Water confinement in small polycyclic aromatic hydrocarbons

Zamir, Alon; Rossich Molina, Estefania; Ahmed, Musahid; Stein, Tamar

doi:10.1039/d2cp04773j

Water confinement in small polycyclic aromatic hydrocarbons

Journal Article · Tue Nov 08 00:00:00 UTC 2022 · Physical Chemistry Chemical Physics. PCCP

DOI:https://doi.org/10.1039/d2cp04773j· OSTI ID:2326192

Zamir, Alon ^[1]; Rossich Molina, Estefania ^[1]; ^[2]; ^[1]

Hebrew University of Jerusalem (Israel)
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). Chemical Sciences Division

The confinement of water molecules is vital in fields from biology to nanotechnology. The conditions allowing confinement in small finite polycyclic aromatic hydrocarbons (PAHs) are unclear, yet are crucial for understanding confinement in larger systems. Here, we report a computational study of water cluster confinement within PAHs dimers. Our results serve as a model for larger carbon allotropes and for understanding molecular interactions in confined systems. We identified size and structural motifs allowing confinement and demonstrated the motifs in various PAHs systems. Here we show that optimal OH∙∙∙π interactions between water clusters and the PAH dimer permit optimal confinement to occur. However, the lack of such interactions leads to the formation of CH∙∙∙O interactions, resulting in less ideal confinement. Confinement of layered clusters is also possible, provided that the optimal OH∙∙∙π interactions are conserved.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: Harvery M. Krueger Family Center for Nanoscience and Nanotechnology; Hebrew University of Jerusalem; Israel Science Foundation; USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 2326192

Alternate ID(s):: OSTI ID: 1898453

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Journal Name: Physical Chemistry Chemical Physics. PCCP Journal Issue: 47 Vol. 24; ISSN 1463-9076

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

References (37)

