Absolute thermodynamic properties of molten salts using the two-phase thermodynamic (2PT) superpositioning method
Literature Information
Jin Wang, Brahmananda Chakraborty, Jacob Eapen
We show that the absolute thermodynamic properties of molten salts (mixtures of KCl and LiCl) can be accurately determined from the two-phase thermodynamic (2PT) method that is based on superpositioning of solid-like and gas-like (hard-sphere) vibrational density of states (DoS). The 2PT predictions are in excellent accordance with those from the thermodynamic integration method; the melting point of KCl evaluated from the free energy and the absolute entropy shows close conformity with the experimental/NIST data. The DoS partitioning shows that the Li+ ions in the eutectic LiCl–KCl molten mixture are largely solid-like, unlike the K+ and Cl− ions, which have a significant gas-like contribution, for temperatures ranging from 773 K to 1300 K. The solid-like states of the Li+ ions may have practical implications when employed for chemical and nuclear reprocessing applications.
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Physical Chemistry Chemical Physics

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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