Correlation and prediction of dense fluid transport coefficients. III. n-alkane mixtures

Assael, Marc J.; Dymond, J. H.; Papadaki, Maria; Patterson, Patricia M.

doi:10.1007/bf00501947

Cited by 99 publications

(110 citation statements)

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“…The rough-hard-sphere theory has been successfully used in various forms to correlate transport properties of both pure [19][20][21][22][23][24][25][26] and binary systems. 21,[27][28][29][30][31] For mutual diffusion, the theory may be built up starting from the kinetic-theory expression for the mutual diffusion coefficient of a dilute binary mixture of smooth hard spherical molecules: …”

Section: Rough-hard-sphere Theorymentioning

confidence: 99%

Diffusion Coefficients of Carbon Dioxide in Eight Hydrocarbon Liquids at Temperatures between (298.15 and 423.15) K at Pressures up to 69 MPa

et al. 2016

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We report experimental measurements of the mutual diffusion coefficients in binary systems comprising CO2 + liquid hydrocarbon measured at temperatures between (298.15 and 423.15) K and at pressures up to 69 MPa. The hydrocarbons studied were the six normal alkanes hexane, heptane, octane, decane, dodecane and hexadecane, one branched alkane, 2,6,10,15,19,23-hexamethyltetracosane (squalane), and methylbenzene (toluene). The measurements were performed by the Taylor Dispersion method at effectively infinite dilution of CO2 in the alkane, and the results have a typical standard relative uncertainty of 2.6 %. Pressure was found to have a major impact, reducing the diffusion coefficient at a given temperature by up to 55 % over the range of pressures investigated. A correlation based on the Stokes-Einstein model was investigated in which the effective hydrodynamic radius of CO2 was approximated by a linear function of the reduced molar volume of the solvent. This represented the data for the normal alkanes only with an average absolute relative deviation (AAD) of 5 %. A new universal correlation, based on the rough-hard-sphere theory, was also developed which was able to correlate all the experimental data as a function of reduced molar volume with an AAD of 2.5 %.2

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Section: Rough-hard-sphere Theorymentioning

confidence: 99%

Diffusion Coefficients of Carbon Dioxide in Eight Hydrocarbon Liquids at Temperatures between (298.15 and 423.15) K at Pressures up to 69 MPa

et al. 2016

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“…As mentioned in the introduction, the recently proposed extended hard-sphere model [24] is the latest modification of the original hard-sphere model of Dymond, Assael and their collaborators [14][15][16][17][18]. As it forms the basis of the developments presented in this work we will briefly summarize its main features.…”

Section: The Extended Hard-sphere Modelmentioning

confidence: 99%

“…For dense fluids the only tractable solutions developed to date are based on the assumption that the molecules interact as hard spheres and that their collisions are uncorrelated. The resulting Enskog equation [13] for the viscosity of a dense hard-sphere fluid has formed the basis for several semi-theoretical approaches, two of which in particular have found practical application: the Dymond and Assael (DA) approach [14][15][16][17][18][19] and the Vesovic-Wakeham (VW) model [20][21][22][23]. In this work we focus on the DA approach with the objective of extending its versatility, so that we can predict the viscosity of pure, long-chain n-alkanes.…”

Section: Introductionmentioning

confidence: 99%

“…The DA model [14][15][16][17][18][19] is based on the observation that the viscosity of real fluids can be mapped onto a universal function by an appropriate choice of two parameters, the core volume and the roughness factor. Although for hard-spheres the core volume, which corresponds to the close-packed volume is athermal, for real fluids a temperature dependence was introduced [14] to account for the fact that the molecules interact through intermolecular potential that contains both repulsive and attractive parts.…”

Section: Introductionmentioning

confidence: 99%

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Extended hard-sphere model for predicting the viscosity of long-chain n-alkanes

Riesco

Vesovic

2016

Fluid Phase Equilibria

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An extended hard-sphere model is presented that can accurately and reliably predict the viscosity of long chain n-alkanes. The method is based on the hard-sphere model of Dymond and Assael, that makes use of an universal function relating reduced viscosity to reduced volume. The existing expression for the molar core volume is extrapolated to long chain n-alkanes, while the roughness factor is determined from experimental data. A new correlation for roughness factor is developed that allows the extended model to reproduce the available experimental viscosity data on long chain n-alkanes up to tetracontane (n-C 40 H 82 ) within ±5 %, at pressure up to 30 MPa. In the dilute gas limit a physically realistic model, based on Lennard-Jones effective potential, is proposed and used to evaluate the zero-density viscosity of n-alkanes to within ±2.4 %, that is better than currently available.

