Probing electrolyte–silica interactions through simulations of the infrared spectroscopy of nanoscale pores

Senanayake, Hasini S.; Greathouse, Jeffery A.; Thompson, Ward H.

doi:10.1063/5.0100583

Probing electrolyte–silica interactions through simulations of the infrared spectroscopy of nanoscale pores

Journal Article · Wed Jul 20 04:00:00 EDT 2022 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/5.0100583· OSTI ID:1877172

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Univ. of Kansas, Lawrence, KS (United States)
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

The structural and dynamical properties of nanoconfined solutions can differ dramatically from those of the corresponding bulk systems. Understanding the changes induced by confinement is central to controlling the behavior of synthetic nanostructured materials and predicting the characteristics of biological and geochemical systems. A key outstanding issue is how the molecular-level behavior of nanoconfined electrolyte solutions is reflected in different experimental, particularly spectroscopic, measurements. This is addressed here through molecular dynamics simulations of the OH stretching infrared (IR) spectroscopy of NaCl, NaBr, and NaI solutions in isotopically dilute HOD/D₂O confined in hydroxylated amorphous silica slit pores of width 1–6 nm and pH ~2. In addition, the water reorientation dynamics and spectral diffusion, accessible by pump–probe anisotropy and two-dimensional IR measurements, are investigated. In this work, the aim is to elucidate the effect of salt identity, confinement, and salt concentration on the vibrational spectra. It is found that the IR spectra of the electrolyte solutions are only modestly blue-shifted upon confinement in amorphous silica slit pores, with both the size of the shift and linewidth increasing with the halide size, but these effects are suppressed as the salt concentration is increased. This indicates the limitations of linear IR spectroscopy as a probe of confined water. However, the OH reorientational and spectral diffusion dynamics are significantly slowed by confinement even at the lowest concentrations. The retardation of the dynamics eases with increasing salt concentration and pore width, but it exhibits a more complex behavior as a function of halide.

View Accepted Manuscript (DOE)

Research Organization:: Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division; USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: NA0003525

OSTI ID:: 1877172

Alternate ID(s):: OSTI ID: 1876945

Report Number(s):: SAND2022-9677J; 708328

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 3 Vol. 157; ISSN 0021-9606

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

Country of Publication:: United States

Language:: English

References (90)

