Molecular simulation of the Joule–Thomson inversion curve of carbon dioxide

Chacı́n, A.; Vázquez, J.M.; Müller, Erich A.

doi:10.1016/s0378-3812(99)00264-2

Cited by 47 publications

(31 citation statements)

References 30 publications

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“…via compressibility [30,31] or via thermal expansivity [32], to simulate the JT inversion curve. Work on more complex fluids is still scarce, examples are Escobedo et al [33] (nitrogen), Chacín et al [35] (carbon dioxide), Lísal et al [36] (R32), Kristóf et al [37] (hydrogen sulphide), or a recent work of our group [25] dealing with fifteen different pure substances (including methane, carbon dioxide, R134a, R143a, R152a) and the mixture air. Two publications, dealing with multi-component natural gas mixtures, should be mentioned: Escobedo et al [33] predicted the JT inversion curve for a seven-component system, but compared it to cubic EOS data only.…”

Section: Molecular Model and Simulation Methodsmentioning

confidence: 99%

Joule–Thomson inversion curves of mixtures by molecular simulation in comparison to advanced equations of state: Natural gas as an example

Vrabec

Kumar

Hasse

2007

Fluid Phase Equilibria

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Section: Molecular Model and Simulation Methodsmentioning

confidence: 99%

Joule–Thomson inversion curves of mixtures by molecular simulation in comparison to advanced equations of state: Natural gas as an example

Vrabec

Kumar

Hasse

2007

Fluid Phase Equilibria

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“…In the case that concerns us here, both ethane and ethylene have been considered as a two center uncharged LJ molecule with a quadrupole moment placed at the center of mass (2CLJQ). This particular force field has been used to study and predict vapor liquid equilibria in mixtures (Stoll et al 2003), transport properties (Fernández et al 2005a(Fernández et al , 2005b, derivative thermodynamic properties such as Joule-Thomson inversion curves (Chacin et al 1999;Vrabec et al 2005) and has been used in adsorption studies (Curbelo and Müller 2005). Briefly, the overall energy (4):…”

Section: Cljqmentioning

confidence: 99%

Behavior of ethylene and ethane within single-walled carbon nanotubes. 1-Adsorption and equilibrium properties

Cruz

Müller

2009

Adsorption

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Endohedral adsorption properties of ethylene and ethane onto single-walled carbon nanotubes were investigated using a united atom (2CLJQ) and a fully atomistic (AA-OPLS) force fields, by Grand Canonical Monte Carlo and Molecular Dynamics techniques. Pure fluids were studied at room temperature, T = 300 K, and in the pressure ranges 4 × 10 −4 < p < 47.1 bar (C 2 H 4 ) and 4 × 10 −4 < p < 37.9 bar (C 2 H 6 ). In the low pressure region, isotherms differ quantitatively depending on the intermolecular potential used, but show the same qualitative features. Both potentials predict that ethane is preferentially adsorbed at low pressures, and the opposite behavior was observed at high loadings. Isosteric heats of adsorption and estimates of low pressure Henry's constants, confirmed that ethane adsorption is the thermodynamically favored process at low pressures. Binary mixtures of C 2 H 4 /C 2 H 6 were studied under several (p, T ) conditions and the corresponding selectivities towards ethane, S, were evaluated. Small values of S < 4 were found in all cases studied. Nanotube geometry plays a minor role on the adsorption properties, which seem to be driven at lower pressures primarily by the larger affinity of the alkane towards the carbon surface and at higher pressures by molecular volume and packing effects. The fact that the selectivity towards ethane is similar to that found earlier on carbon slit pores and larger diameter nanotubes points to the fact that the peculiar 1-D geometry of the nanotubes provides no particular incentive for the adsorption of either species.

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“…This can be explained by eqn. (10) in which molar volume tends to inÐnity while T a P [ 1 tends to zero in the low pressure limit. Therefore it is not surprising that the JouleÈThomson coefficient diverges while is still converging.…”

Section: Numerical Aspects Of ñUctuation Determinationmentioning

confidence: 99%

Prediction of thermodynamic derivative properties of fluids by Monte Carlo simulation

Lagache

Ungerer

Boutin

et al. 2001

Phys. Chem. Chem. Phys.

119

126

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We compute second order derivatives of the Gibbs energy by Monte Carlo simulation in the isobaricÈisothermal ensemble for Ñuids made of rigid and Ñexible molecules and test the accuracy of the simple interactions potential. The thermal expansivity and the isothermal compressibility can be calculated directly during a simulation run. The total heat capacity is obtained as the sum of the residual heat capacity computed using the Ñuctuation method and the ideal heat capacity, which cannot be determined by Monte Carlo simulation and must be taken from experimental data. The JouleÈThomson coefficient is obtained by the combined use of thermal expansivity and total heat capacity. The Ñuctuation method proves to converge very well, with limitation at low pressure for the JouleÈThomson coefficient. The Ñuctuation method has been extensively tested on pure light hydrocarbons (methane, ethane and butane) in the vapour and liquid states. In the case of methane, we used a united atom Lennard-Jones potential (D.J. Oprzynski, A. and J. Mo ller, Mu ller Fischer, Mol. Phys., 1992, 75, 363). Detailed comparison with experimental heat capacities, volumetric properties and JouleÈThomson coefficients at pressures up to 100 MPa showed excellent agreement. The inversion of the JouleÈThomson e †ect is predicted with an excellent accuracy. In the case of ethane and n-butane, we used an anisotropic united atoms potential (P. Ungerer, C.

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Molecular simulation of the Joule–Thomson inversion curve of carbon dioxide

Cited by 47 publications

References 30 publications

Joule–Thomson inversion curves of mixtures by molecular simulation in comparison to advanced equations of state: Natural gas as an example

Joule–Thomson inversion curves of mixtures by molecular simulation in comparison to advanced equations of state: Natural gas as an example

Behavior of ethylene and ethane within single-walled carbon nanotubes. 1-Adsorption and equilibrium properties

Prediction of thermodynamic derivative properties of fluids by Monte Carlo simulation

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