Co ₂ P-CoN Double Active Centers Confined in N-Doped Carbon Nanotube: Heterostructural Engineering for Trifunctional Catalysis toward HER, ORR, OER, and Zn-Air Batteries Driven Water Splitting Guo, Yingying; Yuan, Pengfei; Zhang, Jianan Advanced Functional Materials, Vol. 28, Issue 51 https://doi.org/10.1002/adfm.201805641	journal	October 2018
Hydrogen bonding in water nanoconfined between graphene surfaces: a molecular dynamics simulation study Eslami, Hossein; Heydari, Neda Journal of Nanoparticle Research, Vol. 16, Issue 1 https://doi.org/10.1007/s11051-013-2154-8	journal	December 2013
Effect of nano-confinement on the structure and properties of water clusters: An ab initio study Tripathy, Manoj K.; Mahawar, Devendra K.; Chandrakumar, K. R. S. Journal of Chemical Sciences, Vol. 132, Issue 1 https://doi.org/10.1007/s12039-019-1697-3	journal	December 2019
Confinement-Controlled Aqueous Chemistry within Nanometric Slit Pores: Focus Review Muñoz-Santiburcio, Daniel; Marx, Dominik Chemical Reviews, Vol. 121, Issue 11 https://doi.org/10.1021/acs.chemrev.0c01292	journal	May 2021
Water Determines the Structure and Dynamics of Proteins Bellissent-Funel, Marie-Claire; Hassanali, Ali; Havenith, Martina Chemical Reviews, Vol. 116, Issue 13 https://doi.org/10.1021/acs.chemrev.5b00664	journal	April 2016
Enhancing the Dynamics of Water Confined between Graphene Oxide Surfaces with Janus Interfaces: A Molecular Dynamics Study M., Rajasekaran; Ayappa, K. Ganapathy The Journal of Physical Chemistry B, Vol. 123, Issue 13 https://doi.org/10.1021/acs.jpcb.8b12341	journal	March 2019
Hydrophobic Ice Confined between Graphene and MoS ₂ Bampoulis, Pantelis; Teernstra, Vincent J.; Lohse, Detlef The Journal of Physical Chemistry C, Vol. 120, Issue 47 https://doi.org/10.1021/acs.jpcc.6b09812	journal	November 2016
Infrared Spectroscopy of Neutral Water Dimer Based on a Tunable Vacuum Ultraviolet Free Electron Laser Zhang, Bingbing; Yu, Yong; Zhang, Zhaojun The Journal of Physical Chemistry Letters, Vol. 11, Issue 3 https://doi.org/10.1021/acs.jpclett.9b03683	journal	January 2020
Two-Dimensional Material Confined Water Li, Qiang; Song, Jie; Besenbacher, Flemming Accounts of Chemical Research, Vol. 48, Issue 1 https://doi.org/10.1021/ar500306w	journal	December 2014
Unusual Hydrogen Bonding in Water-Filled Carbon Nanotubes Byl, Oleg; Liu, Jin-Chen; Wang, Yang Journal of the American Chemical Society, Vol. 128, Issue 37 https://doi.org/10.1021/ja057856u	journal	September 2006
Water Confined in Nanotubes and between Graphene Sheets: A First Principle Study Cicero, Giancarlo; Grossman, Jeffrey C.; Schwegler, Eric Journal of the American Chemical Society, Vol. 130, Issue 6 https://doi.org/10.1021/ja074418+	journal	January 2008
Dynamics of Anthracene Excimer Formation within a Water-Soluble Nanocavity at Room Temperature Das, Aritra; Danao, Ashwini; Banerjee, Shubhojit Journal of the American Chemical Society, Vol. 143, Issue 4 https://doi.org/10.1021/jacs.0c12169	journal	January 2021
Direct Observation of Anthracene Clusters at Ice Surfaces Chakraborty, Subha; Stubbs, Annastacia D.; Kahan, Tara F. Journal of the American Chemical Society, Vol. 144, Issue 2 https://doi.org/10.1021/jacs.1c09220	journal	January 2022
Estimating the Strength of the Water/Single-Layer Graphite Interaction Feller, David; Jordan, K. D. The Journal of Physical Chemistry A, Vol. 104, Issue 44 https://doi.org/10.1021/jp001766o	journal	November 2000
Water−Graphite Interaction and Behavior of Water Near the Graphite Surface Pertsin, Alexander; Grunze, Michael The Journal of Physical Chemistry B, Vol. 108, Issue 4 https://doi.org/10.1021/jp0356968	journal	January 2004
Effects of Confinement on Small Water Clusters Structure and Proton Transport Hirunsit, P.; Balbuena, P. B. The Journal of Physical Chemistry A, Vol. 111, Issue 42 https://doi.org/10.1021/jp074818j	journal	October 2007
Accurate Description of Argon and Water Adsorption on Surfaces of Graphene-Based Carbon Allotropes Kysilka, Jiří; Rubeš, Miroslav; Grajciar, Lukáš The Journal of Physical Chemistry A, Vol. 115, Issue 41 https://doi.org/10.1021/jp205330n	journal	August 2011
DFT Studies of the Interactions of a Graphene Layer with Small Water Aggregates Freitas, R. R. Q.; Rivelino, R.; Mota, F. de Brito The Journal of Physical Chemistry A, Vol. 115, Issue 44 https://doi.org/10.1021/jp208279a	journal	October 2011
Graphitic Carbon–Water Nonbonded Interaction Parameters Wu, Yanbin; Aluru, N. R. The Journal of Physical Chemistry B, Vol. 117, Issue 29 https://doi.org/10.1021/jp402051t	journal	July 2013
