Water Dynamics in Nanoporous Silica: Ultrafast Vibrational Spectroscopy and Molecular Dynamics Simulations

Yamada, Steven A.; Shin, Jae Yoon; Thompson, Ward H.; Fayer, Michael D.

doi:10.1021/acs.jpcc.9b00593

Title: Water Dynamics in Nanoporous Silica: Ultrafast Vibrational Spectroscopy and Molecular Dynamics Simulations

Journal Article · 29 January 2019 · Journal of Physical Chemistry. C

DOI: https://doi.org/10.1021/acs.jpcc.9b00593 · OSTI ID:1783279

Yamada, Steven A. ^[1]; Shin, Jae Yoon ^[2];

^[3];

^[2]

Stanford Univ., CA (United States); Stanford University, Dept. of Chemistry
Stanford Univ., CA (United States)
Univ. of Kansas, Lawrence, KS (United States)

Nanoporous silica materials are important in catalysis, energy, and materials applications in which water is an essential component. System performance is intimately connected to the water dynamics occurring in the confined environment. However, the dynamics and associated structures of water in nanoporous silica have proven challenging to measure and predict. Here, confined water dynamics are examined via the ultrafast infrared spectroscopy of selenocyanate (SeCN^–) dissolved in the hydrated ~2.4 nm silica mesopores of MCM41. Polarization selective pump–probe and two-dimensional infrared measurements on the CN stretching mode of SeCN^– are used to probe the effect of confinement on orientational relaxation and spectral diffusion dynamics. Here, the dynamics of SeCN^– provide information on the surrounding water hydrogen bond dynamics. The long CN stretch lifetime (~36 ps), relative to the water hydroxyl stretch (<2 ps), significantly extends the time scales that can be accessed. Complete orientational relaxation (C₂(t), orientational correlation function) and spectral diffusion (C_ω(t), frequency–frequency correlation function) dynamics are presented and compared to the simulated time correlation functions in a model silica pore of the same size. A slow decay component not present in the bulk liquid is observed in both experiments, indicating that the hydrogen bond dynamics are significantly altered by confinement. The simulations reveal a qualitative difference in the functional dependence of C₂(t;d) and C_ω(t;d) on d, the distance from the interface. The former becomes exponentially faster with distance while the latter makes an abrupt transition from slower to faster dynamics midway between the surface and pore center, d ≅ 6 Å.

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

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); NSF; Air Force Office of Scientific Research

Grant/Contract Number:: FG02-84ER13251

OSTI ID:: 1783279

Journal Information:: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 9 Vol. 123; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (71)

