Prediction of the thermophysical properties of fluid methane from the SSR-MPA potential

Luckas, Michael; Ripke, M.; Lucas, Klaus

doi:10.1016/0378-3812(90)87003-8

Cited by 14 publications

(3 citation statements)

References 17 publications

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“…This has been done so far, using the strategy advocated here, for propane [9], ethane [10], carbon dioxide [11], methane [12] and oxygen [13,14]. The other strategy, using more complicated intermolecular interactions, has also been successful for argon [15], carbon dioxide [16] and methane [17]. No other attempt has been as extensive and convincing as the ones mentioned above.…”

Section: Introductionmentioning

confidence: 96%

Thermodynamics of Fluid Sulfur Hexafluoride from Molecular Dynamics Simulations

Lustig

1995

Ber Bunsenges Phys Chem

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An octahedral 6‐center Lennard‐Jones model for sulfur hexafluoride is used in classical molecular dynamics simulations. A variety of thermodynamic properties are computed over a wide range of the fluid state and compared to data obtained from a preliminary fundamental equation developed by de Reuck et al. [IUPAC Thermodynamic Tables Project Centre, London 1991]. Properties which are correlated well by the empirical fundamental equation are also reproduced accurately by the model.

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Section: Introductionmentioning

confidence: 96%

Thermodynamics of Fluid Sulfur Hexafluoride from Molecular Dynamics Simulations

Lustig

1995

Ber Bunsenges Phys Chem

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“…Recent examples are methane [ 1,2], ethane [3,4], propane [5], oxygen [6,7], carbon dioxide [ 8,9 ], and R 152a [ 10 ] as well as the mixtures methane + ethane [ 11 ] and carbon dioxide +ethane [12]. For nitrogen results for the solid state [13][14][15][16][17][18][19] and the shock wave region [20] are available.…”

Section: Introductionmentioning

confidence: 97%

Prediction of thermodynamic properties for fluid nitrogen with molecular dynamics simulations

Kriebel

Müller²,

Mecke

et al. 1996

Int J Thermophys

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Molecular dynamics simulation results in the isochoric-isothermal ensemble are reported for a two-center Lennard-Jones model of fluid nitrogen characterized by the fixed molecular elongation L = 1/a = 0.3292. New values of e and cr were determined by fitting the vapor pressure and the saturated liquid density of the model to experimental data at 94.67 K. The required vapor-liquid equilibrium data of the model were taken from a study using the NpT + test particle method

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“…The term differs from the term given in reference 1 , in the numerical coefficient of the denominator. This is due to a small errata in the intermolecular potential expression given by Luckas et al, which was used by Guevara et al, for the development of the OSWTEOS. The correct expression for the intermolecular octopole−octopole interaction is the one presented in this work, and it agrees with the expression given also by Lucas…”

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confidence: 99%

Phase Diagrams and Speed of Sound for Fluids of Polar Molecules with Tetrahedral Symmetry

et al. 2000

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We have applied a theoretical equation of state for fluids, modeled by a square well with an embedded point tetrahedral octopole, to predict the behavior of real substances. This equation has four disposal parameters: depth, range, diameter, and octopole moment strength. With this simple four-parameter equation, we are able to predict with reasonable good accuracy the thermodynamics of methane and carbon tetrafluoride. This equation is able to reproduce the experimental vapor−liquid phase diagram and the saturation pressures, except in the critical region. Very good predictions of this equation for the speed of sound are found for both substances in the gaseous region. The selected substances are just an example of the adequacy of this equation to model the behavior of real polar fluids whose molecules have tetrahedral symmetry.

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Prediction of the thermophysical properties of fluid methane from the SSR-MPA potential

Cited by 14 publications

References 17 publications

Thermodynamics of Fluid Sulfur Hexafluoride from Molecular Dynamics Simulations

Thermodynamics of Fluid Sulfur Hexafluoride from Molecular Dynamics Simulations

Prediction of thermodynamic properties for fluid nitrogen with molecular dynamics simulations

Phase Diagrams and Speed of Sound for Fluids of Polar Molecules with Tetrahedral Symmetry

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