Dynamics of confined methyl iodide studied by Raman spectroscopy Czeslik, Claus; Kim, Yoo Joong; Jonas, Jiri Journal of Raman Spectroscopy, Vol. 31, Issue 7 https://doi.org/10.1002/1097-4555(200007)31:7<571::aid-jrs579>3.0.co;2-3	journal	January 2000
Realistic Models of Hydroxylated Amorphous Silica Surfaces and MCM-41 Mesoporous Material Simulated by Large-scale Periodic B3LYP Calculations Ugliengo, P.; Sodupe, M.; Musso, F. Advanced Materials, Vol. 20, Issue 23 https://doi.org/10.1002/adma.200801489	journal	December 2008
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
Zeta potential of microfluidic substrates: 1. Theory, experimental techniques, and effects on separations Kirby, Brian J.; Hasselbrink, Ernest F. ELECTROPHORESIS, Vol. 25, Issue 2 https://doi.org/10.1002/elps.200305754	journal	January 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
Comments on P3M, FMM, and the Ewald method for large periodic Coulombic systems Pollock, E. L.; Glosli, Jim Computer Physics Communications, Vol. 95, Issue 2-3 https://doi.org/10.1016/0010-4655(96)00043-4	journal	June 1996
LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales Thompson, Aidan P.; Aktulga, H. Metin; Berger, Richard Computer Physics Communications, Vol. 271 https://doi.org/10.1016/j.cpc.2021.108171	journal	February 2022
Effects of nano-confinement on Zn(II) adsorption to nanoporous silica Nelson, Joey; Bargar, John R.; Wasylenki, Laura Geochimica et Cosmochimica Acta, Vol. 240 https://doi.org/10.1016/j.gca.2018.08.017	journal	November 2018
Electrokinetics in nanochannels Baldessari, Fabio Journal of Colloid and Interface Science, Vol. 325, Issue 2 https://doi.org/10.1016/j.jcis.2008.06.007	journal	September 2008
Experimentally probing ionic solutions in single-digit nanoconfinement Rébiscoul, Diane; Baum, Markus; Wang, Kunyu Journal of Colloid and Interface Science, Vol. 614 https://doi.org/10.1016/j.jcis.2022.01.128	journal	May 2022
Vibrational relaxation of liquid water in ionic solvation shells Kropman, M. F.; Bakker, H. J. Chemical Physics Letters, Vol. 370, Issue 5-6 https://doi.org/10.1016/s0009-2614(03)00123-4	journal	March 2003
Diffusion of Er3+ in porous sol-gel glass Koone, N. D.; Guo, J. D.; Zerda, T. W. Journal of Non-Crystalline Solids, Vol. 211, Issue 1-2 https://doi.org/10.1016/s0022-3093(96)00610-2	journal	April 1997
In Situ ATR-FT-IR Kinetic Studies of Molecular Transport and Surface Binding in Thin Sol−Gel Films: Reactions of Chlorosilane Reagents in Porous Silica Materials Rivera, Dion; Harris, Joel M. Analytical Chemistry, Vol. 73, Issue 3 https://doi.org/10.1021/ac000947j	journal	December 2000
Ultrafast Dynamics and Liquid Structure in Mesoporous Silica: Propagation of Surface Effects in a Polar Aprotic Solvent Hung, Samantha T.; Yamada, Steven A.; Zheng, Weizhong The Journal of Physical Chemistry B, Vol. 125, Issue 35 https://doi.org/10.1021/acs.jpcb.1c04798	journal	August 2021
Dispersion of Complex Refractive Indices for Intense Vibrational Bands. I. Quantitative Spectra Murata, Ryo; Inoue, Ken-ichi; Wang, Lin The Journal of Physical Chemistry B, Vol. 125, Issue 34 https://doi.org/10.1021/acs.jpcb.1c06189	journal	August 2021
Effect of Ions on Water Dynamics in Dilute and Concentrated Aqueous Salt Solutions Laage, Damien; Stirnemann, Guillaume The Journal of Physical Chemistry B, Vol. 123, Issue 15 https://doi.org/10.1021/acs.jpcb.9b01053	journal	March 2019
Molecular Dynamics Study of the Electric Double Layer and Nonlinear Spectroscopy at the Amorphous Silica–Water Interface Chen, Si-Han; Singer, Sherwin J. The Journal of Physical Chemistry B, Vol. 123, Issue 29 https://doi.org/10.1021/acs.jpcb.9b05871	journal	June 2019
