Extending the approach of the temperature-dependent potential to the small alkanes CH4, C2H6, C3H8, n-C4H10, i-C4H10, n-C5H12, C(CH3)4, and chlorine, Cl2

Hohm, Uwe; Zarkova, L.

doi:10.1016/j.chemphys.2003.11.026

Cited by 17 publications

(33 citation statements)

References 56 publications

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“…In the temperature range being treated, methane molecules remain largely on their zero vibrational levels and, consequently, δ = 0 [22]. For other molecules, the frequency range does not exceed 200-300 cm -1 .…”

Section: Analysis Of Obtained Results and Recommended Datamentioning

confidence: 99%

Interaction potentials of nine quasi-spherical molecules in the database on the transport properties of gases

2004

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Experimental data on the second virial coefficient and viscosity are generalized using (m-6) Lennard-Jones potentials with four and three parameters for a group of rarefied gases consisting of quasi-spherical molecules with tetra-and octahedral symmetry. Analysis is made of correlations of the parameters of potentials with the structural characteristics of molecules and critical temperatures of substances. The parameters of three-parameter (m-6) Lennard-Jones potential for nine molecules of CH 4 , CF 4 , CCl 4 , C(CH 3 ) 4 , SiCl 4 , Si(CH 3 ) 4 , SF 6 , MoF 6 , and WF 6 are included in the EPIDIF information-and-computation database (epitaxy and diffusion processes) on the transport properties of rarefied gases and gas mixtures.

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Section: Analysis Of Obtained Results and Recommended Datamentioning

confidence: 99%

Interaction potentials of nine quasi-spherical molecules in the database on the transport properties of gases

2004

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“…We have already demonstrated that by using the LJTDP we are able to calculate some thermophysical properties of the pure alkanes C n H 2n+2 (n < 6) within their experimental error bars [2,3]. In this work, we have shown that the application of simple mixing rules on the PP of the pure substances can account for a reasonable accurate calculation of interaction virial coefficients, viscosities, and binary diffusion coefficients.…”

Section: Correlation Of the Potential Parameters With Other Physicallmentioning

confidence: 85%

“…A second linear relation has been observed between R m AA (0) and the cube root of the molecular volume V 1/3 m,A , as defined by the 0.001 au envelope of the electronic density [2]. We also additionally consider in this case the properties of binary mixtures.…”

Section: Correlation Of the Potential Parameters With Other Physicallmentioning

confidence: 87%

“…In this work, we have shown that the application of simple mixing rules on the PP of the pure substances can account for a reasonable accurate calculation of interaction virial coefficients, viscosities, and binary diffusion coefficients. In one of our earlier studies we have revealed [2] that the dispersion-interaction energy constant, for the pure alkanes (A = B) is linearly related to the exact C 6,AA which can be obtained, e.g., from dipole-oscillator strength distributions (DOSDs) [14]. Here we also consider C * 6,AB for the binary mixtures, A = B, which can be calculated via Eq.…”

Section: Correlation Of the Potential Parameters With Other Physicallmentioning

confidence: 98%

“…Low-density thermophysical properties of these molecules have been described successfully via the Lennard-Jones temperature-dependent potential, LJTDP [2,3]:…”

Section: Introductionmentioning

confidence: 99%

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Thermophysical Properties of Low-Density Pure Alkanes and Their Binary Mixtures Calculated by Means of an (n-6) Lennard-Jones Temperature-Dependent Potential

2006

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Self-consistent calculations of interaction pVT-virial coefficients B 12 (T ), viscosities η mix (T ), and diffusion coefficients D 12 (T ) of binary mixtures of the alkanes C n H 2n+2 (n < 6) are presented. This study is based on the recently developed model of the (n-6) Lennard-Jones temperature-dependent potential (LJTDP) and uses already obtained potential parameters of the pure alkanes as input data. The well-known and simple Lorentz-Berthelot (LB) and the more elaborate Tang-Toennies (TT) mixing rules are applied to the potential parameters of the pure alkanes in order to determine those of the mixtures. The new Hohm-Zarkova-Damyanova (HZD) mixing rule, which is an extension of the TT-mixing rule, is also considered. The HZD takes into account that for the LJTDP model, in general, the repulsive parameter is an independent variable whose value n = 12. As in a recent examination of binary mixtures of globular molecules, the LB-mixing rule is superior to TT-and HZD-mixing rules when calculating equilibrium properties such as B 12 (T ). For the transport properties η mix (T ) and D 12 (T ), the new mixing rule performs slightly better.

