Selected transport properties of 2HF–KF using molecular dynamics

Literature Information

Publication Date 2001-07-03
DOI 10.1039/B100944N
Impact Factor 3.676
Authors

Christian Simon, Thierry Cartailler, Pierre Turq


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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.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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