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dc.contributor.author
Zabaloy, Marcelo Santiago
dc.contributor.author
Vasquez, V.R.
dc.contributor.author
MacEdo, E. A.
dc.date.available
2018-02-27T17:23:23Z
dc.date.issued
2006-04
dc.identifier.citation
Zabaloy, Marcelo Santiago; Vasquez, V.R.; MacEdo, E. A.; Description of self-diffusion coefficients of gases, liquids and fluids at high pressure based on molecular simulation data; Elsevier Science; Fluid Phase Equilibria; 242; 1; 4-2006; 43-56
dc.identifier.issn
0378-3812
dc.identifier.uri
http://hdl.handle.net/11336/37271
dc.description.abstract
The purpose of this work is to evaluate the potential of modeling the self-diffusion coefficient (SDC) of real fluids in all fluid states based on Lennard-Jones analytical relationships involving the SDC, the temperature, the density and the pressure. For that, we generated an equation of state (EOS) that interrelates the self-diffusion coefficient, the temperature and the density of the Lennard-Jones (LJ) fluid. We fit the parameters of such LJ-SDC-EOS using recent wide ranging molecular simulation data for the LJ fluid. We also used in this work a LJ pressure-density-temperature EOS that we combined with the LJ-SDC-EOS to make possible the calculation of LJ-SDC values from given temperature and pressure. Both EOSs are written in terms of LJ dimensionless variables, which are defined in terms of the LJ parameters ε and σ. These parameters are meaningful at molecular level. By combining both EOSs, we generated LJ corresponding states charts which make possible to conclude that the LJ fluid captures the observed behavioral patterns of the self-diffusion coefficient of real fluids over a wide range of conditions. In this work, we also performed predictions of the SDC of real fluids in all fluid states. For that, we assumed that a given real fluid behaves as a Lennard-Jones fluid which exactly matches the experimental critical temperature Tc and the experimental critical pressure Pc of the real fluid. Such an assumption implies average true prediction errors of the order of 10% for vapors, light supercritical fluids, some dense supercritical fluids and some liquids. These results make possible to conclude that it is worthwhile to use the LJ fluid reference as a basis to model the self-diffusion coefficient of real fluids, over a wide range of conditions, without resorting to non-LJ correlations for the density-temperature-pressure relationship. The database considered here contains more than 1000 experimental data points. The database practical reduced temperature range is from 0.53 to 2.4, and the practical reduced pressure range is from 0 to 68.4. © 2006 Elsevier B.V. All rights reserved.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Elsevier Science
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.subject
Dense Fluids
dc.subject
Gases
dc.subject
Lennard-Jones
dc.subject
Molecular Theory
dc.subject
Self-Diffusion Coefficient
dc.subject.classification
Otras Ingeniería Química
dc.subject.classification
Ingeniería Química
dc.subject.classification
INGENIERÍAS Y TECNOLOGÍAS
dc.title
Description of self-diffusion coefficients of gases, liquids and fluids at high pressure based on molecular simulation data
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2017-11-24T13:54:48Z
dc.journal.volume
242
dc.journal.number
1
dc.journal.pagination
43-56
dc.journal.pais
Países Bajos
dc.journal.ciudad
Amsterdam
dc.description.fil
Fil: Zabaloy, Marcelo Santiago. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Planta Piloto de Ingeniería Química. Universidad Nacional del Sur. Planta Piloto de Ingeniería Química; Argentina
dc.description.fil
Fil: Vasquez, V.R.. University of Nevada-Reno; Estados Unidos
dc.description.fil
Fil: MacEdo, E. A.. Universidad de Porto; Portugal
dc.journal.title
Fluid Phase Equilibria
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.fluid.2005.12.031
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0378381206000252
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