Effective Intermolecular Potential for Fluid Hydrogen Sulfide

Kristóf, Tamás; Liszi, János

doi:10.1021/jp9707495

Cited by 102 publications

(139 citation statements)

References 11 publications

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“…In addition, the influence of the combining rules was also analysed in this system and no significant differences were found between the obtained results using both Lorentz-Berthelot and Kong rules (certainly due to the similarity of the sigma of CH 4 and H 2 S).…”

Section: Discussionmentioning

confidence: 97%

“…In addition, from a comparison of the results of simple LJ and IMP models with those of the LJP one, we can deduce that the differences come from the way cross interactions between CO 2 with both H 2 S and CH 4 for H 2 S-CO 2 mixtures, for the three models tested and two combining rules.…”

Section: Ch 4 -H 2 S-co 2 and H 2 S-co 2 Mixturesmentioning

confidence: 90%

“…In addition, tables V and VI indicate that the combining rules do not affect the results, whatever the potential is. This result is certainly linked to the fact that, the sigma parameters of CH 4 and H 2 S are very similar which lead to similar cross molecular parameters whatever the combing rules. So, for such mixtures and thermodynamic conditions, the choice of the models and combining rules does not seem to be of great importance.…”

Section: Mixturesmentioning

confidence: 92%

See 2 more Smart Citations

Molecular Dynamics Simulation of Acid Gas Mixtures: A Comparison between Several Approximations

Galliéro

Nieto‐Draghi

Boned

et al. 2007

Ind. Eng. Chem. Res.

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Molecular dynamics simulations of CH4, CO2, H2S, and their mixtures, chosen as representative of acid gas mixtures, have been performed. Static properties (pressure or density) and dynamic properties (shear viscosity) have been computed. A comparison has been performed between results from three different models: a simple Lennard-Jones (LJ) model, an isotropic multipolar (IMP) one, and the usual LJ plus point charge (LJP). For pure fluids, a reasonable agreement is found between all three models and experiments except for CO2, for which the LJ model suffers from its lack of electrostatic contributions. Concerning CH4−H2S mixtures, results obtained using the three molecular models are consistent with each other for static and dynamic properties. In addition, no significant differences between the results obtained using both Lorentz−Berthelot and Kong combining rules were noticed. For the CH4−H2S−CO2 mixture, the situation is different: a strong dependence of the pressure on the molecular models as well as on the combining rules, in the case of the LJP model, has been noted. Shear viscosity was found to be less dependent on the choice of models and combining rules. Thanks to simulations on H2S−CO2 mixtures, it has been found that the way cross interactions are treated between these two compounds explains the discrepancies for CH4−H2S−CO2 mixtures. For the systems studied, the IMP approximation seems to be the best option for engineering calculations of physical properties because it is quick to compute, ensures accuracy, and is weakly dependent on the combining rules employed. In addition, it is shown that a van der Waals one fluid model combined with an accurate LJ equation of state together with a correlation on viscosity is able to provide results consistent with simulations (on both LJ and IMP models). Such a result makes this correlative scheme a good alternative for industrial applications.

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Section: Discussionmentioning

confidence: 97%

Section: Ch 4 -H 2 S-co 2 and H 2 S-co 2 Mixturesmentioning

confidence: 90%

Section: Mixturesmentioning

confidence: 92%

See 1 more Smart Citation

Molecular Dynamics Simulation of Acid Gas Mixtures: A Comparison between Several Approximations

Galliéro

Nieto‐Draghi

Boned

et al. 2007

Ind. Eng. Chem. Res.

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“…The typical accuracy of reproduction is ±5% for vapor pressure and ±1% for saturated liquid density. [9][10][11][12][13][14][15][16] However, it is usually not known how molecular interaction models perform in homogeneous regions. We performed simulations for some ten molecular models [9][10][11][12][13][14][15][16] representing fluids of very different nature at various state points in the homogeneous regions, and compared A r mn results with the best available FEOS correlations from the literature.…”

Section: Molecular Simulation and Feos Correlationmentioning

confidence: 99%

Communication: Fundamental equation of state correlation with hybrid data sets

Rutkai

Thol

Lustig

et al. 2013

The Journal of Chemical Physics

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“…[16][17][18][19][20] The main problem when trying to model H 2 S adsorption is that the choice of the interatomic potential parameters is of key importance. Despite the availability of a number of force field parameters, [21][22][23][24][25][26][27][28] they are often quite complex and their performance in modelling adsorption has not been tested extensively so far. One problem in which we are particularly interested is the adsorption of H 2 S on Cu-BTC.…”

Section: Introductionmentioning

confidence: 99%

Adsorption of hydrogen sulphide on Metal-Organic Frameworks

et al. 2013

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Three new sets of interatomic potentials to model hydrogen sulphide (H 2 S) have been fitted. One of them is a 3-sites potential (which we named 3S) and the other two are 5-sites potentials (which we named 5S and 5Sd). The molecular dipole of the 3S and 5S potentials is 1.43 D, which is the value usually employed for H 2 S potentials, while the dipole of the 5Sd is the dipole measured experimentally for the H 2 S molecule, circa 0.974 D. The interatomic potentials parameters were obtained by fitting the experimental vapourliquid equilibrium, vapour pressure and liquid density curves. The potential parameters fitted so far for H 2 S have been obtained applying long-range corrections to the Lennard-Jones energy. For that reason, when a cut and shift of the Lennard-Jones potentials is applied they do not yield the correct results. We employed a cut and shift of the Lennard-Jones potentials in the fitting procedure, which facilitates the use of the new potentials to model H 2 S adsorption on systems such as Metal-Organics Frameworks (MOFs). We have employed the newly developed potentials to study the adsorption of H 2 S on Cu-BTC, MIL-47 and IRMOF-1 and the results agree with the available electronic structures calculations. All calculations (both quantum and interatomic potential-based) predict that H 2 S does not bind to the Cu atoms in Cu-BTC.

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Effective Intermolecular Potential for Fluid Hydrogen Sulfide

Cited by 102 publications

References 11 publications

Molecular Dynamics Simulation of Acid Gas Mixtures: A Comparison between Several Approximations

Molecular Dynamics Simulation of Acid Gas Mixtures: A Comparison between Several Approximations

Communication: Fundamental equation of state correlation with hybrid data sets

Adsorption of hydrogen sulphide on Metal-Organic Frameworks

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