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Svidrytski A, Rathi A, Hlushkou D, et al. Morphology of Fluids Confined in Physically Reconstructed Mesoporous Silica: Experiment and Mean Field Density Functional Theory. Langmuir. 2018;34(34):9936-9945doi: 10.1021/acs.langmuir.8b01971.
Svidrytski, A., Rathi, A., Hlushkou, D., Ford, D. M., Monson, P. A., & Tallarek, U. (2018). Morphology of Fluids Confined in Physically Reconstructed Mesoporous Silica: Experiment and Mean Field Density Functional Theory. Langmuir : the ACS journal of surfaces and colloids, 34(34), 9936-9945. https://doi.org/10.1021/acs.langmuir.8b01971
Svidrytski, Artur, et al. "Morphology of Fluids Confined in Physically Reconstructed Mesoporous Silica: Experiment and Mean Field Density Functional Theory." Langmuir : the ACS journal of surfaces and colloids vol. 34,34 (2018): 9936-9945. doi: https://doi.org/10.1021/acs.langmuir.8b01971
Svidrytski A, Rathi A, Hlushkou D, Ford DM, Monson PA, Tallarek U. Morphology of Fluids Confined in Physically Reconstructed Mesoporous Silica: Experiment and Mean Field Density Functional Theory. Langmuir. 2018 Aug 28;34(34):9936-9945. doi: 10.1021/acs.langmuir.8b01971. Epub 2018 Aug 16. PMID: 30070853.
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Langmuir. 2018 Aug 28;34(34):9936-9945. doi: 10.1021/acs.langmuir.8b01971. Epub 2018 Aug 16.

Morphology of Fluids Confined in Physically Reconstructed Mesoporous Silica: Experiment and Mean Field Density Functional Theory.

Langmuir : the ACS journal of surfaces and colloids

Artur Svidrytski, Ashutosh Rathi, Dzmitry Hlushkou, David M Ford, Peter A Monson, Ulrich Tallarek

Affiliations

  1. Department of Chemistry , Philipps-Universität Marburg , Hans-Meerwein-Strasse 4 , 35032 Marburg , Germany.
  2. Department of Chemical Engineering , University of Massachusetts , Amherst , Massachusetts 01003-9303 , United States.
  3. Department of Chemical Engineering , University of Arkansas , Fayetteville , Arkansas 72701-1201 , United States.

PMID: 30070853 DOI: 10.1021/acs.langmuir.8b01971

Abstract

Three-dimensional physical reconstruction of the random mesopore network in a hierarchically structured, macroporous-mesoporous silica monolith via electron tomography has been used to generate a lattice model of amorphous, mesoporous silica. This geometrical model has subsequently been employed in mean field density functional theory (MFDFT) calculations of adsorption and desorption. Comparison of the results with experimental sorption isotherms for nitrogen at 77 K shows a good qualitative agreement, with both experiment and theory producing isotherms characterized by type H2 hysteresis. In addition to the isotherms, MFDFT provides the three-dimensional density distribution for the fluid in the porous material for each state studied. We use this information to map the phase distribution in the mesopore network in the hysteresis region. Phase distributions on the desorption boundary curve are compared to those on the adsorption boundary curve for both fixed pressure and fixed density, revealing insights into the relationship between phase distribution and hysteresis.

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