The self-diffusion coefficient of liquid methane

Hanley, H. J. M.; Watts, R. O.

doi:10.1080/00268977500101661

Cited by 27 publications

(4 citation statements)

References 22 publications

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“…The molecular dynamics calculations of the thermodynamic properties of methane using a spherical m-6-8 potential are generally successful and complement the previous investigations of the dilute gas properties (Hanley and Klein 1972) and the dense fluid self~diffusion coefficient (Hanley and Watts 1975). The molecular dynamics method is not very satisfactory when applied to the specific heat, but it can be argued that this is a consequence of working with a small system.…”

Section: Discussionmentioning

confidence: 56%

“…emphasized the sensitivity of the pressure of the dense fluid to these scaling parameters when they proposed their accurate pair potential for argon. However, we did not pursue this approach, primarily because the parameters used here are firmly based on a correlation of the properties of dilute gaseous methane (Klein and Hanley 1972;Hanley and Watts 1975) and we do not wish to disrupt this agreement. In any case, the basic assumption used in this study of methane, namely the neglect of nonspherical effects, is such that revised values for (1 and elk would probably have no real significance.…”

Section: (23) Imentioning

confidence: 99%

“…Recently we have calculated the self-diffusion coefficient of dense gas and liquid methane using the method of molecular dynamics (Hanley and Watts 1975). The principal objective of that study was to investigate how well a simple spherically symmetric model pair potential, with parameters determined solely from the bulk properties of the dilute gas, represented transport properties of the liquid at moderate and high densities.…”

Section: Introductionmentioning

confidence: 99%

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Molecular Dynamics Calculation of the Thermodynamic Properties of Methane

Hanley¹,

Watts²

1975

Aust. J. Phys.

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Thermodynamic properties of methane in the dense gas and liquid states have been calculated by the method of molecular dynamics. The methane pair interactions were modelled using a spherically symmetric m-6-8 potential, and the most significant three-body and quantum effects were included. Agreement between calculated and experimental values for the energy and pressure is generally good except at low temperatures and high densities. The specific heat at constant volume is also briefly discussed.

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Section: Discussionmentioning

confidence: 56%

Section: (23) Imentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Molecular Dynamics Calculation of the Thermodynamic Properties of Methane

Hanley¹,

Watts²

1975

Aust. J. Phys.

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“…Diffusion involves repeated small displacements, each much smaller than the diameter of a fluid molecule. The temperature has a small role but the dominant factor is the free volume (V -Vo), where Vo is the lower limit of the volume V where the molecules are too crowded to permit diffusion or bulk flow (25)(26)(27)(28)(29)(30)(31).…”

Section: B Liquid Phasementioning

confidence: 99%

Cation transport in isomeric pentanes: effects of temperature, density, and molecular shape

György¹,

Gee²,

Freeman³

1985

Can. J. Chem.

