A study of Ar-N₂ supercritical mixtures using neutron scattering, molecular dynamics simulations and quantum mechanical scattering calculations
Article
Soper, A. K., Skarmoutsos, I., Kłos, J., Samios, J. and Marinakis, S. 2019. A study of Ar-N₂ supercritical mixtures using neutron scattering, molecular dynamics simulations and quantum mechanical scattering calculations. Journal of Molecular Liquids. 290 (Art. 111168). https://doi.org/10.1016/j.molliq.2019.111168
Authors | Soper, A. K., Skarmoutsos, I., Kłos, J., Samios, J. and Marinakis, S. |
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Abstract | The microscopic structure of Ar-N₂ supercritical mixtures was obtained using neutron scattering experiments at temperatures between 128.4 - 154.1 K, pressures between 48.7 - 97.8 bar and various mole fractions. Molecular Dynamics simulations (MD) were used to study the thermodynamics, microscopic structure and single molecule dynamics at the same conditions. The agreement between experimental and theoretical results on the intermolecular structure was very good. Furthermore, a new explicitly-correlated coupled cluster potential energy surface was obtained for the Ar-N₂ van der Waals complex. The ab initio potential energy surface (PES) was found in agreement with the MD interaction potential. The global minimum of the ab initio PES Dₑ = 98.66 cm⁻¹ was located at the T-shaped geometry and at the intermolecular equilibrium distance of Rₑ = 7.00a₀. The dissociation energy of the complex was determined to be D₀ = 76.86 cm⁻¹. Quantum mechanical (QM) calculations on the newly obtained PES were used to provide the bound levels of the complex. Finally, integral and differential QM cross sections in Ar + N₂ collisions were calculated at collision energy corresponding to the average temperature of the experiments and at room temperature. |
Journal | Journal of Molecular Liquids |
Journal citation | 290 (Art. 111168) |
ISSN | 0167-7322 |
Year | 2019 |
Publisher | Elsevier |
Accepted author manuscript | License File Access Level Anyone |
Digital Object Identifier (DOI) | https://doi.org/10.1016/j.molliq.2019.111168 |
Web address (URL) | https://doi.org/10.1016/j.molliq.2019.111168 |
Publication dates | |
Online | 18 Jun 2019 |
15 Sep 2019 | |
Publication process dates | |
Accepted | 10 Jun 2019 |
Deposited | 25 Jun 2019 |
Copyright holder | © 2019 Elsevier. |
https://repository.uel.ac.uk/item/86vz8
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