Transport properties for neutral C, H, N, O, and Si-containing species and mixtures from the Gordon and McBride thermodynamic database

Abstract

Accurate transport properties of non-ionized gas mixtures of C, H, O, N, and Si-containing species at temperatures up to 4000 K are essential in many scientific fields. Mixture transport properties are computed through the solution of linear transport systems, requiring collision integrals as functions of temperature for each binary collision pair in the mixture. Due to the dimensionality of the problem, no such database exists for all the 180 hydrocarbons and silicon species detailed in the nine-coefficient polynomial thermodynamic database of Gordon and McBride, widely used in many applications. This constraint was overcome by using a phenomenological inter-molecular potential energy surface suitable for transport properties, which describes the pair interaction approximated with two fundamental species physical properties, namely the dipole electric polarizability and the number of effective electrons participating in the interaction. These two parameters were calculated with ab initio quantum chemistry calculations, since they were not always available in literature. The studied methodology was verified and validated against other approaches at a species and collision integral level. Transport properties for a variety of equilibrium mixtures, including planetary atmospheres and chemical compositions of thermal protection materials relevant to aerospace applications, were calculated, assessing the predictive capabilities of this new database.