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

Abstract

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 .

Simulation of processes in heat sensors based on solution of inverse problems in heat conduction

“…At the same time, the results of analysis of the table demonstrate that the three-parameter potential makes it possible to describe the tabular data [20] in a wide temperature range with an error of less than 1% as a rule. The estimates of the parameters of potential (1) (especially of δ) are very sensitive to the set of initial data and, in the intermediate stages of statistical treatment, for example, for CCl 4 , a positive value of δ = 0.32×10 -2 [21] was obtained in contrast to a negative value (see table). The estimates of the parameters of potential (1) (especially of δ) are very sensitive to the set of initial data and, in the intermediate stages of statistical treatment, for example, for CCl 4 , a positive value of δ = 0.32×10 -2 [21] was obtained in contrast to a negative value (see table).…”

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

“…Unfortunately, the initial experimental data for the 2VC and viscosity for the gases being treated are characterized by appreciable errors of ~5 cm 3 /mole and 2-5%, respectively, and are located in a narrow range of reduced temperature T* = = 0.5-2. The estimates of the parameters of potential (1) (especially of δ) are very sensitive to the set of initial data and, in the intermediate stages of statistical treatment, for example, for CCl 4 , a positive value of δ = 0.32×10 -2 [21] was obtained in contrast to a negative value (see table).…”

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

“…In an earlier work 5 we suggested an approach to the calculation of self-consistent thermophysical properties of scarcely examined tetrahedral molecules. It was used to predict B, and D for SiF 4 and SiCl 4 in a temperature range exceeding that of the available experiments.…”

“…Moreover, if the introduced approach supplies adequate approximations of some well examined molecules like SF 6 or CF 4 , it can be applied with much more confidence to predict the properties of those gases which are scarcely measured, such as SiCl 4 , SiF 4 , etc. 5 The main problem with the heavy globular molecules ͑HGMs͒ is that it is impossible to fit simultaneously their equilibrium and transport properties by means of only one simple spherically symmetric potential. This has been perfectly done for the noble gases and light globular molecules, such as CH 4 .…”