Amorphous Silica Slab Models with Variable Surface Roughness and Silanol Density for Use in Simulations of Dynamics and Catalysis Wimalasiri, Pubudu N.; Nguyen, Nuong P.; Senanayake, Hasini S. The Journal of Physical Chemistry C, Vol. 125, Issue 42 https://doi.org/10.1021/acs.jpcc.1c06580	journal	October 2021
Structure of Water at Hydrophilic and Hydrophobic Interfaces: Raman Spectroscopy of Water Confined in Periodic Mesoporous (Organo)Silicas Malfait, Benjamin; Moréac, Alain; Jani, Aïcha The Journal of Physical Chemistry C, Vol. 126, Issue 7 https://doi.org/10.1021/acs.jpcc.1c09801	journal	February 2022
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
Quantifying Specific Ion Effects on the Surface Potential and Charge Density at Silica Nanoparticle–Aqueous Electrolyte Interfaces Gmür, Tobias A.; Goel, Alok; Brown, Matthew A. The Journal of Physical Chemistry C, Vol. 120, Issue 30 https://doi.org/10.1021/acs.jpcc.6b02476	journal	July 2016
Water Structure at the Buried Silica/Aqueous Interface Studied by Heterodyne-Detected Vibrational Sum-Frequency Generation Myalitsin, Anton; Urashima, Shu-hei; Nihonyanagi, Satoshi The Journal of Physical Chemistry C, Vol. 120, Issue 17 https://doi.org/10.1021/acs.jpcc.6b03275	journal	April 2016
Diffusion of Water and Electrolytes in Mesoporous Silica with a Wide Range of Pore Sizes Martínez Casillas, Diana C.; Longinotti, M. Paula; Bruno, Mariano M. The Journal of Physical Chemistry C, Vol. 122, Issue 6 https://doi.org/10.1021/acs.jpcc.7b11555	journal	February 2018
Structural and Dynamical Properties of Water Confined in Highly Ordered Mesoporous Silica in the Presence of Electrolytes Baum, Markus; Rébiscoul, Diane; Juranyi, Fanni The Journal of Physical Chemistry C, Vol. 122, Issue 34 https://doi.org/10.1021/acs.jpcc.8b02182	journal	July 2018
Water Dynamics in Nanoporous Silica: Ultrafast Vibrational Spectroscopy and Molecular Dynamics Simulations Yamada, Steven A.; Shin, Jae Yoon; Thompson, Ward H. The Journal of Physical Chemistry C, Vol. 123, Issue 9 https://doi.org/10.1021/acs.jpcc.9b00593	journal	January 2019
Concerted Metal Cation Desorption and Proton Transfer on Deprotonated Silica Surfaces Leung, Kevin; Criscenti, Louise J.; Knight, Andrew W. The Journal of Physical Chemistry Letters, Vol. 9, Issue 18 https://doi.org/10.1021/acs.jpclett.8b02173	journal	August 2018
Dynamical and Structural Properties of Water in Silica Nanoconfinement: Impact of Pore Size, Ion Nature, and Electrolyte Concentration Baum, Markus; Rieutord, Francois; Juranyi, Fanni Langmuir, Vol. 35, Issue 33 https://doi.org/10.1021/acs.langmuir.9b01434	journal	July 2019
Pore Size-Dependent Structure of Confined Water in Mesoporous Silica Films from Water Adsorption/Desorption Using ATR–FTIR Spectroscopy Baumgartner, Bettina; Hayden, Jakob; Loizillon, Jérôme Langmuir, Vol. 35, Issue 37 https://doi.org/10.1021/acs.langmuir.9b01435	journal	September 2019
Phenomena Affecting Catalytic Reactions at Solid–Liquid Interfaces Sievers, Carsten; Noda, Yu; Qi, Long ACS Catalysis, Vol. 6, Issue 12 https://doi.org/10.1021/acscatal.6b02532	journal	November 2016
Second Harmonic Spectroscopy of Aqueous Nano- and Microparticle Interfaces Eisenthal, Kenneth B. Chemical Reviews, Vol. 106, Issue 4 https://doi.org/10.1021/cr0403685	journal	April 2006
Vibrational Spectroscopy as a Probe of Structure and Dynamics in Liquid Water Bakker, H. J.; Skinner, J. L. Chemical Reviews, Vol. 110, Issue 3 https://doi.org/10.1021/cr9001879	journal	March 2010
Robustness of Frequency, Transition Dipole, and Coupling Maps for Water Vibrational Spectroscopy Gruenbaum, S. M.; Tainter, C. J.; Shi, L. Journal of Chemical Theory and Computation, Vol. 9, Issue 7 https://doi.org/10.1021/ct400292q	journal	June 2013
Confinement Effects on the Dynamics of Liquid Carbon Disulfide Wallen, S. L.; Nikiel, L.; Yi, J. The Journal of Physical Chemistry, Vol. 99, Issue 42 https://doi.org/10.1021/j100042a014	journal	October 1995
