A general theoretical framework is presented to address the coupled charge-mass transport regime in a nonreactive, equimolar and binarymixture in the fluid phase. It is proved hat, by starting from a microscopic definition of charge and mass currents, conservation laws dictate the form of the differential equations governing the time evolution of the temperature and mass density profiles along the transport direction. Furthermore, it is showed that the entire dynamics can be understood in terms of a generalized diffusivity λ and a frictional term ƞ due to the electrostatic effects.The present theoretical device is finally validated using as benchmark a two-component Lennard–Jones liquid system, for which λ and ƞ are estimated in different reduced temperature and density regions of phase diagram.

A Theoretical Investigation on Coupled Mass‐charge Transport in a Binary Fluid

Cappai, Antonio
Primo
Methodology
;
Melis, Claudio
Penultimo
Conceptualization
;
Colombo, Luciano
Ultimo
Conceptualization
2025-01-01

Abstract

A general theoretical framework is presented to address the coupled charge-mass transport regime in a nonreactive, equimolar and binarymixture in the fluid phase. It is proved hat, by starting from a microscopic definition of charge and mass currents, conservation laws dictate the form of the differential equations governing the time evolution of the temperature and mass density profiles along the transport direction. Furthermore, it is showed that the entire dynamics can be understood in terms of a generalized diffusivity λ and a frictional term ƞ due to the electrostatic effects.The present theoretical device is finally validated using as benchmark a two-component Lennard–Jones liquid system, for which λ and ƞ are estimated in different reduced temperature and density regions of phase diagram.
2025
Transport phenomena
Binary fluid
Molecular dynamics
Non-equilibrium thermodynamics
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11584/440205
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