The second virial coefficient of quadrupolar two center Lennard-Jones models

Literature Information

Publication Date 2001-03-07
DOI 10.1039/B009509P
Impact Factor 3.676
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Abstract

The second virial coefficient of 2-center Lennard-Jones molecules which have an embedded point quadrupole has been determined ia numerical integration. A number of models with different reduced bond lengths and quadrupole moments have been considered. For each model the second virial coefficient has been determined for a range of temperatures. It is shown that the presence of the quadrupole moment significantly raises the Boyle temperature and, for a certain temperature, reduces the value of the second virial coefficient with respect to the non-polar model. Empirical fits for B2 are given which reproduce the generated data. It is also shown that the inclusion of the quadrupole considerably improves the description of B2 for real substances which have a significant quadrupole moment, as is the case for CO2 . The inclusion of the quadrupole is also required for understanding the cross virial coefficient between a spherical and a quadrupolar molecule, for example the interaction between Xe and CO2.

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Source Journal

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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