Electric Field Effects on Water and Ion Structure and Diffusion at the Orthoclase (001)–Water Interface

Kerisit, Sebastien N.; Simonnin, Pauline G.; Sassi, Michel; Rosso, Kevin M.

doi:10.1021/acs.jpcc.2c07563

Electric Field Effects on Water and Ion Structure and Diffusion at the Orthoclase (001)–Water Interface

Journal Article · Tue Apr 11 00:00:00 EDT 2023 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.2c07563· OSTI ID:1972337

^[1]; ^[1]; ^[1]; ^[1]

Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

Understanding the electrochemical properties of mineral–water interfaces tends to rely upon electrical double layer (EDL) models, but these models are based on the assumption that electrostatic equilibrium is constantly maintained. In reality, interfacial reactions, ion diffusion, and their electrochemical signatures are based in nonequilibrium conditions of locally or globally imbalanced electrical fields where current EDL models have limited purview. In this work, we performed molecular dynamics (MD) simulations of the orthoclase (001) surface in contact with a 1 M NaCl aqueous solution under various electric fields, to explore the interplay between EDL structure and dynamics when perturbed by electric fields of different direction and strength, by confinement, and by different distributions of structural surface charge. The simulations showed that confinement between two opposing (001) surfaces led to the development of an induced field when the applied field was perpendicular to the surfaces and, as a result, to ionic diffusion coefficients that were independent of electric field strength. In contrast, when the applied field was parallel to the surfaces, confinement resulted in ionic diffusion coefficients that were more strongly dependent on the magnitude of the electric field than in bulk water. Differences in the density and distribution of aluminol groups on the two surfaces had a significant impact on how the interfacial structure and dynamics varied in the presence of an electric field. Notably, these differences resulted in an electro-osmotic flow with opposite directions at the two surfaces under parallel applied electric field. Overall, the MD simulations highlighted the importance of considering atomic-level structure and heterogeneities when developing models of the electrochemical properties of mineral–water interfaces.

View Accepted Manuscript (DOE)

Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Sponsoring Organization:: USDOE Laboratory Directed Research and Development (LDRD) Program

Grant/Contract Number:: AC05-76RL01830

OSTI ID:: 1972337

Report Number(s):: PNNL-SA-179398

Journal Information:: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 15 Vol. 127; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (59)

