Solvation pressure in spherical mesopores: Macroscopic theory and molecular simulations

Alina Emelianova, Max A. Maximov, Gennady Y. Gor

Research output: Contribution to journalArticlepeer-review

2 Scopus citations

Abstract

Fluids adsorbing in nanoporous solids cause high solvation pressures that deform the solids and affect properties of the fluids themselves. We calculate solvation pressure of nitrogen adsorbed at 77.4 K in spherical silica mesopores using two methods: the macroscopic Derjaguin–Broekhoff–de Boer theory and molecular simulations. We show that both approaches give consistent results, and the observed pressures increase in smaller pores reaching the order of a hundred megapascals. The results are also typical for the solvation pressure in mesoporous materials, yet noticeably differ from the results for the cylindrical pore geometry. Furthermore, we show that the dependence of the solvation pressure at saturation on the reciprocal pore size is linear, and we use this relation for the calculation of the solid–liquid surface energy. The results can be employed for the prediction of the solvation pressure and the adsorption-induced deformation in the material with the spherical pore geometry.

Original languageEnglish (US)
Article numbere16542
JournalAIChE Journal
Volume67
Issue number3
DOIs
StatePublished - Mar 2021

All Science Journal Classification (ASJC) codes

  • Biotechnology
  • Environmental Engineering
  • Chemical Engineering(all)

Keywords

  • adsorption-induced deformation
  • adsorption/gas
  • capillary condensation
  • computer simulations (MC and MD)

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