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Title: Confinement-Driven Heterogeneous Benzene Crystallization in Silica Nanopores

Abstract

Nanoconfinement alters the thermodynamics, dynamics, and kinetics of fluids hosted in nanoscale solid nanopores to an extent that depends on the characteristics of the confining space and the chemistry of the confined fluids. Confinement-induced alterations in the phase behavior of confined energetic fluids under high pressure or low temperature are highly relevant to subsurface and subsea phenomena such as fluid flow in porous media, hydrate formation and dissociation, and gas storage capacity. Although extensive efforts have been directed toward understanding the phase behavior of confined fluids, the role of solid-liquid interfaces in the phase transitions of organic liquids has not been resolved yet. Here, we explore the onset and growth of benzene crystallization confined in 6 nm sized SBA-15 silica nanopores in the temperature range 300-200 K using in situ extended range small-angle and wide-angle X-ray scattering (SAXS/WAXS) measurements and atomistic classical molecular dynamics (MD) simulations. The crystallization onset of confined benzene depresses to 265 K compared to the freezing point of bulk benzene ( ~278 K), followed by the continuous growth of the emerged crystals in the pore space with complete crystallization at 200 K. The orientation of the emerged benzene crystals is dominated by parallel (π-π stacking) andmore » perpendicular (T-shape stacking) orientations along the cylindrical pore radius and pore length, respectively. The onset of benzene crystals occurs heterogeneously on the pore surface and grows continuously toward the pore center. Further, confined benzene undergoes a dynamical crossover from fragile to strong dynamics behavior, inferred from the rotational and translational diffusion. The insights provided by this study have significant implications for the phase transitions of confined organic liquids that are relevant to a wide range of applications in the biological, geological, environmental, and chemical fields.« less

Authors:
ORCiD logo [1]; ORCiD logo [1];  [2]; ORCiD logo [1]
+ Show Author Affiliations
  1. Cornell University, Ithaca, NY (United States)
  2. Argonne National Laboratory (ANL), Lemont, IL (United States). Advanced Photon Source (APS)
Publication Date:
Research Org.:
Argonne National Laboratory (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES); US Army Research Office (ARO)
OSTI Identifier:
1970713
Grant/Contract Number:  
AC02-06CH11357; W911NF2210087; SC0019285
Resource Type:
Accepted Manuscript
Journal Name:
Energy and Fuels
Additional Journal Information:
Journal Volume: 36; Journal Issue: 16; Journal ID: ISSN 0887-0624
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; benzene; nanoconfinement

Citation Formats

Mohammed, Sohaib, Asgar, Hassnain, Benmore, Chris J., and Gadikota, Greeshma. Confinement-Driven Heterogeneous Benzene Crystallization in Silica Nanopores. United States: N. p., 2022. Web. doi:10.1021/acs.energyfuels.2c01579.
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Mohammed, Sohaib, Asgar, Hassnain, Benmore, Chris J., & Gadikota, Greeshma. Confinement-Driven Heterogeneous Benzene Crystallization in Silica Nanopores. United States. https://doi.org/10.1021/acs.energyfuels.2c01579
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Mohammed, Sohaib, Asgar, Hassnain, Benmore, Chris J., and Gadikota, Greeshma. Mon . "Confinement-Driven Heterogeneous Benzene Crystallization in Silica Nanopores". United States. https://doi.org/10.1021/acs.energyfuels.2c01579. https://www.osti.gov/servlets/purl/1970713.
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@article{osti_1970713,
title = {Confinement-Driven Heterogeneous Benzene Crystallization in Silica Nanopores},
author = {Mohammed, Sohaib and Asgar, Hassnain and Benmore, Chris J. and Gadikota, Greeshma},
abstractNote = {Nanoconfinement alters the thermodynamics, dynamics, and kinetics of fluids hosted in nanoscale solid nanopores to an extent that depends on the characteristics of the confining space and the chemistry of the confined fluids. Confinement-induced alterations in the phase behavior of confined energetic fluids under high pressure or low temperature are highly relevant to subsurface and subsea phenomena such as fluid flow in porous media, hydrate formation and dissociation, and gas storage capacity. Although extensive efforts have been directed toward understanding the phase behavior of confined fluids, the role of solid-liquid interfaces in the phase transitions of organic liquids has not been resolved yet. Here, we explore the onset and growth of benzene crystallization confined in 6 nm sized SBA-15 silica nanopores in the temperature range 300-200 K using in situ extended range small-angle and wide-angle X-ray scattering (SAXS/WAXS) measurements and atomistic classical molecular dynamics (MD) simulations. The crystallization onset of confined benzene depresses to 265 K compared to the freezing point of bulk benzene ( ~278 K), followed by the continuous growth of the emerged crystals in the pore space with complete crystallization at 200 K. The orientation of the emerged benzene crystals is dominated by parallel (π-π stacking) and perpendicular (T-shape stacking) orientations along the cylindrical pore radius and pore length, respectively. The onset of benzene crystals occurs heterogeneously on the pore surface and grows continuously toward the pore center. Further, confined benzene undergoes a dynamical crossover from fragile to strong dynamics behavior, inferred from the rotational and translational diffusion. The insights provided by this study have significant implications for the phase transitions of confined organic liquids that are relevant to a wide range of applications in the biological, geological, environmental, and chemical fields.},
doi = {10.1021/acs.energyfuels.2c01579},
journal = {Energy and Fuels},
number = 16,
volume = 36,
place = {United States},
year = {Mon Aug 01 00:00:00 EDT 2022},
month = {Mon Aug 01 00:00:00 EDT 2022}
}
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