Adsorption-induced deformation of mesoporous materials with corrugated cylindrical pores

Document Type

Article

Publication Date

11-21-2020

Abstract

Mesoporous materials play an important role both in engineering applications and in fundamental research of confined fluids. Adsorption goes hand in hand with the deformation of the absorbent, which has positive and negative sides. It can cause sample aging or can be used in sensing technology. Here, we report the theoretical study of adsorption-induced deformation of the model mesoporous material with ordered corrugated cylindrical pores. Using the classical density functional theory in the local density approximation, we compared the solvation pressure in corrugated and cylindrical pores for nitrogen at sub- and super-critical temperatures. Our results demonstrate qualitative differences between solvation pressures in the two geometries at sub-critical temperatures. The deviations are attributed to the formation of liquid bridges in corrugated pores. However, at super-critical temperatures, there is no abrupt bridge formation and corrugation does not qualitatively change solvation pressure isotherms. We believe that these results could help in the analysis of an adsorption-induced deformation of the materials with distorted pores.

Identifier

85096627329 (Scopus)

Publication Title

Journal of Chemical Physics

External Full Text Location

https://doi.org/10.1063/5.0025473

e-ISSN

10897690

ISSN

00219606

PubMed ID

33218228

Issue

19

Volume

153

Grant

CBET-1944495

Fund Ref

National Science Foundation

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