Structure and Stability of the Water−Graphite Complexes Rubeš, Miroslav; Nachtigall, Petr; Vondrášek, Jiří The Journal of Physical Chemistry C, Vol. 113, Issue 19 https://doi.org/10.1021/jp901410m	journal	April 2009
Strength of the Benzene−Water Hydrogen Bond Feller, David The Journal of Physical Chemistry A, Vol. 103, Issue 38 https://doi.org/10.1021/jp991932w	journal	September 1999
Storage of hydrogen in single-walled carbon nanotubes Dillon, A. C.; Jones, K. M.; Bekkedahl, T. A. Nature, Vol. 386, Issue 6623 https://doi.org/10.1038/386377a0	journal	March 1997
Infrared spectroscopic study of hydrogen bonding topologies in the smallest ice cube Li, Gang; Zhang, Yang-Yang; Li, Qinming Nature Communications, Vol. 11, Issue 1 https://doi.org/10.1038/s41467-020-19226-6	journal	October 2020
Anomalous collapses of Nares Strait ice arches leads to enhanced export of Arctic sea ice Moore, G. W. K.; Howell, S. E. L.; Brady, M. Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-020-20314-w	journal	January 2021
Carbon nanofluidics of rapid water transport for energy applications Park, Hyung Gyu; Jung, Yousung Chem. Soc. Rev., Vol. 43, Issue 2 https://doi.org/10.1039/C3CS60253B	journal	January 2014
Squeezing water clusters between graphene sheets: energetics, structure, and intermolecular interactions McKenzie, S.; Kang, H. C. Phys. Chem. Chem. Phys., Vol. 16, Issue 47 https://doi.org/10.1039/C4CP02575J	journal	January 2014
Osmosis, from molecular insights to large-scale applications Marbach, Sophie; Bocquet, Lydéric Chemical Society Reviews, Vol. 48, Issue 11 https://doi.org/10.1039/C8CS00420J	journal	January 2019
Probing solvation and reactivity in ionized polycyclic aromatic hydrocarbon–water clusters with photoionization mass spectrometry and electronic structure calculations Xu, Bo; Stein, Tamar; Ablikim, Utuq Faraday Discussions, Vol. 217 https://doi.org/10.1039/C8FD00229K	journal	January 2019
A few-layer graphene for advanced composite PVDF membranes dedicated to water desalination: a comparative study Frappa, M.; Del Rio Castillo, A. E.; Macedonio, F. Nanoscale Advances, Vol. 2, Issue 10 https://doi.org/10.1039/D0NA00403K	journal	January 2020
ωB97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy Mardirossian, Narbe; Head-Gordon, Martin Physical Chemistry Chemical Physics, Vol. 16, Issue 21 https://doi.org/10.1039/c3cp54374a	journal	January 2014
Reorientation dynamics of nanoconfined water: Power-law decay, hydrogen-bond jumps, and test of a two-state model Laage, Damien; Thompson, Ward H. The Journal of Chemical Physics, Vol. 136, Issue 4 https://doi.org/10.1063/1.3679404	journal	January 2012
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen Dunning, Thom H. The Journal of Chemical Physics, Vol. 90, Issue 2 https://doi.org/10.1063/1.456153	journal	January 1989
Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions Kendall, Rick A.; Dunning, Thom H.; Harrison, Robert J. The Journal of Chemical Physics, Vol. 96, Issue 9 https://doi.org/10.1063/1.462569	journal	May 1992
Infrared spectroscopy of neutral water clusters at finite temperature: Evidence for a noncyclic pentamer Zhang, Bingbing; Yu, Yong; Zhang, Yang-Yang Proceedings of the National Academy of Sciences, Vol. 117, Issue 27 https://doi.org/10.1073/pnas.2000601117	journal	June 2020
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package Shao, Yihan; Gan, Zhengting; Epifanovsky, Evgeny Molecular Physics, Vol. 113, Issue 2 https://doi.org/10.1080/00268976.2014.952696	journal	September 2014
Freezing of Confined Water: A Bilayer Ice Phase in Hydrophobic Nanopores Koga, Kenichiro; Zeng, X. C.; Tanaka, Hideki Physical Review Letters, Vol. 79, Issue 26 https://doi.org/10.1103/PhysRevLett.79.5262	journal	December 1997
Computational Studies of Pressure, Temperature, and Surface Effects on the Structure and Thermodynamics of Confined Water Giovambattista, N.; Rossky, P. J.; Debenedetti, P. G. Annual Review of Physical Chemistry, Vol. 63, Issue 1 https://doi.org/10.1146/annurev-physchem-032811-112007	journal	May 2012

Similar Records

A combined theoretical and experimental study of small anthracene–water clusters

Journal Article · Mon Aug 08 00:00:00 UTC 2022 · Physical Chemistry Chemical Physics. PCCP · OSTI ID:2326197

Competition between Water–Water Hydrogen Bonds and Water–π Bonds in Pyrene–Water Cluster Anions

Journal Article · Tue Apr 02 00:00:00 UTC 2024 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory · OSTI ID:2339596

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Water confinement in small polycyclic aromatic hydrocarbons

Citation Formats

References (37)

Similar Records

Related Subjects