Optimized Mie potentials for phase equilibria: Application to noble gases and their mixtures with n-alkanes

Mick, Jason R.; Barhaghi, Mohammad Soroush; Jackman, Brock; Rushaidat, Kamel; Schwiebert, Loren; Potoff, Jeffrey J.

doi:10.1063/1.4930138

Cited by 51 publications

(36 citation statements)

References 69 publications

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“…For mixtures of n-alkanes with noble gases, Mick et al [32] developed force fields based on the Mie potential. The above mentioned models [28][29][30][31][32] use a dispersive exponent m = 6. A repulsive exponent n = 16 is used for alkenes and alkanes [28,30], n = 14 for olefins, alkanes and methane [28,29], n = 12 for ether groups [31], and 36 ≤ n ≤ 44 for perfluoroalkanes [28].…”

Section: Introductionmentioning

confidence: 99%

“…for n-alkanes [28,29], perfluoroalkanes [28], alkenes [30], n-olefins [29], ethers [31]. For mixtures of n-alkanes with noble gases, Mick et al [32] developed force fields based on the Mie potential. The above mentioned models [28][29][30][31][32] use a dispersive exponent m = 6.…”

Section: Introductionmentioning

confidence: 99%

“…For mixed interactions, the arithmetic mean value is used for the exponents [28]. The parameters of these molecular models were adjusted to bulk properties of the VLE [28][29][30][31][32][33]. Moreover, Jackson and co-workers developed a large number of coarse grained models based on the Mie potential, e.g.…”

Section: Introductionmentioning

confidence: 99%

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Simultaneous description of bulk and interfacial properties of fluids by the Mie potential

et al. 2016

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The vapor-liquid equilibrium (VLE) of the Mie potential, where the dispersive exponent is constant (m = 6) while the repulsive exponent n is varied between 9 and 48, is systematically investigated by molecular simulation. For systems with planar vapor-liquid interfaces, long-range correction expressions are derived, so that interfacial and bulk properties can be computed accurately. The present simulation results are found to be consistent with the available body of literature on the Mie fluid which is substantially extended. On the basis of correlations for the considered thermodynamic properties, a multicriteria optimization becomes viable. Thereby, users can adjust the three parameters of the Mie potential to the properties of real fluids, weighting different thermodynamic properties according to their importance for a particular application scenario. In the present work, this is demonstrated for carbon dioxide for which different competing objective functions are studied which describe the accuracy of the model for representing the saturated liquid density, the vapor pressure and the surface tension. It is shown that models can be found which describe simultaneously the saturated liquid density and vapor pressure with good accuracy, and it is discussed to what extent this accuracy can be upheld as the model accuracy for the surface tension is further improved.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Simultaneous description of bulk and interfacial properties of fluids by the Mie potential

et al. 2016

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“…And, the repulsion exponent of the cross-interactions, , has been deduced from an arithmetic average as [30]:…”

Section: Fluid Modelsmentioning

confidence: 99%

Elemental and isotopic fractionation of noble gases in gas and oil under reservoir conditions: Impact of thermodiffusion⋆

et al. 2019

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Noble gases, and the way they fractionate, is a promising approach to better constrain origin, migration and initial state distributions of fluids in gas and oil reservoirs. Thermodiffusion, is one of the phenomena that may lead to isotope and elemental fractionation of noble gases. However, this effect, assumed to be small, has not been quantified, nor measured, in oil and gas under reservoir conditions. Thus, in this work, molecular dynamics simulations have been performed to compute the thermal diffusion factors of noble gases, in a dense gas (methane) and in an oil (n-hexane) under high pressures. Interestingly, it has been found that thermal diffusion factors, associated to both isotopic ( 36 Ar, 40 Ar) and elemental fractionations of noble gases ( 4 He, 20 Ne, 40 Ar, 84 Kr and 131 Xe) in gas and oil, could be expressed as linear functions of the reduced masses. Regarding the amplitude of the phenomena, it has been found that, in a stationary 1D oil or gas fluid column, thermodiffusion due to a typical geothermal gradient has an impact on noble gas isotopic and elemental fractionation which is of the same order of magnitude than gravity segregation, but opposite in sign. In addition, the relative impact of thermodiffusion on isotopic and elemental fractionations depends on the fluid type which is another interesting feature. Thus, these first numerical results on isotopic and elemental fractionation of noble gases by thermodiffusion in simple pure gas and oil emphasize their interest as natural tracers that could be used to improve the pre-exploitation description of oil and gas reservoirs.

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“…where , , and are the separation, well depth, and collision diameter, respectively, for Mie potential has been optimized for noble gases [72,73], linear and branched alkane [9,54], n-alkyne [74]. All non-bonded parameters used in this work are listed in Table S1.…”

Section: -= × 2 ×mentioning

confidence: 99%

Molecular exchange Monte Carlo: A generalized method for identity exchanges in grand canonical Monte Carlo simulations

Barhaghi

Torabi

Nejahi

et al. 2018

The Journal of Chemical Physics

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A generalized identity exchange algorithm is presented for Monte Carlo simulations in the grand canonical ensemble. The algorithm, referred to as molecular exchange Monte Carlo, may be applied to multicomponent systems of arbitrary molecular topology and provides significant enhancements in the sampling of phase space over a wide range of compositions and temperatures. Three different approaches are presented for the insertion of large molecules, and the pros and cons of each method are discussed. The performance of the algorithms is highlighted through grand canonical Monte Carlo histogram-reweighting simulations performed on a number of systems, which include methane+n-alkanes, butane+perfluorobutane, water+impurity, and 2,2,4-trimethylpentane+neopentane. Relative acceptance efficiencies for molecule transfers of up to 400 times that of standard configurational-bias Monte Carlo are obtained.

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Optimized Mie potentials for phase equilibria: Application to noble gases and their mixtures with n-alkanes

Cited by 51 publications

References 69 publications

Simultaneous description of bulk and interfacial properties of fluids by the Mie potential

Simultaneous description of bulk and interfacial properties of fluids by the Mie potential

Elemental and isotopic fractionation of noble gases in gas and oil under reservoir conditions: Impact of thermodiffusion⋆

Molecular exchange Monte Carlo: A generalized method for identity exchanges in grand canonical Monte Carlo simulations

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