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The cation mobility p+ is measured in n-pentane, iso-pentane, neo-pentane, and mixtures of n-and neo-pentane over conditions from the normal liquid, through the critical fluid, to the low density gas. Most of the liquid data correlate with the reduced temperature TIT,. The TIT, reflects free volume and viscosity changes. Comparison is made to neutral molecule diffusion. The transition from viscosity control of mobility in the liquid to density control in the dilute gas occurs over the reduced viscosity region 3 > qlq. > 0.6, which corresponds to the reduced density region 1.9 > nln, > 0.5. In the saturated gas n p + is similar in all pentanes, but iso-3 n-> neo-pentane. At constant density dp.+/dT 2 0 for gases. The average momentum transfer cross sections in the n-lneo-pentane mixtures are similar to those in neo-pentane at low T but similar to those in n-pentane at high T. The present findings are combined with previous electron mobility data in addressing the effect of hydrocarbon molecular (external) shape on the electric breakdown strength of gases.ISTVAN GYORGY, NORMAN GEE et GORDON R. FREEMAN. Can. J. Chem. 63, 1 105 (1985). On a mesurC la mobilitt p.+ du cation dans le n-pentane, I'iso-pentane, le nto-pentane et dans les mklanges de n-et de ne'o-pentane dans des conditions allant du liquide normal, au fluide critique et finalement jusqu'au gaz de faible densitC. Pour la plupart des donnCes relatives au liquide, il existe une corrClation avec la tempkrature rCduite TIT,. Le rapport TIT, reflkte les variations du volume libre et de la viscositC. On a Ctabli une comparaison avec la diffusion de molCcules neutres. La transition, partir du contrble viscosimCtrique de la mobilitC du liquide jusqu'au contrble de la densit6 du gaz diluC, se produit dans la rCgion de viscositC rCduite 3 > qlq. > 0,6 qui correspond a la rkgion de densit6 rCduite 1,9 > nln, > 0,5. Dans les gas saturts, la valeur de n p + est identique dans tous les pentanes et elle varie suivant: iso-2 n-> ne'o-pentane. Pour une densite constante, dp.+/dT 2 0 pour les gaz. A basse temperature, les sections droites moyennes des transferts de moment dans les mtlanges de n-lne'o-pentane sont identiques i celles du nto-pentane; par ailleurs, i hautes temperatures, elles sont identiques a celles du n-pentane. On combine ces renseignements avec les donnCes obtenues antkrieurement sur la mobilitt de I'tlectron pour Ctudier I'effet de la forme externe de I'hydrocarbure i 1'Ctat molCculaire sur la force de rupture Clectrique des gaz.[Traduit par le journal]

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Molecular Dynamics Studies on the Partially Miscible Binary Liquid Mixture Methane/Tetrafluoromethane Based on Lennard‐Jones (12–6) Potentials

Hoheisel

1977

Ber Bunsenges Phys Chem

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The self-diffusion coefficients and radial pair-distribution functions for a 256 particle system of the liquid mixture CH,/CF, over a concentration range of 0.2 -0.8 mole fraction methane and a temperature range of 100-160 K were calculated by molecular dynamics calculations (MDC) with Lennard-Jones potentials. The calculations included the region of the critical solution point, which has been experimentally determined to be at 0.57 mole fraction methane and 94.5 K. -The M D C results indicate the critical region to lie around 0.55 mole fraction methane and 100-115 K. Fluctuations of the mean-square-displacement of particles and changes in the pair-distribution functions of the model system are in good agreement with the experimentally derived picture of a microscopic phase separation near the critical point. Selbstdiffusionskoeffizienten und radiale Paarverteilungsfunktionen wurden molekulardynamisch fur die flussige Mischung CH,/CF, im Konzentrationshereich 0.2 -0,8 Molenbruch Methan zwischen 100 und 160 K berechnet. Die Rechnungen wurden mit einem 256-Tedchen-System auf der Grundlage von Lennard-Jones -Wechselwirkungspotentialen ausgefiihrt. Sie beziehen sich auch auf den Bereich des kritischen Entmischungspunktes, der experimentell bei 0,57 Molenbruch Methan und 9 4 3 K festgestellt wurde. -Die Ergebnisse der Simulation zeigen das Gebiet der kritiscken Entmischung bei 0,55 und 110 -115 K an. Schwankungen des mittleren Verschiebungsquadrates der Teilchen und h d e r u n g e n in den Paarverteilungsfunktionen des Modellsystems stirnmen gut uberein mit dem experimentell abgeleiteten Rild einer mikroskopisch vorgebildeten Phasentrennung in der NLhe des kritischen Entmischungspunktes. , ---CHL -component \ -\

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The self-diffusion coefficient of liquid methane

Cited by 27 publications

References 22 publications

Molecular Dynamics Calculation of the Thermodynamic Properties of Methane

Molecular Dynamics Calculation of the Thermodynamic Properties of Methane

Cation transport in isomeric pentanes: effects of temperature, density, and molecular shape

Molecular Dynamics Studies on the Partially Miscible Binary Liquid Mixture Methane/Tetrafluoromethane Based on Lennard‐Jones (12–6) Potentials

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