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“…Figure 2 shows the computed methane-n-decane and ethane-n-decane viscosities at 333 K and 40 MPa. The methane-decane data are compared to experimental data from Knapstad et al [9], the ethane-decane viscosities are compared to the empirical correlation of Assael et al [10] The simulations underestimate the viscosities by up to 30% for mixtures rich in n-decanes. At x > 0.5 the deviations are not significant.…”

Section: Resultsmentioning

confidence: 99%

Molecular Simulations As a Tool for Predicting Phase Equilibria and Transport Properties of Fluids

Fuchs

Boutin

Rousseau

1998

Rev. Inst. Fr. Pét.

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Dans cet article, nous passons bri•vement en revue les mŽthodes de simulation molŽculaire applicables ˆ la prŽdiction des propriŽtŽs thermophysiques des fluides et des mŽlanges. Nous montrons, d'une part, comment la mŽthode de Monte-Carlo dans l'ensemble de Gibbs permet de prŽdire le comportement de phase de fluides rŽels dans des conditions telles que l'acquisition de donnŽes expŽrimen-tales serait difficile, voire impossible. D'autre part, nous dŽcrivons les mŽthodes de dynamique molŽculaire utilisŽes pour prŽdire les propriŽtŽs de transport de fluides molŽculaires. Enfin, nous discutons le potentiel de ces mŽthodes pour les applications futures. MOLECULAR SIMULATIONS AS A TOOL FOR PREDICTING PHASE EQUILIBRIA AND TRANSPORT PROPERTIES OF FLUIDSWe briefly review the molecular simulation methods which can be used to predict thermophysical properties of fluids and fluid mixtures. It is shown in this paper, on the one hand, how the Gibbs Ensemble Monte Carlo Method allows phase behavior predictions for real fluids under conditions for which experimental data are difficult or impossible to obtain. On the other hand, the molecular dynamics methods used for predicting transport properties of molecular fluids are described. Finally we discuss possible future applications of these methods. SIMULACIONES MOLECULARES UTILIZADAS COMO HERRAMIENTAS PARA LA PREDICCIîN DES LOS EQUILIBRIOS DE FASES Y LAS PROPIEDADES DE TRANSPORTE DE LOS FLUIDOSSe examinan breve y sucesivamente, los mŽtodos de simulaci-n molecular aplicables a la predicci-n del las propiedades termof'sicas de los fluidos y de las mezclas. En este art'culo se exponen, en primer lugar, c-mo el mŽtodo de Monte Carlo en el conjunto de Gibbs permite predecir el comportamiento de fase de fluidos reales en tales condiciones que la adquisici-n de datos experimentales ser'a dif'cil, por no decir imposible. En segundo lugar, se describen los mŽtodos de din ‡mica molecular utilizados utilizados para predecir las propiedades de transporte de fluidos moleculares, Finalmente, se pone en discusi-n el potencial de estos mŽtodos para las aplicaciones futuras. Copyright © 1998, Institut français du pétrole INTRODUCTIONMolecular simulation and molecular modeling techniques are profitably employed nowadays in several industrial sectors. The use of molecular simulation includes, for instance, the design of new molecules or phases through the prediction of their physical or chemical properties. Knowledge of phase equilibria and transport properties of multicomponent gases and oils is of great economic importance in reservoir modeling, as well as in the planning of transport and in the design of industrial plants. Although the physical properties have, in general, been well studied, certain areas remain extremely difficult to access by experimentation. These include systems under high pressure and temperature as well as molecules for which pure samples may not be readily available. However, there is a great deal of interest in studying these systems precisely because of the existence o...

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Correlation and prediction of dense fluid transport coefficients. III. n-alkane mixtures

Cited by 99 publications

References 23 publications

Diffusion Coefficients of Carbon Dioxide in Eight Hydrocarbon Liquids at Temperatures between (298.15 and 423.15) K at Pressures up to 69 MPa

Diffusion Coefficients of Carbon Dioxide in Eight Hydrocarbon Liquids at Temperatures between (298.15 and 423.15) K at Pressures up to 69 MPa

Extended hard-sphere model for predicting the viscosity of long-chain n-alkanes

Molecular Simulations As a Tool for Predicting Phase Equilibria and Transport Properties of Fluids

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