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
Rotational and vibrational relaxation of small molecules in porous silica gels Nikiel, L.; Hopkins, B.; Zerda, T. W. The Journal of Physical Chemistry, Vol. 94, Issue 19 https://doi.org/10.1021/j100382a028	journal	September 1990
The Structure of Water and the Stability of the Secondary Structure in Biological Molecules. An Infrared and Proton Magnetic Resonance Study Hartman, K. A. The Journal of Physical Chemistry, Vol. 70, Issue 1 https://doi.org/10.1021/j100873a045	journal	January 1966
A new family of mesoporous molecular sieves prepared with liquid crystal templates Beck, J. S.; Vartuli, J. C.; Roth, W. J. Journal of the American Chemical Society, Vol. 114, Issue 27, p. 10834-10843 https://doi.org/10.1021/ja00053a020	journal	December 1992
Dynamics of Proteins Encapsulated in Silica Sol−Gel Glasses Studied with IR Vibrational Echo Spectroscopy Massari, Aaron M.; Finkelstein, Ilya J.; Fayer, Michael D. Journal of the American Chemical Society, Vol. 128, Issue 12 https://doi.org/10.1021/ja058745y	journal	March 2006
Mechanisms of Acceleration and Retardation of Water Dynamics by Ions Stirnemann, Guillaume; Wernersson, Erik; Jungwirth, Pavel Journal of the American Chemical Society, Vol. 135, Issue 32 https://doi.org/10.1021/ja405201s	journal	July 2013
Nonionic Triblock and Star Diblock Copolymer and Oligomeric Surfactant Syntheses of Highly Ordered, Hydrothermally Stable, Mesoporous Silica Structures Zhao, Dongyuan; Huo, Qisheng; Feng, Jianglin Journal of the American Chemical Society, Vol. 120, Issue 24 https://doi.org/10.1021/ja974025i	journal	June 1998
Unified Molecular Picture of the Surfaces of Aqueous Acid, Base, and Salt Solutions Mucha, Martin; Frigato, Tomaso; Levering, Lori M. The Journal of Physical Chemistry B, Vol. 109, Issue 16 https://doi.org/10.1021/jp0445730	journal	April 2005
Time-Domain Calculations of the Polarized Raman Spectra, the Transient Infrared Absorption Anisotropy, and the Extent of Delocalization of the OH Stretching Mode of Liquid Water Torii, Hajime The Journal of Physical Chemistry A, Vol. 110, Issue 30 https://doi.org/10.1021/jp062033s	journal	August 2006
On the Reorientation and Hydrogen-Bond Dynamics of Alcohols Vartia, Anthony A.; Mitchell-Koch, Katie R.; Stirnemann, Guillaume The Journal of Physical Chemistry B, Vol. 115, Issue 42 https://doi.org/10.1021/jp206875k	journal	October 2011
Water Dynamics in Divalent and Monovalent Concentrated Salt Solutions Giammanco, Chiara H.; Wong, Daryl B.; Fayer, Michael D. The Journal of Physical Chemistry B, Vol. 116, Issue 46 https://doi.org/10.1021/jp3095402	journal	November 2012
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
Water DynamicsThe Effects of Ions and Nanoconfinement Park, Sungnam; Moilanen, David E.; Fayer, M. D. The Journal of Physical Chemistry B, Vol. 112, Issue 17 https://doi.org/10.1021/jp7121856	journal	May 2008
Determination of Alkali and Halide Monovalent Ion Parameters for Use in Explicitly Solvated Biomolecular Simulations Joung, In Suk; Cheatham, Thomas E. The Journal of Physical Chemistry B, Vol. 112, Issue 30 https://doi.org/10.1021/jp8001614	journal	July 2008
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 Dynamics of Water within Mesoporous Materials at Different Hydration Levels during Adsorption and Desorption Processes Huang, Xiu F.; Wang, Qiang; Liu, Xiao X. The Journal of Physical Chemistry C, Vol. 113, Issue 43 https://doi.org/10.1021/jp9051566	journal	September 2009
Raman Study of Vibrational and Rotational Relaxation of Liquid Benzene- d ₆ Confined to Nanoporous Silica Glasses Yi, J.; Jonas, J. The Journal of Physical Chemistry, Vol. 100, Issue 42 https://doi.org/10.1021/jp9613955	journal	January 1996
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
