The isotropic temperature-dependent potential describing the binary interactions in gaseous and

Zarkova, L.; Pirgov, P

doi:10.1088/0953-4075/29/19/014

Cited by 10 publications

(4 citation statements)

References 12 publications

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“…12 It was introduced in order to speed up the calculations for heavy molecules ͑UF 6 , 23 WF 6 , 23,24 MoF 6 23,24 ͒ and mixtures of different globular molecules. 31 It permits us to obviate some theoretical difficulties bound to the calculation of the viscosity of the considered globular gas as a mixture of different vibrationally excited states.…”

Section: Isotropic Temperature-dependentmentioning

confidence: 99%

pVT –Second Virial Coefficients B(T ), Viscosity η(T ), and Self-Diffusion ρD(T) of the Gases: BF3, CF4, SiF4, CCl4, SiCl4, SF6, MoF6, WF6, UF6, C(CH3)4, and Si(CH3)4 Determined by Means of an Isotropic Temperature-Dependent Potential

Zarkova

Hohm²

2002

Journal of Physical and Chemical Reference Data

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We present results on self-consistent calculations of second pVT–virial coefficients B(T), viscosity data η(T), and diffusion coefficients ρD(T) for eleven heavy globular gases: boron trifluoride (BF3), carbon tetrafluoride (CF4), silicon tetrafluoride (SiF4), carbon tetrachloride (CCl4), silicon tetrachloride (SiCl4), sulfur hexafluoride (SF6), molybdenum hexafluoride (MoF6), tungsten hexafluoride (WF6), uranium hexafluoride (UF6), tetramethyl methane (C(CH3)4, TMM), and tetramethyl silane (Si(CH3)4, TMS). The calculations are performed mainly in the temperature range between 200 and 900 K by means of isotropic n−6 potentials with temperature-dependent separation rm(T) and potential well depth ε(T). The potential parameters at T=0 K (ε, rm, n) and the enlargement of the first level radii δ are obtained solving an ill-posed problem of minimizing the squared deviations between experimental and calculated values normalized to their relative experimental error. The temperature dependence of the potential is obtained as a result of the influence of vibrational excitation on binary interactions. This concept of the isotropic temperature-dependent potential (ITDP) is presented in detail where gaseous SF6 will serve as an example. The ITDP is subsequently applied to all other gases. This approach and the main part of the results presented here have already been published during 1996–2000. However, in some cases the data are upgraded due to the recently improved software (CF4, SF6) and newly found experimental data (CF4, SiF4, CCl4, SF6).

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Section: Isotropic Temperature-dependentmentioning

confidence: 99%

pVT –Second Virial Coefficients B(T ), Viscosity η(T ), and Self-Diffusion ρD(T) of the Gases: BF3, CF4, SiF4, CCl4, SiCl4, SF6, MoF6, WF6, UF6, C(CH3)4, and Si(CH3)4 Determined by Means of an Isotropic Temperature-Dependent Potential

Zarkova

Hohm²

2002

Journal of Physical and Chemical Reference Data

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“…The model and procedure of obtaining potential parameters are described in detail elsewhere (see for example Zarkova 1996, Zarkova andPirgov 1995). We used in the calculations of B and η a four-parameter (n − 6) Lennard-Jones potential with temperature-dependent equilibrium distance r (eff) m and potential-well depth ε (eff) V…”

Section: General Considerationmentioning

confidence: 99%

“…As expected, such a potential is applicable only for the calculation of properties of the same type. Progress was achieved recently in developing more complicated models for simultaneous fits of the transport and equilibrium data for SF 6 (Boushehri et al 1987, Aziz et al 1991, Zarkova 1996, CF 4 (Boushehri et al 1987, Stefanov 1992, Zarkova 1996, UF 6 (Zarkova and Pirgov 1995), WF 6 and MoF 6 (Zarkova and Pirgov 1996) and CCl 4 (Zarkova et al 1997).…”

Section: Introductionmentioning

confidence: 99%

An approach to the calculation of self-consistent thermophysical properties of scarcely examined heavy gaseous halides

Zarkova¹,

Petkov²,

Pirgov³

1998

J. Phys. B: At. Mol. Opt. Phys.

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The transport and equilibrium properties of SiF 4 and SiCl 4 are calculated in the temperature range 200-840 K from temperature-dependent, spherically symmetric intermolecular potentials. The potential parameters are obtained by minimization of the deviations between calculated and measured second virial coefficient and viscosity data. The obtained potential parameters are compared with those of the previously studied CF 4 , SiF 4 and CCl 4 .

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“…The binary interactions are described by means of an effective isotropic potential with temperature-dependent parameters (Zarkova 1996). This model has already been applied with success for pure heavy globular gases (CF 4 and SF 6 , Zarkova 1996; UF 6 , Zarkova and Pirgov 1995;WF 6 and MoF 6 , Zarkova and Pirgov 1996). Recently, the investigation of the collision-induced light scattering (CILS) spectra of CF 4 -CF 4 and SF 6 -SF 6 (Meinander 1993) has shown that no available isotropic potentials can simultaneously reproduce the viscosity, the second virial coefficient and the spectroscopic data.…”

Section: Introductionmentioning

confidence: 99%

A new approach to calculating the thermophysical properties of binary mixtures containing heavy globular molecules

Zarkova¹

1997

J. Phys. B: At. Mol. Opt. Phys.

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A new method for calculating equilibrium and transport properties of mixtures containing heavy globular molecules is proposed. The interaction between equal and unequal molecules is described by means of isotropic temperature-dependent potentials (ITDP). The deviations of the calculated mixed and interaction second virial coefficients from the corresponding experimental values are 3 - 5 times lower than those obtained when the traditional extended law of corresponding states is used. The most accurate measured mixture viscosity data have been reproduced by means of the same potential parameters within an accuracy of better than 1%. The effective parameters of the isotropic potentials for the interactions between equal and unequal molecules are given, to enable accurate calculations at arbitrary temperatures and proportions of the constituents. and are plotted as functions of the temperature and the mole fractions of the components and the graphs can be used for approximate evaluations.

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The isotropic temperature-dependent potential describing the binary interactions in gaseous and

Cited by 10 publications

References 12 publications

pVT –Second Virial Coefficients B(T ), Viscosity η(T ), and Self-Diffusion ρD(T) of the Gases: BF3, CF4, SiF4, CCl4, SiCl4, SF6, MoF6, WF6, UF6, C(CH3)4, and Si(CH3)4 Determined by Means of an Isotropic Temperature-Dependent Potential

pVT –Second Virial Coefficients B(T ), Viscosity η(T ), and Self-Diffusion ρD(T) of the Gases: BF3, CF4, SiF4, CCl4, SiCl4, SF6, MoF6, WF6, UF6, C(CH3)4, and Si(CH3)4 Determined by Means of an Isotropic Temperature-Dependent Potential

An approach to the calculation of self-consistent thermophysical properties of scarcely examined heavy gaseous halides

A new approach to calculating the thermophysical properties of binary mixtures containing heavy globular molecules

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