Distinguishing the Silanol Groups in the Mesoporous Molecular Sieve MCM-41 Chen, Jiesheng; Li, Qinghua; Xu, Ruren Angewandte Chemie International Edition in English, Vol. 34, Issue 2324 https://doi.org/10.1002/anie.199526941	journal	January 1996
Finite Size Effects on Hydrogen Bonds in Confined Water Musat, Raluca; Renault, Jean Philippe; Candelaresi, Marco Angewandte Chemie International Edition, Vol. 47, Issue 42 https://doi.org/10.1002/anie.200802630	journal	October 2008
Time-dependent fluorescence depolarization and Brownian rotational diffusion coefficients of macromolecules Tao, Terence Biopolymers, Vol. 8, Issue 5 https://doi.org/10.1002/bip.1969.360080505	journal	November 1969
Hydrogen Bonding of Water Confined in Mesoporous Silica MCM-41 and SBA-15 Studied by ¹ H Solid-State NMR Grünberg, Bob; Emmler, Thomas; Gedat, Egbert Chemistry - A European Journal, Vol. 10, Issue 22 https://doi.org/10.1002/chem.200400351	journal	October 2004
Raman scattering study of liquid ethylene glycol confined to nanoporous silica glasses Luo, Ren-Sheng; Jonas, Jiri Journal of Raman Spectroscopy, Vol. 32, Issue 11 https://doi.org/10.1002/jrs.786	journal	January 2001
A NMR technique for the analysis of pore structure: Application to materials with well-defined pore structure Gallegos, David P.; Munn, Kevin; Smith, Douglas M. Journal of Colloid and Interface Science, Vol. 119, Issue 1 https://doi.org/10.1016/0021-9797(87)90251-7	journal	September 1987
Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes Ryckaert, Jean-Paul; Ciccotti, Giovanni; Berendsen, Herman J. C. Journal of Computational Physics, Vol. 23, Issue 3 https://doi.org/10.1016/0021-9991(77)90098-5	journal	March 1977
Vapor pressure and water activity measurements of saturated salt solutions made with D2O at 20°C Kou, Y. Food Chemistry, Vol. 66, Issue 2 https://doi.org/10.1016/S0308-8146(98)00263-5	journal	August 1999
Concepts and Methods of 2D Infrared Spectroscopy Hamm, Peter; Zanni, Martin Cambridge University Press https://doi.org/10.1017/CBO9780511675935	book	January 2011
Photochemistry and Photophysics in Silica-Based Materials: Ultrafast and Single Molecule Spectroscopy Observation Alarcos, Noemí; Cohen, Boiko; Ziółek, Marcin Chemical Reviews, Vol. 117, Issue 22 https://doi.org/10.1021/acs.chemrev.7b00422	journal	October 2017
Dynamics in a Water Interfacial Boundary Layer Investigated with IR Polarization-Selective Pump–Probe Experiments Yuan, Rongfeng; Yan, Chang; Nishida, Jun The Journal of Physical Chemistry B, Vol. 121, Issue 17 https://doi.org/10.1021/acs.jpcb.7b01028	journal	April 2017
2D-IR Spectroscopy of Porous Silica Nanoparticles: Measuring the Distance Sensitivity of Spectral Diffusion Huber, Christopher J.; Egger, Samuel M.; Spector, Ivan C. The Journal of Physical Chemistry C, Vol. 119, Issue 45 https://doi.org/10.1021/acs.jpcc.5b05637	journal	September 2015
Organic Reactions on Silica in Water Minakata, Satoshi; Komatsu, Mitsuo Chemical Reviews, Vol. 109, Issue 2 https://doi.org/10.1021/cr8003955	journal	February 2009
NMR study of the geometric confinement effects on the anisotropic rotational diffusion of acetonitrile-d3 Zhang, Jing; Jonas, Jiri The Journal of Physical Chemistry, Vol. 97, Issue 34 https://doi.org/10.1021/j100136a028	journal	August 1993
The missing term in effective pair potentials Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. The Journal of Physical Chemistry, Vol. 91, Issue 24 https://doi.org/10.1021/j100308a038	journal	November 1987
The Determination of Pore Volume and Area Distributions in Porous Substances. I. Computations from Nitrogen Isotherms Barrett, Elliott P.; Joyner, Leslie G.; Halenda, Paul P. Journal of the American Chemical Society, Vol. 73, Issue 1 https://doi.org/10.1021/ja01145a126	journal	January 1951
Adsorption of Gases in Multimolecular Layers Brunauer, Stephen; Emmett, P. H.; Teller, Edward Journal of the American Chemical Society, Vol. 60, Issue 2, p. 309-319 https://doi.org/10.1021/ja01269a023	journal	February 1938
The Solvation of Acetonitrile Reimers, Jeffrey R.; Hall, Lachlan E. Journal of the American Chemical Society, Vol. 121, Issue 15 https://doi.org/10.1021/ja983878n	journal	April 1999
