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.
AuthorsSoper, A. K., Skarmoutsos, I., Kłos, J., Samios, J. and Marinakis, S.
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.

JournalJournal of Molecular Liquids
ISSN0167-7322
Year2019
PublisherElsevier
Accepted author manuscript
License
File Access Level
Anyone
Digital Object Identifier (DOI)doi:10.1016/j.molliq.2019.111168
Web address (URL)https://doi.org/10.1016/j.molliq.2019.111168
Publication dates
Online18 Jun 2019
Publication process dates
Accepted10 Jun 2019
Deposited25 Jun 2019
Copyright holder© 2019 Elsevier.
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Accepted author manuscript

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