H2 Solubility in Hydrocarbons Calculated by the COSMO-RS Method

H2 Solubility in Hydrocarbons Calculated by the COSMO-RS Method

The solubility of H2 in alkylic and aromatic hydrocarbons was quantum-chemical theoretically calculated through the conductor-like screening model for real solvents (COSMO-RS). The results show that COSMO-RS provides qualitative values of the H2 solubilities and describes correctly their increasing...

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Bibliographic Details
Published in:Industrial & engineering chemistry research 2019-07, Vol.58 (27), p.12361-12368
Main Authors: Hernández-Bravo, R, Oviedo-Roa, R, Martínez-Magadán, J.-M, Aguilar-Cisneros, H, Domínguez-Esquivel, J. M
Format: Article
Language:eng
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Summary:The solubility of H2 in alkylic and aromatic hydrocarbons was quantum-chemical theoretically calculated through the conductor-like screening model for real solvents (COSMO-RS). The results show that COSMO-RS provides qualitative values of the H2 solubilities and describes correctly their increasing trends with temperature, pressure, alkylic-chain length, and number of aromatic rings. The H2 solubility is explained in terms of the screening charge density, that is, the small polarizations of H2 and hydrocarbons suffice for them to attractively interact. Solubility parameters give additional support to these results.
ISSN:0888-5885
1520-5045