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Comparison of Lorentz–Berthelot and Tang–Toennies Mixing Rules Using an Isotropic Temperature-Dependent Potential Applied to the Thermophysical Properties of Binary Gas Mixtures of CH₄, CF₄, SF₆, and C(CH₃)₄with Ar, Kr, and Xe

Zarkova¹,

Hohm²,

Damyanova³

2004

International Journal of Thermophysics

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In this paper the isotropic temperature-dependent potential (ITDP) approach and the concepts introduced in our previous papers have been used to calculate equilibrium and transport properties of low-density gas mixtures. The twelve binary mixtures considered here are: Ar-CH 4 , Ar-CF 4 , Ar-SF 6 , Ar-C(CH 3 ) 4 , Kr-CH 4 , Kr-CF 4 , Kr-SF 6 , Kr-C(CH 3 ) 4 , Xe-CH 4 , Xe-CF 4 , Xe-SF 6 and Xe-C(CH 3 ) 4 . The (n − 6) Lennard-Jones potential parameters n (repulsive parameter), R m (equilibrium distance), and ε (potential well depth) of the pure noble gases Ar, Kr, and Xe are obtained by a minimization of the sum of squared deviations between experimental and calculated viscosity (η), and second pVT (B) and acoustic (β) virial coefficients normalized to their relative experimental error a exp . The number of included experimental points for B, β, η was N = 305, 210, and 167 for Ar, Kr, and Xe, respectively. For the pure globular gases the potential parameters were taken from previous publications. The calculations of B, η, and ρD 12 of binary mixtures were compared with experimental data by using two different mixing rules (Lorentz-Berthelot and Tang-Toennies). Recommended sets and fitting formulae for the potential parameters that can be used for the calculation of low-pressure thermophysical properties of these mixtures are provided.

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Extending the approach of the temperature-dependent potential to the small alkanes CH4, C2H6, C3H8, n-C4H10, i-C4H10, n-C5H12, C(CH3)4, and chlorine, Cl2

Cited by 17 publications

References 56 publications

Interaction potentials of nine quasi-spherical molecules in the database on the transport properties of gases

Interaction potentials of nine quasi-spherical molecules in the database on the transport properties of gases

Thermophysical Properties of Low-Density Pure Alkanes and Their Binary Mixtures Calculated by Means of an (n-6) Lennard-Jones Temperature-Dependent Potential

Comparison of Lorentz–Berthelot and Tang–Toennies Mixing Rules Using an Isotropic Temperature-Dependent Potential Applied to the Thermophysical Properties of Binary Gas Mixtures of CH₄, CF₄, SF₆, and C(CH₃)₄with Ar, Kr, and Xe

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Extending the approach of the temperature-dependent potential to the small alkanes CH4, C2H6, C3H8, n-C4H10, i-C4H10, n-C5H12, C(CH3)4, and chlorine, Cl2

Cited by 17 publications

References 56 publications

Interaction potentials of nine quasi-spherical molecules in the database on the transport properties of gases

Interaction potentials of nine quasi-spherical molecules in the database on the transport properties of gases

Thermophysical Properties of Low-Density Pure Alkanes and Their Binary Mixtures Calculated by Means of an (n-6) Lennard-Jones Temperature-Dependent Potential

Comparison of Lorentz–Berthelot and Tang–Toennies Mixing Rules Using an Isotropic Temperature-Dependent Potential Applied to the Thermophysical Properties of Binary Gas Mixtures of CH4, CF4, SF6, and C(CH3)4with Ar, Kr, and Xe

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Comparison of Lorentz–Berthelot and Tang–Toennies Mixing Rules Using an Isotropic Temperature-Dependent Potential Applied to the Thermophysical Properties of Binary Gas Mixtures of CH₄, CF₄, SF₆, and C(CH₃)₄with Ar, Kr, and Xe