Selected transport properties of 2HF–KF using molecular dynamics

Abstract

Liquid 2HF–KF mixtures are used in the industrial process of fluorine generation. Unlike HF that has been extensively studied theoretically, this liquid has been less investigated. To our knowledge, except for the work of Klein and co-workers who used the Car–Parrinello technique, the present work is the first attempt to model 2HF–KF at the atomic scale. We describe here a classical ion–molecule model for molecular dynamics simulation of 2HF–KF. The structure of the system obtained, and its state at several temperatures, were examined: clusters are found consistent both with experimental data and the above cited ab initio study, and the system undergoes a glass-like transition in the range of the experimental transition temperature. Then computation of the self-diffusion coefficients of all species and of the electrical conductivity of the liquid was carried out, at several temperatures, and with different methods. The latter is compared to experimental data. The results obtained are in the correct order of magnitude.