Comparison of the Orientational Dynamics of Water Confined in Hydrophobic and Hydrophilic Nanopores Scodinu, Alessandra; Fourkas, John T. The Journal of Physical Chemistry B, Vol. 106, Issue 40 https://doi.org/10.1021/jp026349l	journal	October 2002
Water Dynamics: Vibrational Echo Correlation Spectroscopy and Comparison to Molecular Dynamics Simulations Asbury, John B.; Steinel, Tobias; Stromberg, C. The Journal of Physical Chemistry A, Vol. 108, Issue 7 https://doi.org/10.1021/jp036266k	journal	February 2004
Molecular Models of Hydroxide, Oxyhydroxide, and Clay Phases and the Development of a General Force Field Cygan, Randall T.; Liang, Jian-Jie; Kalinichev, Andrey G. The Journal of Physical Chemistry B, Vol. 108, Issue 4 https://doi.org/10.1021/jp0363287	journal	January 2004
Neutron Scattering Study on Dynamics of Water Molecules in MCM-41. 2. Determination of Translational Diffusion Coefficient Takahara, Shuichi; Sumiyama, Naoya; Kittaka, Shigeharu The Journal of Physical Chemistry B, Vol. 109, Issue 22 https://doi.org/10.1021/jp046036l	journal	June 2005
Testing the Core/Shell Model of Nanoconfined Water in Reverse Micelles Using Linear and Nonlinear IR Spectroscopy Piletic, Ivan R.; Moilanen, David E.; Spry, D. B. The Journal of Physical Chemistry A, Vol. 110, Issue 15 https://doi.org/10.1021/jp061065c	journal	April 2006
Hydration of MCM-41 Studied by Sorption Calorimetry Kocherbitov, Vitaly; Alfredsson, Viveka The Journal of Physical Chemistry C, Vol. 111, Issue 35 https://doi.org/10.1021/jp072474r	journal	September 2007
Ligand Exchange Dynamics in Aqueous Solution Studied with 2DIR Spectroscopy Park, Sungnam; Ji, Minbiao; Gaffney, Kelly J. The Journal of Physical Chemistry B, Vol. 114, Issue 19 https://doi.org/10.1021/jp100833t	journal	May 2010
Contact Ion Pair Formation between Hard Acids and Soft Bases in Aqueous Solutions Observed with 2DIR Spectroscopy Sun, Zheng; Zhang, Wenkai; Ji, Minbiao The Journal of Physical Chemistry B, Vol. 117, Issue 49 https://doi.org/10.1021/jp4033854	journal	August 2013
On the Diffusion of Acetonitrile in Nanoscale Amorphous Silica Pores. Understanding Anisotropy and the Effects of Hydrogen Bonding Norton, Cassandra D.; Thompson, Ward H. The Journal of Physical Chemistry C, Vol. 117, Issue 37 https://doi.org/10.1021/jp407830f	journal	September 2013
Reorientation Dynamics of Nanoconfined Acetonitrile: A Critical Examination of Two-State Models Norton, Cassandra D.; Thompson, Ward H. The Journal of Physical Chemistry B, Vol. 118, Issue 28 https://doi.org/10.1021/jp501363q	journal	April 2014
Characterizing Solvent Dynamics in Nanoscopic Silica Sol–Gel Glass Pores by 2D-IR Spectroscopy of an Intrinsic Vibrational Probe Huber, Christopher J.; Massari, Aaron M. The Journal of Physical Chemistry C, Vol. 118, Issue 44 https://doi.org/10.1021/jp508389u	journal	October 2014
On the Molecular Mechanism of Water Reorientation Laage, Damien; Hynes, James T. The Journal of Physical Chemistry B, Vol. 112, Issue 45 https://doi.org/10.1021/jp805217u	journal	November 2008
Simulations of Infrared Spectra of Nanoconfined Liquids: Acetonitrile Confined in Nanoscale, Hydrophilic Silica Pores ^† Morales, Christine M.; Thompson, Ward H. The Journal of Physical Chemistry A, Vol. 113, Issue 10 https://doi.org/10.1021/jp8072969	journal	March 2009
Vibrational Spectroscopy and Dynamics of Water Confined inside Reverse Micelles Pieniazek, Piotr A.; Lin, Yu-Shan; Chowdhary, Janamejaya The Journal of Physical Chemistry B, Vol. 113, Issue 45 https://doi.org/10.1021/jp906784t	journal	November 2009
Adsorption Study of Surface and Structural Properties of MCM-41 Materials of Different Pore Sizes Kruk, M.; Jaroniec, M.; Sayari, A. The Journal of Physical Chemistry B, Vol. 101, Issue 4 https://doi.org/10.1021/jp962000k	journal	January 1997
Determination of Pore Size and Pore Wall Structure of MCM-41 by Using Nitrogen Adsorption, Transmission Electron Microscopy, and X-ray Diffraction Kruk, Michal; Jaroniec, Mietek; Sakamoto, Yasuhiro The Journal of Physical Chemistry B, Vol. 104, Issue 2 https://doi.org/10.1021/jp992718a	journal	January 2000
Dynamic Crossover in Supercooled Confined Water: Understanding Bulk Properties through Confinement Gallo, P.; Rovere, M.; Chen, S. -H. The Journal of Physical Chemistry Letters, Vol. 1, Issue 4 https://doi.org/10.1021/jz9003125	journal	January 2010
