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The Diffusion of Passive Tracers in Laminar Shear Flow

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Published on: May 1, 2018

Modeling self-diffusion of simple fluids in nanopores.

Suresh K Bhatia¹, David Nicholson

¹School of Chemical Engineering, The University of Queensland, Brisbane, QLD 4072, Australia. s.bhatia@uq.edu.au

The Journal of Physical Chemistry. B

|September 10, 2011

Summary

A new theory accurately predicts self-diffusivity for Lennard-Jones fluids in nanopores. It identifies conditions, like near critical temperature or strong intermolecular interactions, where the model needs refinement for molecularly narrow pores.

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Area of Science:

Physics
Physical Chemistry
Materials Science

Background:

Understanding fluid transport in nanopores is crucial for various applications.
Existing frictional models for fluid mixtures in nanopores have limitations.
Self-diffusion in confined geometries, particularly Lennard-Jones fluids, requires accurate theoretical frameworks.

Purpose of the Study:

To extend a frictional model for fluid mixtures to predict self-diffusion of Lennard-Jones fluids in cylindrical nanopores.
To develop a new theory for self-diffusion applicable across a wide range of densities and pore sizes.
To identify and explain deviations from the theory, especially near critical temperatures and in molecularly narrow pores.

Main Methods:

Formulation of a new theory based on the diffusion of identical molecules differing only in color.
Extension of a recent frictional model for fluid mixtures in nanopores.
Development of a new criterion based on oscillation time ratios to assess the significance of intermolecular interactions.

Main Results:

The new theory accurately predicts self-diffusivity for Lennard-Jones fluids across diverse densities and pore sizes (molecularly narrow to mesopores).
Deviations from the theory were observed near the critical temperature and in molecularly narrow pores where intermolecular interactions are significant.
A novel criterion effectively predicts the importance of fluid-fluid intermolecular interactions within nanopores.

Conclusions:

The developed theory provides an accurate framework for self-diffusivity in nanoporous systems under various conditions.
The study highlights the limitations of local viscosity averaging when strong intermolecular interactions dominate in confined fluids.
A new criterion offers valuable insights into the regimes where intermolecular interactions significantly influence fluid behavior in nanopores.