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

Abstract

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 ofmore » 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.« less

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [1]
+ Show Author Affiliations
  1. Stanford Univ., CA (United States)
  2. Univ. of Kansas, Lawrence, KS (United States)
Publication Date:
Research Org.:
Stanford Univ., CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF); US Air Force Office of Scientific Research (AFOSR); Stanford University
OSTI Identifier:
1594153
Alternate Identifier(s):
OSTI ID: 1615135
Grant/Contract Number:  
FG03-84ER13251; SC0019488; FA9550-16-1-0104
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 152; Journal Issue: 15; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Silicates; Molecular dynamics; Interface dynamics; Rotational dynamics; Mesoporous material; Dynamical correlation; Supramolecular assembly; Vibrational spectroscopy

Citation Formats

Yamada, Steven A., Hung, Samantha T., Thompson, Ward H., and Fayer, Michael D. Effects of pore size on water dynamics in mesoporous silica. United States: N. p., 2020. Web. doi:10.1063/1.5145326.
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Yamada, Steven A., Hung, Samantha T., Thompson, Ward H., & Fayer, Michael D. Effects of pore size on water dynamics in mesoporous silica. United States. https://doi.org/10.1063/1.5145326
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Yamada, Steven A., Hung, Samantha T., Thompson, Ward H., and Fayer, Michael D. Tue . "Effects of pore size on water dynamics in mesoporous silica". United States. https://doi.org/10.1063/1.5145326. https://www.osti.gov/servlets/purl/1594153.
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@article{osti_1594153,
title = {Effects of pore size on water dynamics in mesoporous silica},
author = {Yamada, Steven A. and Hung, Samantha T. and Thompson, Ward H. and Fayer, Michael D.},
abstractNote = {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.},
doi = {10.1063/1.5145326},
journal = {Journal of Chemical Physics},
number = 15,
volume = 152,
place = {United States},
year = {Tue Apr 21 00:00:00 EDT 2020},
month = {Tue Apr 21 00:00:00 EDT 2020}
}
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Mode-specific intermolecular vibrational energy transfer. II. Deuterated water and potassium selenocyanate mixture
journal, July 2010

  • Bian, Hongtao; Wen, Xiewen; Li, Jiebo
  • The Journal of Chemical Physics, Vol. 133, Issue 3
  • DOI: 10.1063/1.3458825

Cation Effects on Rotational Dynamics of Anions and Water Molecules in Alkali (Li + , Na + , K + , Cs + ) Thiocyanate (SCN – ) Aqueous Solutions
journal, June 2013

  • Bian, Hongtao; Chen, Hailong; Zhang, Qiang
  • The Journal of Physical Chemistry B, Vol. 117, Issue 26
  • DOI: 10.1021/jp4016646

Ion Segregation in Aqueous Solutions
journal, November 2012

  • Bian, Hongtao; Li, Jiebo; Zhang, Qiang
  • The Journal of Physical Chemistry B, Vol. 116, Issue 49
  • DOI: 10.1021/jp310153n

Counterion Effect on Vibrational Relaxation and the Rotational Dynamics of Interfacial Water and an Anionic Vibrational Probe in the Confined Reverse Micelles Environment
journal, December 2018

  • Zhou, Dexia; Wei, Qianshun; Wang, Shuyan
  • The Journal of Physical Chemistry Letters, Vol. 10, Issue 2
  • DOI: 10.1021/acs.jpclett.8b03389

Polarization selective spectroscopy experiments: methodology and pitfalls
journal, January 2005

  • Tan, Howe-Siang; Piletic, Ivan R.; Fayer, M. D.
  • Journal of the Optical Society of America B, Vol. 22, Issue 9
  • DOI: 10.1364/josab.22.002009

Simulations of the Vibrational Relaxation of a Model Diatomic Molecule in a Nanoconfined Polar Solvent
journal, September 2004

  • Li, Shenmin; Shepherd, Tricia D.; Thompson, Ward H.
  • The Journal of Physical Chemistry A, Vol. 108, Issue 36
  • DOI: 10.1021/jp048361e

Model silica pores with controllable surface chemistry for molecular dynamics simulatinos
journal, January 2005

Molecular Anion Hydrogen Bonding Dynamics in Aqueous Solution
journal, October 2015

  • Yuan, Rongfeng; Yan, Chang; Tamimi, Amr
  • The Journal of Physical Chemistry B, Vol. 119, Issue 42
  • DOI: 10.1021/acs.jpcb.5b08168

Hydration in silica based mesoporous materials: a DFT model
journal, January 2016

  • Gierada, Maciej; Petit, Ivan; Handzlik, Jarosław
  • Physical Chemistry Chemical Physics, Vol. 18, Issue 48
  • DOI: 10.1039/c6cp05460a

Vibrational Dynamics of Water within Mesoporous Materials at Different Hydration Levels during Adsorption and Desorption Processes
journal, September 2009

  • Huang, Xiu F.; Wang, Qiang; Liu, Xiao X.
  • The Journal of Physical Chemistry C, Vol. 113, Issue 43
  • DOI: 10.1021/jp9051566

Tracking Water's Response to Structural Changes in Nafion Membranes
journal, July 2006

  • Moilanen, David E.; Piletic, Ivan R.; Fayer, M. D.
  • The Journal of Physical Chemistry A, Vol. 110, Issue 29
  • DOI: 10.1021/jp0623084

Bulk-like and Interfacial Water Dynamics in Nafion Fuel Cell Membranes Investigated with Ultrafast Nonlinear IR Spectroscopy
journal, October 2019

  • Roget, Sean A.; Kramer, Patrick L.; Thomaz, Joseph E.
  • The Journal of Physical Chemistry B, Vol. 123, Issue 44
  • DOI: 10.1021/acs.jpcb.9b07592

Infrared and Raman Line Shapes of Dilute HOD in Liquid H 2 O and D 2 O from 10 to 90 °C
journal, July 2005

  • Corcelli, S. A.; Skinner, J. L.
  • The Journal of Physical Chemistry A, Vol. 109, Issue 28
  • DOI: 10.1021/jp0506540

Hydrogen bonding definitions and dynamics in liquid water
journal, May 2007

  • Kumar, R.; Schmidt, J. R.; Skinner, J. L.
  • The Journal of Chemical Physics, Vol. 126, Issue 20
  • DOI: 10.1063/1.2742385

Local hydrogen bonding dynamics and collective reorganization in water: Ultrafast infrared spectroscopy of HOD/D2O
journal, February 2005

  • Fecko, Christopher J.; Loparo, Joseph J.; Roberts, Sean T.
  • The Journal of Chemical Physics, Vol. 122, Issue 5
  • DOI: 10.1063/1.1839179

Ultrafast 2D-IR vibrational echo spectroscopy: a probe of molecular dynamics
journal, October 2007

Pronounced non-Condon effects in the ultrafast infrared spectroscopy of water
journal, July 2005

  • Schmidt, J. R.; Corcelli, S. A.; Skinner, J. L.
  • The Journal of Chemical Physics, Vol. 123, Issue 4
  • DOI: 10.1063/1.1961472

Solvation Dynamics in Reverse Micelles:  The Role of Headgroup−Solute Interactions †
journal, April 2005

  • Faeder, James; Ladanyi, Branka M.
  • The Journal of Physical Chemistry B, Vol. 109, Issue 14
  • DOI: 10.1021/jp045202m
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    Hydrogen bonding interactions of H2O and SiOH on a boroaluminosilicate glass corroded in aqueous solution
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