Liquid dibromomethane under pressure: a computational study
文献信息
Bernadeta Jasiok, Mirosław Chorążewski, Eugene B. Postnikov, Claude Millot
Molecular dynamics simulations have been performed on liquid dibromomethane at thermodynamic states corresponding to temperature in the range 268–328 K and pressure varying from 1 bar to 3000 bar. The interaction model is a simple effective two-body pair potential with atom–atom Coulomb and Lennard-Jones interactions and molecules are rigid. Thermodynamic properties have been studied, including the isobaric thermal expansion coefficient, the isothermal compressibility, the heat capacities and the speed of sound. The simulation results exhibit a crossing of the isotherms of the isobaric thermal expansion coefficient at about 800 bar in very good agreement with the prediction of an isothermal fluctuation equation of state predicting such a crossing in the pressure range 650–900 bar, though experimental results up to 1000 bar do not find any crossing.
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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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