Potential-Specific Structure at the Hematite-Electrolyte Interface McBriarty, Martin E.; Stubbs, Joanne E.; Eng, Peter J. Advanced Functional Materials, Vol. 28, Issue 8 https://doi.org/10.1002/adfm.201705618	journal	December 2017
Die Berechnung optischer und elektrostatischer Gitterpotentiale Ewald, P. P. Annalen der Physik, Vol. 369, Issue 3 https://doi.org/10.1002/andp.19213690304	journal	January 1921
Spectral-induced polarization characterization of rocks from the Handuk iron mine, South Korea Shin, S. W.; Park, Samgyu; Shin, D. B. Environmental Earth Sciences, Vol. 75, Issue 9 https://doi.org/10.1007/s12665-016-5618-1	journal	May 2016
Structure of the orthoclase (001)- and (010)-water interfaces by high-resolution X-ray reflectivity Fenter, P.; Cheng, L.; Park, C. Geochimica et Cosmochimica Acta, Vol. 67, Issue 22 https://doi.org/10.1016/S0016-7037(03)00374-0	journal	November 2003
DL_POLY_2.0: A general-purpose parallel molecular dynamics simulation package Smith, W.; Forester, T. R. Journal of Molecular Graphics, Vol. 14, Issue 3, p. 136-141 https://doi.org/10.1016/S0263-7855(96)00043-4	journal	June 1996
Effects of adsorptive water on the rupture of nanoscale liquid bridges Zhang, Chao; Liu, Zhen; Dong, Yi Applied Clay Science, Vol. 146 https://doi.org/10.1016/j.clay.2017.07.002	journal	September 2017
Contact angle of soil minerals: A molecular dynamics study Zhang, Chao; Liu, Zhen; Deng, Peng Computers and Geotechnics, Vol. 75 https://doi.org/10.1016/j.compgeo.2016.01.012	journal	May 2016
Mobile ions on carbonate surfaces Kendall, Treavor A.; Martin, Scot T. Geochimica et Cosmochimica Acta, Vol. 69, Issue 13 https://doi.org/10.1016/j.gca.2005.02.010	journal	July 2005
Molecular dynamics simulations of the orthoclase (001)- and (010)-water interfaces Kerisit, Sebastien; Liu, Chongxuan; Ilton, Eugene S. Geochimica et Cosmochimica Acta, Vol. 72, Issue 6 https://doi.org/10.1016/j.gca.2007.12.014	journal	March 2008
Scale-dependent rates of uranyl surface complexation reaction in sediments Liu, Chongxuan; Shang, Jianying; Kerisit, Sebastien Geochimica et Cosmochimica Acta, Vol. 105 https://doi.org/10.1016/j.gca.2012.12.003	journal	March 2013
Detection and characterization of the disturbed rock zone in claystone with the complex resistivity method Kruschwitz, Sabine; Yaramanci, Ugur Journal of Applied Geophysics, Vol. 57, Issue 1 https://doi.org/10.1016/j.jappgeo.2004.09.003	journal	December 2004
Molecular dynamics simulations of the electrical double layer on smectite surfaces contacting concentrated mixed electrolyte (NaCl–CaCl2) solutions Bourg, Ian C.; Sposito, Garrison Journal of Colloid and Interface Science, Vol. 360, Issue 2 https://doi.org/10.1016/j.jcis.2011.04.063	journal	August 2011
Spectral induced polarization (SIP) response of mine tailings Placencia-Gómez, Edmundo; Parviainen, Annika; Slater, Lee Journal of Contaminant Hydrology, Vol. 173 https://doi.org/10.1016/j.jconhyd.2014.12.002	journal	February 2015
Understanding the Electric Double-Layer Structure, Capacitance, and Charging Dynamics Wu, Jianzhong Chemical Reviews, Vol. 122, Issue 12 https://doi.org/10.1021/acs.chemrev.2c00097	journal	May 2022
Quantifying Electric Field Enhancement of Water Dissociation Rates in Bipolar Membranes Martinez, Rodrigo J.; Farrell, James Industrial & Engineering Chemistry Research, Vol. 58, Issue 2 https://doi.org/10.1021/acs.iecr.8b04987	journal	October 2018
Electric-Field Effects on Ionic Hydration: A Molecular Dynamics Study He, Zhongjin; Cui, Haishuai; Hao, Shihua The Journal of Physical Chemistry B, Vol. 122, Issue 22 https://doi.org/10.1021/acs.jpcb.8b02773	journal	May 2018
Salt Effects on the Structure and Dynamics of Interfacial Water on Calcite Probed by Equilibrium Molecular Dynamics Simulations Ali, Azeezat; Le, Tran Thi Bao; Striolo, Alberto The Journal of Physical Chemistry C, Vol. 124, Issue 45 https://doi.org/10.1021/acs.jpcc.0c07621	journal	October 2020
Molecular Dynamics Simulations of Reverse Osmosis in Silica Nanopores Wild, Bastien; White, Claire E.; Bourg, Ian C. The Journal of Physical Chemistry C, Vol. 126, Issue 21 https://doi.org/10.1021/acs.jpcc.2c01815	journal	May 2022
Scrutinizing Electro-Osmosis and Surface Conductivity with Molecular Dynamics Siboulet, Bertrand; Hocine, Sarah; Hartkamp, Remco The Journal of Physical Chemistry C, Vol. 121, Issue 12 https://doi.org/10.1021/acs.jpcc.7b00309	journal	March 2017
