Registration Number
0223U004085,
0123U102729
, R & D reports
Title
Phase behaviour of ionic liquids in a disordered confinement
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Head
Patsahan Oksana V., Доктор фізико-математичних наук
Registration Date
30-08-2023
Organization
Institute of Condensed Matter Physics of the National Academy of Sciences of Ukraine
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Ionic liquids and ionic solutions of complex molecular ions, due to their unique physicochemical properties, play an important role in fundamental research and modern technologies. A significant part of technological applications are based on the properties of ionic liquids in porous materials. The aim of this research work is to develop a theory of phase transitions in ionic liquids with complex molecular structures under conditions
of disordered spatial confinement formed by a matrix of immobile particles of porous material. For its realization, at this stage, a theoretical approach is developed to describe the thermodynamic properties of ionic liquids in a disordered porous confinement with molecular ions presented as homo- and hetero-nuclear charged dimers allowing for a correct account of the contribution from electrostatic interactions. Analytical expressions
for chemical potentials and pressure are obtained, incorporating the contribution from the reference system (RS), represented as a mixture of hard spheres of different sizes in a matrix of disordered hard spheres, and the contribution from the ionic subsystem, represented by spherical anions and non-spherical cations. Importantly, the contribution from the ionic subsystem to the thermodynamics of the full system depends on the pair distribution functions at the contact between fluid particles within the RS. The theory developed at this stage can be modified for the case of more complex ions. In particular, a model of an ionic liquid, where ions are modelled as charged spherocylinders, is considered. We proposed an approach where the RS is represented as hard spherocylinders in a disordered matrix of hard spheres. We use the scale particle theory, which allows one to describe the particles of arbitrary convex shape in a matrix. The accuracy of this approach is verified by comparing the dependences of the chemical potential on the density obtained from the SPT with the results from computer simulations.
Product Description
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Hvozd Taras V.
Holovko Myroslav F.
Kalyuzhnyi Yurii V.
Kukarkin Nazar B.
Patsahan Taras M.
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2023-08-30
