Effects of pore size on water dynamics in mesoporous silica

Yamada, Steven A.; Hung, Samantha T.; Thompson, Ward H.; Fayer, Michael D.

doi:10.1063/1.5145326

Title: Effects of pore size on water dynamics in mesoporous silica

Journal Article · Tue Apr 21 00:00:00 EDT 2020 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.5145326· OSTI ID:1594153

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Stanford Univ., CA (United States)
Univ. of Kansas, Lawrence, KS (United States)

Water confined in mesoporous silica plays a central role in its many uses ranging from gas sorption to nanoconfined chemical reactions. Here in this paper, the influence of pore diameter (2.5–5.4 nm) on water hydrogen bond (H-bond) dynamics in MCM41 and SBA15 mesoporous silicas is investigated using femtosecond infrared vibrational spectroscopy and molecular dynamics simulations on selenocyanate (SeCN-) anions dissolved in the pores. As shown recently, SeCN- spectral diffusion is a reliable probe of surrounding water H-bond structural motions. Additionally, the long CN stretch vibrational lifetime facilitates measurement of the full range of confined dynamics, which are much slower than in bulk water. The simulations shed light on quantitative details that are inaccessible from the spatially averaged observables. The dependence of SeCN- orientational relaxation and that of spectral diffusion on the distance from the silica interface are quantitatively described with an exponential decay and a smoothed step-function, respectively. The distance-dependence of both quantities is found to be independent of the diameter of the pores, and the spatial distribution of SeCN- is markedly non-uniform, reaching a maximum between the interface and the pore center. The results indicate that the commonly invoked two-state, or core–shell, model is a more appropriate description of spectral diffusion. Using these insights, we model the full time-dependence of the measured dynamics for all pore sizes and extract the “core” and “shell” dynamical correlation functions and SeCN- spatial probability distributions. The results are critically compared to those for water confined in reverse micelles.

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Research Organization:: Stanford Univ., CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF); US Air Force Office of Scientific Research (AFOSR); Stanford University

Grant/Contract Number:: FG03-84ER13251; SC0019488; FA9550-16-1-0104

OSTI ID:: 1594153

Alternate ID(s):: OSTI ID: 1615135

Journal Information:: Journal of Chemical Physics, Vol. 152, Issue 15; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 20 works

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Infrared and Raman Line Shapes of Dilute HOD in Liquid H ₂ O and D ₂ O from 10 to 90 °C Corcelli, S. A.; Skinner, J. L. The Journal of Physical Chemistry A, Vol. 109, Issue 28 https://doi.org/10.1021/jp0506540	journal	July 2005
Hydrogen bonding definitions and dynamics in liquid water Kumar, R.; Schmidt, J. R.; Skinner, J. L. The Journal of Chemical Physics, Vol. 126, Issue 20 https://doi.org/10.1063/1.2742385	journal	May 2007
Local hydrogen bonding dynamics and collective reorganization in water: Ultrafast infrared spectroscopy of HOD/D2O Fecko, Christopher J.; Loparo, Joseph J.; Roberts, Sean T. The Journal of Chemical Physics, Vol. 122, Issue 5 https://doi.org/10.1063/1.1839179	journal	February 2005
Ultrafast 2D-IR vibrational echo spectroscopy: a probe of molecular dynamics Park, S.; Kwak, K.; Fayer, M. D. Laser Physics Letters, Vol. 4, Issue 10 https://doi.org/10.1002/lapl.200710046	journal	October 2007
Pronounced non-Condon effects in the ultrafast infrared spectroscopy of water Schmidt, J. R.; Corcelli, S. A.; Skinner, J. L. The Journal of Chemical Physics, Vol. 123, Issue 4 https://doi.org/10.1063/1.1961472	journal	July 2005
Solvation Dynamics in Reverse Micelles: The Role of Headgroup−Solute Interactions ^† Faeder, James; Ladanyi, Branka M. The Journal of Physical Chemistry B, Vol. 109, Issue 14 https://doi.org/10.1021/jp045202m	journal	April 2005

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Hydrogen bonding interactions of H2O and SiOH on a boroaluminosilicate glass corroded in aqueous solution Ngo, Dien; Liu, Hongshen; Chen, Zhe npj Materials Degradation, Vol. 4, Issue 1 https://doi.org/10.1038/s41529-019-0105-2	journal	January 2020

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