Testing a Two-State Model of Nanoconfined Liquids: Conformational Equilibrium of Ethylene Glycol in Amorphous Silica Pores Gulmen, Tolga S.; Thompson, Ward H. Langmuir, Vol. 22, Issue 26 https://doi.org/10.1021/la062285k	journal	December 2006
Picosecond orientational dynamics of water in living cells Tros, Martijn; Zheng, Linli; Hunger, Johannes Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/s41467-017-00858-0	journal	October 2017
How to turn your pump–probe instrument into a multidimensional spectrometer: 2D IR and Vis spectroscopiesvia pulse shaping Shim, Sang-Hee; Zanni, Martin T. Phys. Chem. Chem. Phys., Vol. 11, Issue 5 https://doi.org/10.1039/B813817F	journal	January 2009
Hydration in silica based mesoporous materials: a DFT model Gierada, Maciej; Petit, Ivan; Handzlik, Jarosław Physical Chemistry Chemical Physics, Vol. 18, Issue 48 https://doi.org/10.1039/C6CP05460A	journal	January 2016
Enthalpy and interfacial free energy changes of water capillary condensed in mesoporous silica, MCM-41 and SBA-15 Kittaka, Shigeharu; Ishimaru, Shinji; Kuranishi, Miki Physical Chemistry Chemical Physics, Vol. 8, Issue 27 https://doi.org/10.1039/b518365k	journal	January 2006
Hydrophilic and hydrophobic sites on dehydrated crystalline and amorphous silicas Bolis, Vera; Fubini, Bice; Marchese, Leonardo Journal of the Chemical Society, Faraday Transactions, Vol. 87, Issue 3 https://doi.org/10.1039/ft9918700497	journal	January 1991
Translational and rotational dynamics of water in mesoporous silica materials: MCM-41-S and MCM-48-S Faraone, Antonio; Liu, Li; Mou, Chung-Yuan The Journal of Chemical Physics, Vol. 119, Issue 7 https://doi.org/10.1063/1.1584653	journal	August 2003
Combined electronic structure/molecular dynamics approach for ultrafast infrared spectroscopy of dilute HOD in liquid H2O and D2O Corcelli, S. A.; Lawrence, C. P.; Skinner, J. L. The Journal of Chemical Physics, Vol. 120, Issue 17 https://doi.org/10.1063/1.1683072	journal	May 2004
Dynamics of water probed with vibrational echo correlation spectroscopy Asbury, John B.; Steinel, Tobias; Kwak, Kyungwon The Journal of Chemical Physics, Vol. 121, Issue 24 https://doi.org/10.1063/1.1818107	journal	January 2004
Fragile-to-strong liquid transition in deeply supercooled confined water Faraone, A.; Liu, L.; Mou, C. -Y. The Journal of Chemical Physics, Vol. 121, Issue 22 https://doi.org/10.1063/1.1832595	journal	January 2004
On the orientational relaxation of HDO in liquid water Rezus, Y. L. A.; Bakker, H. J. The Journal of Chemical Physics, Vol. 123, Issue 11 https://doi.org/10.1063/1.2009729	journal	September 2005
Is the Ewald summation still necessary? Pairwise alternatives to the accepted standard for long-range electrostatics Fennell, Christopher J.; Gezelter, J. Daniel The Journal of Chemical Physics, Vol. 124, Issue 23 https://doi.org/10.1063/1.2206581	journal	June 2006
Frequency-frequency correlation functions and apodization in two-dimensional infrared vibrational echo spectroscopy: A new approach Kwak, Kyungwon; Park, Sungnam; Finkelstein, Ilya J. The Journal of Chemical Physics, Vol. 127, Issue 12 https://doi.org/10.1063/1.2772269	journal	September 2007
Taking apart the two-dimensional infrared vibrational echo spectra: More information and elimination of distortions Kwak, Kyungwon; Rosenfeld, Daniel E.; Fayer, M. D. The Journal of Chemical Physics, Vol. 128, Issue 20 https://doi.org/10.1063/1.2927906	journal	May 2008
Water dynamics in large and small reverse micelles: From two ensembles to collective behavior Moilanen, David E.; Fenn, Emily E.; Wong, Daryl The Journal of Chemical Physics, Vol. 131, Issue 1 https://doi.org/10.1063/1.3159779	journal	July 2009
Structure and dynamics of water confined in silica nanopores Milischuk, Anatoli A.; Ladanyi, Branka M. The Journal of Chemical Physics, Vol. 135, Issue 17 https://doi.org/10.1063/1.3657408	journal	November 2011
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
Relative role of surface interactions and topological effects in nuclear magnetic resonance of confined liquids Korb, J. ‐P.; Delville, A.; Xu, Shu The Journal of Chemical Physics, Vol. 101, Issue 8 https://doi.org/10.1063/1.468333	journal	October 1994
