The effect of interconnections on gas adsorption in materials with spherical mesopores: A Monte Carlo simulation study

Max A. Maximov, Marcos Molina, Gennady Y. Gor

Research output: Contribution to journalArticlepeer-review

Abstract

Gas adsorption is a standard method for measuring pore-size distributions of nanoporous materials. This method is often based on assuming the pores as separate entities of a certain simple shape: slit-like, cylindrical, or spherical. Here, we study the effect of interconnections on gas adsorption in materials with spherical pores, such as three-dimensionally ordered mesoporous (3DOm) carbons. We consider interconnected systems with two, four, and six windows of various sizes. We propose a simple method based on the integration of solid-fluid interactions to take into account these windows. We used Monte Carlo simulations to model argon adsorption at the normal boiling point and obtained adsorption isotherms for the range of systems. For a system with two windows, we obtained a remarkably smooth transition from the spherical to cylindrical isotherm. Depending on the size and number of windows, our system resembles both spherical and cylindrical pores. These windows can drastically shift the point of capillary condensation and result in pore-size distributions that are very different from the ones based on a spherical pore model. Our results can be further used for modeling fluids in a system of interconnected pores using Monte Carlo and density functional theory methods.

Original languageEnglish (US)
Article number114706
JournalJournal of Chemical Physics
Volume154
Issue number11
DOIs
StatePublished - Mar 21 2021

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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