Silica Surface States and their Wetting Characteristics
Abstract
The wetting characteristics of silica (SiO2) surfaces can be described by molecular dynamics (MD) and ab initio simulations, including comparison of silica surfaces (talc (001), siloxanated quartz, tridymite (001) and quartz (001)), some of which have not been considered previously in the literature. Classic MD and ab initio simulation methods have been used to determine the contact angle, interfacial water structure, hydroxylation reaction and hydration energy, the results of which are compared with experimental results reported in the literature. Additionally, wetting of silica surfaces depends on surface polarity and extent of hydroxylation. The non-polar siloxane surfaces are characterized by a contact angle of about 80°, an MD ‘water exclusion zone’ of about 3 Å, a relaxed interfacial water orientation, inertness to hydroxylation and minimal hydration energy. The polar silica surfaces can be wetted by water and have a more ordered interfacial water structure. Silanol groups form at the polar silica surface during hydroxylation reactions, and the calculated hydration energy of -1·2 and -1·6 eV matches the experimental heat of immersion measurements reported in the literature, which correspond to hydrogen (H) bonding with interfacial water. In conclusion, fundamental understanding of silica surfaces is important for understanding flotation phenomena and fluid flowmore »
- Authors:
-
- Univ. of Utah, Salt Lake City, UT (United States)
- Louisiana Tech Univ., Ruston, LA (United States)
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
- Publication Date:
- Research Org.:
- Energy Frontier Research Centers (EFRC) (United States). Multi-Scale Fluid-Solid Interactions in Architected and Natural Materials (MUSE); Univ. of Utah, Salt Lake City, UT (United States). Multi-Scale Fluid-Solid Interactions in Architected and Natural Materials (MUSE)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1595107
- Grant/Contract Number:
- SC0019285
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Surface Innovations
- Additional Journal Information:
- Journal Volume: 8; Journal Issue: 3; Journal ID: ISSN 2050-6252
- Publisher:
- ICE Publishing
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE; Silica; Polarity; Wetting; Contact Angle; Molecular Dynamics Simulation; Interfacial Water Structure; Ab-initio Simulation; Hydroxylation; Hydration Energy
Citation Formats
Jin, Jiaqi, Wang, Xuming, Wick, Collin D., Dang, Liem X., and Miller, Jan D. Silica Surface States and their Wetting Characteristics. United States: N. p., 2019.
Web. doi:10.1680/jsuin.19.00053.
Jin, Jiaqi, Wang, Xuming, Wick, Collin D., Dang, Liem X., & Miller, Jan D. Silica Surface States and their Wetting Characteristics. United States. https://doi.org/10.1680/jsuin.19.00053
Jin, Jiaqi, Wang, Xuming, Wick, Collin D., Dang, Liem X., and Miller, Jan D. Wed .
"Silica Surface States and their Wetting Characteristics". United States. https://doi.org/10.1680/jsuin.19.00053. https://www.osti.gov/servlets/purl/1595107.
@article{osti_1595107,
title = {Silica Surface States and their Wetting Characteristics},
author = {Jin, Jiaqi and Wang, Xuming and Wick, Collin D. and Dang, Liem X. and Miller, Jan D.},
abstractNote = {The wetting characteristics of silica (SiO2) surfaces can be described by molecular dynamics (MD) and ab initio simulations, including comparison of silica surfaces (talc (001), siloxanated quartz, tridymite (001) and quartz (001)), some of which have not been considered previously in the literature. Classic MD and ab initio simulation methods have been used to determine the contact angle, interfacial water structure, hydroxylation reaction and hydration energy, the results of which are compared with experimental results reported in the literature. Additionally, wetting of silica surfaces depends on surface polarity and extent of hydroxylation. The non-polar siloxane surfaces are characterized by a contact angle of about 80°, an MD ‘water exclusion zone’ of about 3 Å, a relaxed interfacial water orientation, inertness to hydroxylation and minimal hydration energy. The polar silica surfaces can be wetted by water and have a more ordered interfacial water structure. Silanol groups form at the polar silica surface during hydroxylation reactions, and the calculated hydration energy of -1·2 and -1·6 eV matches the experimental heat of immersion measurements reported in the literature, which correspond to hydrogen (H) bonding with interfacial water. In conclusion, fundamental understanding of silica surfaces is important for understanding flotation phenomena and fluid flow in silica nanopores.},
doi = {10.1680/jsuin.19.00053},
journal = {Surface Innovations},
number = 3,
volume = 8,
place = {United States},
year = {Wed Nov 13 00:00:00 EST 2019},
month = {Wed Nov 13 00:00:00 EST 2019}
}
Web of Science
Works referenced in this record:
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
Molecular Models of Hydroxide, Oxyhydroxide, and Clay Phases and the Development of a General Force Field
journal, January 2004
- Cygan, Randall T.; Liang, Jian-Jie; Kalinichev, Andrey G.
