The second virial coefficient of the dipolar two center Lennard-Jones model

Literature Information

Publication Date 2002-05-17
DOI 10.1039/B200781A
Impact Factor 3.676
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Abstract

The second virial coefficients of two-center Lennard-Jones molecules which contain an embedded point dipole have been determined via numerical integration. A number of models with different reduced bond lengths and dipole moments have been considered. For each model the second virial coefficient has been calculated for a number of temperatures. It is shown that the presence of the dipole moment significantly raises the Boyle temperature and, for a given temperature, reduces the value of the second virial coefficient with respect to the non-polar model. It is shown that the model can describe correctly the second virial coefficient of some refrigerants.

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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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