Aqueous NaCl and CsCl Solutions Confined in Crystalline Slit-Shaped Silica Nanopores of Varying Degree of Protonation Ho, Tuan A.; Argyris, D.; Cole, D. R. Langmuir, Vol. 28, Issue 2 https://doi.org/10.1021/la2036086	journal	December 2011
ATR-FTIR Observations of Water Structure in Colloidal Silica: Implications for the Hydration Force Mechanism Bailey, J. Ryan; McGuire, Molly M. Langmuir, Vol. 23, Issue 22 https://doi.org/10.1021/la701700p	journal	October 2007
Ion-Specific Effects under Confinement: The Role of Interfacial Water Argyris, Dimitrios; Cole, David R.; Striolo, Alberto ACS Nano, Vol. 4, Issue 4 https://doi.org/10.1021/nn100251g	journal	March 2010
Water properties under nano-scale confinement Knight, Andrew W.; Kalugin, Nikolai G.; Coker, Eric Scientific Reports, Vol. 9, Issue 1 https://doi.org/10.1038/s41598-019-44651-z	journal	June 2019
Effect of pore size on the liquid-phase pore diffusion of nickel nitrate Takahashi, Ryoji; Sato, Satoshi; Sodesawa, Toshiaki Physical Chemistry Chemical Physics, Vol. 4, Issue 15 https://doi.org/10.1039/b202024f	journal	June 2002
A trapped water network in nanoporous material: the role of interfaces Le Caër, S.; Pin, S.; Esnouf, S. Physical Chemistry Chemical Physics, Vol. 13, Issue 39 https://doi.org/10.1039/c1cp21980d	journal	January 2011
Ultraconfinement of aqueous electrolytic solutions within hydrophilic nanotubes Renou, Richard; Szymczyk, Anthony; Ghoufi, Aziz RSC Adv., Vol. 4, Issue 62 https://doi.org/10.1039/c4ra04604h	journal	January 2014
Interfacial reactions of Cu( ii ) adsorption and hydrolysis driven by nano-scale confinement Knight, Andrew W.; Ilani-Kashkouli, Poorandokht; Harvey, Jacob A. Environmental Science: Nano, Vol. 7, Issue 1 https://doi.org/10.1039/c9en00855a	journal	January 2020
Effects of nanoconfinement and surface charge on iron adsorption on mesoporous silica Greathouse, Jeffery A.; Duncan, Tyler J.; Ilgen, Anastasia G. Environmental Science: Nano, Vol. 8, Issue 7 https://doi.org/10.1039/d1en00066g	journal	January 2021
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
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
Molecular-dynamics simulations of methane hydrate dissociation English, Niall J.; Johnson, J. K.; Taylor, Charles E. The Journal of Chemical Physics, Vol. 123, Issue 24 https://doi.org/10.1063/1.2138697	journal	December 2005
IR and Raman spectra of liquid water: Theory and interpretation Auer, B. M.; Skinner, J. L. The Journal of Chemical Physics, Vol. 128, Issue 22 https://doi.org/10.1063/1.2925258	journal	June 2008
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 structure, dynamics, and vibrational spectroscopy in sodium bromide solutions Lin, Y. -S.; Auer, B. M.; Skinner, J. L. The Journal of Chemical Physics, Vol. 131, Issue 14 https://doi.org/10.1063/1.3242083	journal	October 2009
On the calculation of rotational anisotropy decay, as measured by ultrafast polarization-resolved vibrational pump-probe experiments Lin, Y. -S.; Pieniazek, P. A.; Yang, Mino The Journal of Chemical Physics, Vol. 132, Issue 17 https://doi.org/10.1063/1.3409561	journal	May 2010
Aqueous electrolytes confined within functionalized silica nanopores Videla, Pablo E.; Sala, Jonàs; Martí, Jordi The Journal of Chemical Physics, Vol. 135, Issue 10 https://doi.org/10.1063/1.3632050	journal	September 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
Interoscillator coupling effects on the OH stretching band of liquid water Hare, D. E.; Sorensen, C. M. The Journal of Chemical Physics, Vol. 96, Issue 1 https://doi.org/10.1063/1.462852	journal	January 1992
Particle mesh Ewald: An N ⋅log( N ) method for Ewald sums in large systems Darden, Tom; York, Darrin; Pedersen, Lee The Journal of Chemical Physics, Vol. 98, Issue 12 https://doi.org/10.1063/1.464397	journal	June 1993
