| oaire.citation.endPage | 308 | pt_PT |
| oaire.citation.startPage | 301 | pt_PT |
| oaire.citation.title | Fluid Phase Equilibria | pt_PT |
| oaire.citation.volume | 356 | pt_PT |
| person.familyName | Woodcock | |
| person.givenName | Leslie | |
| person.identifier.orcid | 0000-0003-2350-559X | |
| rcaap.rights | restrictedAccess | pt_PT |
| rcaap.type | article | pt_PT |
| relation.isAuthorOfPublication | b550a18f-b4d3-4d68-8b8d-84f3373024aa | |
| relation.isAuthorOfPublication.latestForDiscovery | b550a18f-b4d3-4d68-8b8d-84f3373024aa |
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