Confinement-Driven Heterogeneous Benzene Crystallization in Silica Nanopores

Mohammed, Sohaib; Asgar, Hassnain; Benmore, Chris J.; Gadikota, Greeshma

doi:10.1021/acs.energyfuels.2c01579

Title: Confinement-Driven Heterogeneous Benzene Crystallization in Silica Nanopores

Journal Article · Mon Aug 01 00:00:00 EDT 2022 · Energy and Fuels

DOI:https://doi.org/10.1021/acs.energyfuels.2c01579· OSTI ID:1970713

^[1];

^[1]; Benmore, Chris J. ^[2];

^[1]

Cornell University, Ithaca, NY (United States)
Argonne National Laboratory (ANL), Lemont, IL (United States). Advanced Photon Source (APS)

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.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); US Army Research Office (ARO)

Grant/Contract Number:: AC02-06CH11357; W911NF2210087; SC0019285

OSTI ID:: 1970713

Journal Information:: Energy and Fuels, Vol. 36, Issue 16; ISSN 0887-0624

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Title: Confinement-Driven Heterogeneous Benzene Crystallization in Silica Nanopores

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