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
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
Effects of pore size on water dynamics in mesoporous silica Yamada, Steven A.; Hung, Samantha T.; Thompson, Ward H. The Journal of Chemical Physics, Vol. 152, Issue 15 https://doi.org/10.1063/1.5145326	journal	April 2020
Simulations of the IR and Raman spectra of water confined in amorphous silica slit pores Senanayake, Hasini S.; Greathouse, Jeffery A.; Ilgen, Anastasia G. The Journal of Chemical Physics, Vol. 154, Issue 10 https://doi.org/10.1063/5.0040739	journal	March 2021
On the role of hydrogen-bond exchanges in the spectral diffusion of water Piskulich, Zeke A.; Laage, Damien; Thompson, Ward H. The Journal of Chemical Physics, Vol. 154, Issue 6 https://doi.org/10.1063/5.0041270	journal	February 2021
Hydrogen bonding and Raman, IR, and 2D-IR spectroscopy of dilute HOD in liquid D2O Auer, B.; Kumar, R.; Schmidt, J. R. Proceedings of the National Academy of Sciences, Vol. 104, Issue 36 https://doi.org/10.1073/pnas.0701482104	journal	June 2007
Effect of ions on the structure and dynamics of liquid water Bakker, H. J.; Kropman, M. F.; Omta, A. W. Journal of Physics: Condensed Matter, Vol. 17, Issue 45 https://doi.org/10.1088/0953-8984/17/45/004	journal	October 2005
Force fields for silicas and aluminophosphates based on ab initio calculations van Beest, B. W. H.; Kramer, G. J.; van Santen, R. A. Physical Review Letters, Vol. 64, Issue 16 https://doi.org/10.1103/physrevlett.64.1955	journal	April 1990
Ultrafast Vibrational Dephasing of Liquid Water Stenger, Jens; Madsen, Dorte; Hamm, Peter Physical Review Letters, Vol. 87, Issue 2 https://doi.org/10.1103/physrevlett.87.027401	journal	June 2001
Restricted Diffusion of Chromium Nitrate Salt Solutions into Porous Sol-Gel-Silica Monoliths Kunetz, James; Hench, Larry Journal of the American Ceramic Society, Vol. 81, Issue 4 https://doi.org/10.1111/j.1151-2916.1998.tb02422.x	journal	April 1998
A Molecular Jump Mechanism of Water Reorientation Laage, D. Science, Vol. 311, Issue 5762 https://doi.org/10.1126/science.1122154	journal	February 2006
Nanogeochemistry: Geochemical reactions and mass transfers in nanopores Wang, Yifeng; Bryan, Charles; Xu, Huifang Geology, Vol. 31, Issue 5 https://doi.org/10.1130/0091-7613(2003)031<0387:ngramt>2.0.co;2	journal	January 2003
Structure and dynamic properties of liquids confined in MCM-41 mesopores Yamaguchi, T.; Yoshida, K.; Smirnov, P. The European Physical Journal Special Topics, Vol. 141, Issue 1 https://doi.org/10.1140/epjst/e2007-00010-6	journal	February 2007
Reorientation and Allied Dynamics in Water and Aqueous Solutions Laage, Damien; Stirnemann, Guillaume; Sterpone, Fabio Annual Review of Physical Chemistry, Vol. 62, Issue 1 https://doi.org/10.1146/annurev.physchem.012809.103503	journal	May 2011
Adsorption of copper (II) on mesoporous silica: the effect of nano-scale confinement Knight, Andrew W.; Tigges, Austen B.; Ilgen, Anastasia G. Geochemical Transactions, Vol. 19, Issue 1 https://doi.org/10.1186/s12932-018-0057-4	journal	June 2018
The Nanopore Inner Sphere Enhancement Effect on Cation Adsorption: Sodium, Potassium, and Calcium Ferreira, D. R.; Schulthess, C. P. Soil Science Society of America Journal, Vol. 75, Issue 2 https://doi.org/10.2136/sssaj2010.0130nps	journal	January 2011
Calorimetric Evidence in Support of the Nanopore Inner Sphere Enhancement Theory on Cation Adsorption Ferreira, D. R.; Schulthess, C. P.; Kabengi, N. J. Soil Science Society of America Journal, Vol. 77, Issue 1 https://doi.org/10.2136/sssaj2012.0140	journal	January 2013

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Probing electrolyte–silica interactions through simulations of the infrared spectroscopy of nanoscale pores

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