Mineral- and Ion-Specific Effects at Clay–Water Interfaces: Structure, Diffusion, and Hydrodynamics Simonnin, Pauline; Marry, Virginie; Noetinger, Benoit The Journal of Physical Chemistry C, Vol. 122, Issue 32 https://doi.org/10.1021/acs.jpcc.8b04259	journal	July 2018
Zeta Potential Determination from Molecular Simulations Biriukov, Denys; Fibich, Pavel; Předota, Milan The Journal of Physical Chemistry C, Vol. 124, Issue 5 https://doi.org/10.1021/acs.jpcc.9b11371	journal	January 2020
Molecular Origins of the Zeta Potential Předota, Milan; Machesky, Michael L.; Wesolowski, David J. Langmuir, Vol. 32, Issue 40 https://doi.org/10.1021/acs.langmuir.6b02493	journal	September 2016
Structural Properties of Aqueous Solutions at the (100) and (101) Goethite Surfaces by Molecular Dynamics Simulation Criscenti, Louise J.; Ho, Tuan A.; Hart, David Langmuir, Vol. 34, Issue 48 https://doi.org/10.1021/acs.langmuir.8b02612	journal	November 2018
Molecular Dynamics Simulation of Ion Adsorption and Ligand Exchange on an Orthoclase Surface Liu, Qian; Zhang, Xuan; Jiang, Binbin ACS Omega, Vol. 6, Issue 23 https://doi.org/10.1021/acsomega.1c00826	journal	June 2021
Metal Oxide Surfaces and Their Interactions with Aqueous Solutions and Microbial Organisms Brown, Gordon E.; Henrich, Victor E.; Casey, William H. Chemical Reviews, Vol. 99, Issue 1 https://doi.org/10.1021/cr980011z	journal	January 1999
Diffusion and Adsorption of Uranyl Carbonate Species in Nanosized Mineral Fractures Kerisit, Sebastien; Liu, Chongxuan Environmental Science & Technology, Vol. 46, Issue 3 https://doi.org/10.1021/es2027696	journal	January 2012
Molecular Dynamics Simulations of Uranyl and Uranyl Carbonate Adsorption at Aluminosilicate Surfaces Kerisit, Sebastien; Liu, Chongxuan Environmental Science & Technology, Vol. 48, Issue 7 https://doi.org/10.1021/es405387c	journal	March 2014
Molecular Simulations of Water and Ion Diffusion in Nanosized Mineral Fractures Kerisit, Sebastien; Liu, Chongxuan Environmental Science & Technology, Vol. 43, Issue 3 https://doi.org/10.1021/es8016045	journal	February 2009
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
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
System-Size Dependence of Diffusion Coefficients and Viscosities from Molecular Dynamics Simulations with Periodic Boundary Conditions Yeh, In-Chul; Hummer, Gerhard The Journal of Physical Chemistry B, Vol. 108, Issue 40 https://doi.org/10.1021/jp0477147	journal	October 2004
Molecular Dynamics Simulations of Electrolyte Solutions at the (100) Goethite Surface Kerisit, Sebastien; Ilton, Eugene S.; Parker, Stephen C. The Journal of Physical Chemistry B, Vol. 110, Issue 41 https://doi.org/10.1021/jp0636569	journal	October 2006
Water-Induced Reconstruction that Affects Mobile Ions on the Surface of Calcite Kendall, Treavor A.; Martin, Scot T. The Journal of Physical Chemistry A, Vol. 111, Issue 3 https://doi.org/10.1021/jp0647129	journal	December 2006
Molecular Dynamics Simulation of the AgCl/Electrolyte Interfacial Capacity Zarzycki, Piotr; Rosso, Kevin M. The Journal of Physical Chemistry C, Vol. 114, Issue 21 https://doi.org/10.1021/jp100074h	journal	May 2010
Hydrodynamics in Clay Nanopores Boţan, Alexandru; Rotenberg, Benjamin; Marry, Virginie The Journal of Physical Chemistry C, Vol. 115, Issue 32 https://doi.org/10.1021/jp204772c	journal	July 2011
Molecular Dynamics Simulations of Water and Sodium Diffusion in Smectite Interlayer Nanopores as a Function of Pore Size and Temperature Holmboe, Michael; Bourg, Ian C. The Journal of Physical Chemistry C, Vol. 118, Issue 2 https://doi.org/10.1021/jp408884g	journal	December 2013
Structural, Dynamic, and Transport Properties of Concentrated Aqueous Sodium Chloride Solutions under an External Static Electric Field Ren, Gan; Shi, Rui; Wang, Yanting The Journal of Physical Chemistry B, Vol. 118, Issue 16 https://doi.org/10.1021/jp4118387	journal	April 2014
Molecular Dynamics of Ionic Transport and Electrokinetic Effects in Realistic Silica Channels Lorenz, Christian D.; Crozier, Paul S.; Anderson, Joshua A. The Journal of Physical Chemistry C, Vol. 112, Issue 27 https://doi.org/10.1021/jp711510k	journal	June 2008
Molecular Dynamics Study of the Electrical Double Layer at Silver Chloride−Electrolyte Interfaces Zarzycki, Piotr; Kerisit, Sebastien; Rosso, Kevin M. The Journal of Physical Chemistry C, Vol. 114, Issue 19 https://doi.org/10.1021/jp9118666	journal	April 2010
Hierarchical Multiscale Simulation of Electrokinetic Transport in Silica Nanochannels at the Point of Zero Charge Joseph, Sony; