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A new equation of state for real gases developed into the framework of Bader’s Theory

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Abstract

The van der Waals equation since now represented the unique equation of state for real gases with a spherical atomic partition, which was disproved during the years by different scientists including Bader and co-workers. Thus, through a work into the framework of Bader’s Theory a new equation of state for real gases due to the substitution of van der Walls dumping parameters is presented and tested on a series of gas (monoatomic, diatomic, and triatomic). The different atomic partition and the interaction energy obtained through ab initio calculation proposed in the new equation showed the best feasibility of the latter respect to van der Waals equation.

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Acknowledgements

The author would like to express his gratitude to supervisor Prof. Artem R. Oganov for his ongoing support. This work was carried out thanks to the equipment kindly provided by the Siberian Supercomputer Center ICMMG SB RAS and “Supercomputing Center of the Novosibirsk State University” (http://nusc.nsu.ru)

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Authors and Affiliations

  1. SkolTech Skolkovo Institute of Science and Technology, ul. Nobelya 3, Moscow, Russian Federation, 121205

    Christian Tantardini

  2. Novosibirsk State University, ul. Pirogova 2, Novosibirsk, Russian Federation, 630090

    Christian Tantardini

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  1. Christian Tantardini
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Correspondence to Christian Tantardini.

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Tantardini, C. A new equation of state for real gases developed into the framework of Bader’s Theory. Theor Chem Acc 137, 93 (2018). https://doi.org/10.1007/s00214-018-2271-7

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