DOI: 10.1063/1.481745. Effect of the fluid-wall interaction on freezing of confined fluids: Toward the development of a global phase diagram

Effect of the fluid-wall interaction on freezing of confined fluids: Toward the development of a global phase diagram

10.1063/1.481745

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

We report molecular simulation studies of the freezing behavior of fluids in nano-porous media. The effect of confinement is to induce spatial constraints as well as energetic heterogeneity on the confined fluid, thereby altering the bulk phase behavior drastically. We consider the effect of the fluid-wall interaction energy on the shift of the freezing temperature and on the fluid structure, using a novel approach to calculate the free energy surface based on Landau theory and order parameter formulation. Corresponding states theory is then used to map out the global freezing behavior of a Lennard-Jones (LJ) fluid in model slit-shaped pores of varying fluid-wall interaction strengths. Using LJ parameters fitted to thermophysical property behavior, we predict the qualitative freezing behavior for a variety of fluids and nano-porous materials, based on a global freezing diagram. We have attempted to verify these predictions by comparing with experimental data for several systems, and show that in these cases, the experimental observations and the predictions are in agreement.

Bibliography

Radhakrishnan, R., Gubbins, K. E., & Sliwinska-Bartkowiak, M. (2000). Effect of the fluid-wall interaction on freezing of confined fluids: Toward the development of a global phase diagram. The Journal of Chemical Physics, 112(24), 11048â11057.

Authors 3

Ravi Radhakrishnan (first)
Keith E. Gubbins (additional)
Malgorzata Sliwinska-Bartkowiak (additional)

References 47 Referenced 161

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Dates

Type	When
Created	23 years ago (July 26, 2002, 8:32 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 6:17 p.m.)
Indexed	5 months ago (March 19, 2025, 1:02 p.m.)
Issued	25 years, 2 months ago (June 22, 2000)
Published	25 years, 2 months ago (June 22, 2000)
Published Print	25 years, 2 months ago (June 22, 2000)

Funders 0

None

BibTeX

@article{Radhakrishnan_2000, title={Effect of the fluid-wall interaction on freezing of confined fluids: Toward the development of a global phase diagram}, volume={112}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.481745}, DOI={10.1063/1.481745}, number={24}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Radhakrishnan, Ravi and Gubbins, Keith E. and Sliwinska-Bartkowiak, Malgorzata}, year={2000}, month=jun, pages={11048–11057} }

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