- The Journal of Physical Chemistry B, Vol. 108, Issue 4
The amorphous silica–liquid water interface studied by ab initio molecular dynamics (AIMD): local organization in global disorder
journal, May 2014
- Cimas, Álvaro; Tielens, Frederik; Sulpizi, Marialore
- Journal of Physics: Condensed Matter, Vol. 26, Issue 24
The oxide-water interface—Interrelation of the zero point of charge and the heat of immersion
journal, April 1965
- Healy, Thomas W.; Fuerstenau, Douglas W.
- Journal of Colloid Science, Vol. 20, Issue 4
Quantification of Water and Silanol Species on Various Silicas by Coupling IR Spectroscopy and in-Situ Thermogravimetry
journal, May 2009
- Gallas, Jean-Paul; Goupil, Jean-Michel; Vimont, Alexandre
- Langmuir, Vol. 25, Issue 10
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
Solvent Structure, Dynamics, and Ion Mobility in Aqueous Solutions at 25 °C
journal, May 1998
- Koneshan, S.; Rasaiah, Jayendran C.; Lynden-Bell, R. M.
- The Journal of Physical Chemistry B, Vol. 102, Issue 21
Ab-initio simulations of materials using VASP: Density-functional theory and beyond
journal, October 2008
- Hafner, Jürgen
- Journal of Computational Chemistry, Vol. 29, Issue 13
Molecular dynamics simulations of aqueous NaCl and KCl solutions: Effects of ion concentration on the single-particle, pair, and collective dynamical properties of ions and water molecules
journal, August 2001
- Chowdhuri, Snehasis; Chandra, Amalendu
- The Journal of Chemical Physics, Vol. 115, Issue 8
Effect of surface oxidation on interfacial water structure at a pyrite (100) surface as studied by molecular dynamics simulation
journal, June 2015
- Jin, Jiaqi; Miller, Jan D.; Dang, Liem X.
- International Journal of Mineral Processing, Vol. 139
The hydrophobic surface state of talc as influenced by aluminum substitution in the tetrahedral layer
journal, February 2019
- Atluri, Venkata; Jin, Jiaqi; Shrimali, Kaustubh
- Journal of Colloid and Interface Science, Vol. 536
Hydrophilic and hydrophobic sites on dehydrated crystalline and amorphous silicas
journal, January 1991
- Bolis, Vera; Fubini, Bice; Marchese, Leonardo
- Journal of the Chemical Society, Faraday Transactions, Vol. 87, Issue 3
The Spatial Structure in Liquid Water
journal, August 1994
- Kusalik, P. G.; Svishchev, I. M.
- Science, Vol. 265, Issue 5176
Topology of the pyroxenes as a function of temperature, pressure, and composition as determined from the procrystal electron density
journal, April 2003
- Downs, Robert T.
- American Mineralogist, Vol. 88, Issue 4
A grid-based Bader analysis algorithm without lattice bias
journal, January 2009
- Tang, W.; Sanville, E.; Henkelman, G.
- Journal of Physics: Condensed Matter, Vol. 21, Issue 8
The Silica–Water Interface: How the Silanols Determine the Surface Acidity and Modulate the Water Properties
journal, February 2012
- Sulpizi, Marialore; Gaigeot, Marie-Pierre; Sprik, Michiel
- Journal of Chemical Theory and Computation, Vol. 8, Issue 3
The surface chemistry of amorphous silica. Zhuravlev model
journal, November 2000
- Zhuravlev, L. T.
- Colloids and Surfaces A: Physicochemical and Engineering Aspects, Vol. 173, Issue 1-3
A molecular dynamics simulation study of water structure and adsorption states at talc surfaces
journal, October 2007
- Du, Hao; Miller, J. D.