Orientational correlation functions and polarization selectivity for nonlinear spectroscopy of isotropic media. I. Third order Tokmakoff, A. The Journal of Chemical Physics, Vol. 105, Issue 1 https://doi.org/10.1063/1.471856	journal	July 1996
Comparisons of 2D IR measured spectral diffusion in rotating frames using pulse shaping and in the stationary frame using the standard method Karthick Kumar, S. K.; Tamimi, A.; Fayer, M. D. The Journal of Chemical Physics, Vol. 137, Issue 18 https://doi.org/10.1063/1.4764470	journal	November 2012
Theory of third-order spectroscopic methods to extract detailed molecular orientational dynamics for planar surfaces and other uniaxial systems Nishida, Jun; Fayer, Michael D. The Journal of Chemical Physics, Vol. 140, Issue 14 https://doi.org/10.1063/1.4870436	journal	April 2014
Polarizability anisotropy relaxation in nanoconfinement: Molecular simulation study of water in cylindrical silica pores Milischuk, Anatoli A.; Ladanyi, Branka M. The Journal of Chemical Physics, Vol. 141, Issue 18 https://doi.org/10.1063/1.4896218	journal	November 2014
Origins of the non-exponential reorientation dynamics of nanoconfined water Fogarty, Aoife C.; Duboué-Dijon, Elise; Laage, Damien The Journal of Chemical Physics, Vol. 141, Issue 18 https://doi.org/10.1063/1.4896983	journal	November 2014
Observation and theory of reorientation-induced spectral diffusion in polarization-selective 2D IR spectroscopy Kramer, Patrick L.; Nishida, Jun; Giammanco, Chiara H. The Journal of Chemical Physics, Vol. 142, Issue 18 https://doi.org/10.1063/1.4920949	journal	May 2015
Separation of experimental 2D IR frequency-frequency correlation functions into structural and reorientation-induced contributions Kramer, Patrick L.; Nishida, Jun; Fayer, Michael D. The Journal of Chemical Physics, Vol. 143, Issue 12 https://doi.org/10.1063/1.4931402	journal	September 2015
Simulations of the infrared, Raman, and 2D-IR photon echo spectra of water in nanoscale silica pores Burris, Paul C.; Laage, Damien; Thompson, Ward H. The Journal of Chemical Physics, Vol. 144, Issue 19 https://doi.org/10.1063/1.4949766	journal	May 2016
Water-anion hydrogen bonding dynamics: Ultrafast IR experiments and simulations Yamada, Steven A.; Thompson, Ward H.; Fayer, Michael D. The Journal of Chemical Physics, Vol. 146, Issue 23 https://doi.org/10.1063/1.4984766	journal	June 2017
Hydrogen bond dynamics in aqueous NaBr solutions Park, S.; Fayer, M. D. Proceedings of the National Academy of Sciences, Vol. 104, Issue 43 https://doi.org/10.1073/pnas.0707824104	journal	October 2007
Structural dynamics inside a functionalized metal–organic framework probed by ultrafast 2D IR spectroscopy Nishida, Jun; Tamimi, Amr; Fei, Honghan Proceedings of the National Academy of Sciences, Vol. 111, Issue 52 https://doi.org/10.1073/pnas.1422194112	journal	December 2014
A molecular dynamics method for simulations in the canonical ensemble Nosé, Shūichi Molecular Physics, Vol. 52, Issue 2 https://doi.org/10.1080/00268978400101201	journal	June 1984
Canonical dynamics: Equilibrium phase-space distributions Hoover, William G. Physical Review A, Vol. 31, Issue 3 https://doi.org/10.1103/PhysRevA.31.1695	journal	March 1985
Ultrafast Hydrogen-Bond Dynamics in the Infrared Spectroscopy of Water Fecko, C. J. Science, Vol. 301, Issue 5640 https://doi.org/10.1126/science.1087251	journal	September 2003
Polarization selective spectroscopy experiments: methodology and pitfalls Tan, Howe-Siang; Piletic, Ivan R.; Fayer, M. D. Journal of the Optical Society of America B, Vol. 22, Issue 9 https://doi.org/10.1364/JOSAB.22.002009	journal	January 2005
Femtosecond pulse shaping directly in the mid-IR using acousto-optic modulation Shim, Sang-Hee; Strasfeld, David B.; Fulmer, Eric C. Optics Letters, Vol. 31, Issue 6 https://doi.org/10.1364/OL.31.000838	journal	January 2006
Simple fully reflective method of scatter reduction in 2D-IR spectroscopy Spector, Ivan C.; Olson, Courtney M.; Huber, Christopher J. Optics Letters, Vol. 40, Issue 8 https://doi.org/10.1364/OL.40.001850	journal	January 2015
Model silica pores with controllable surface chemistry for molecular dynamics simulatinos Gulmen, Tolga S.; Thompson, Ward MRS Proceedings, Vol. 899 https://doi.org/10.1557/PROC-0899-N06-05	journal	January 2005

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