- International Journal of Mineral Processing, Vol. 84, Issue 1-4
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999
- Kresse, G.; Joubert, D.
- Physical Review B, Vol. 59, Issue 3, p. 1758-1775
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 49, Issue 20, p. 14251-14269
A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions
journal, May 2000
- Mahoney, Michael W.; Jorgensen, William L.
- The Journal of Chemical Physics, Vol. 112, Issue 20
Sum-Frequency Vibrational Spectroscopy on Water Interfaces: Polar Orientation of Water Molecules at Interfaces
journal, April 2006
- Shen, Yuen Ron; Ostroverkhov, Victor
- Chemical Reviews, Vol. 106, Issue 4
Water–silica surface interactions: A combined quantum-classical molecular dynamic study of energetics and reaction pathways
journal, October 2003
- Du, Mao-Hua; Kolchin, Andrew; Cheng, Hai-Ping
- The Journal of Chemical Physics, Vol. 119, Issue 13
Effect of Environment on Hydrogen Bond Dynamics in Liquid Water
journal, February 1996
- Luzar, Alenka; Chandler, David
- Physical Review Letters, Vol. 76, Issue 6
Physics and applications of superhydrophobic and superhydrophilic surfaces and coatings
journal, December 2014
- Drelich, Jaroslaw; Marmur, Abraham
- Surface Innovations, Vol. 2, Issue 4
Hydrophobicity effects in the condensation of water films on quartz
journal, December 1990
- Gee, Michelle L.; Healy, Thomas W.; White, Lee R.
- Journal of Colloid and Interface Science, Vol. 140, Issue 2
Molecular dynamics simulation and analysis of interfacial water at selected sulfide mineral surfaces under anaerobic conditions
journal, April 2014
- Jin, Jiaqi; Miller, Jan D.; Dang, Liem X.
- International Journal of Mineral Processing, Vol. 128
Interfacial Water Structure and Surface Charge of Selected Alkali Chloride Salt Crystals in Saturated Solutions: A Molecular Dynamics Modeling Study
journal, July 2007
- Du, Hao; Miller, Jan D.
- The Journal of Physical Chemistry C, Vol. 111, Issue 27
Spatial characterization of heterogeneous nanopore surfaces from XCT scans of Niobrara shale
journal, July 2019
- Lin, Chen-Luh; Miller, Jan D.
- Colloids and Surfaces A: Physicochemical and Engineering Aspects, Vol. 572
Vibrational spectra of water molecules at quartz/water interfaces
journal, January 1994
- Du, Quan; Freysz, Eric; Shen, Y. Ron
- Physical Review Letters, Vol. 72, Issue 2
System-Dependent Dispersion Coefficients for the DFT-D3 Treatment of Adsorption Processes on Ionic Surfaces
journal, October 2011
- Ehrlich, Stephan; Moellmann, Jonas; Reckien, Werner
- ChemPhysChem, Vol. 12, Issue 17
Robust mesoporous silica compacts: multi-scale characterization of microstructural changes related to physical–mechanical properties
journal, February 2016
- Maheshwari, Harsh; Roehling, John D.; Turner, Bryce A.
- Journal of Materials Science, Vol. 51, Issue 9
The surface state of hematite and its wetting characteristics
journal, September 2016
- Shrimali, Kaustubh; Jin, Jiaqi; Hassas, Behzad Vaziri
- Journal of Colloid and Interface Science, Vol. 477
Interfacial water structure and the wetting of mineral surfaces
journal, November 2016
- Miller, Jan D.; Wang, Xuming; Jin, Jiaqi
- International Journal of Mineral Processing, Vol. 156
Sum-Frequency Vibrational Spectroscopy on Water Interfaces: Polar Orientation of Water Molecules at Interfaces
journal, June 2006
- Shen, Yuen Ron; Ostroverkhov, Victor
- ChemInform, Vol. 37, Issue 25
Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets
journal, May 2021
- Chen, Ruyi; Cui, Qirui; Liao, Liyang
- Nature Communications, Vol. 12, Issue 1
Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect
journal, February 2020
- Tatemizo, Nobuyuki; Imada, Saki; Okahara, Kizuna
- Scientific Reports, Vol. 10, Issue 1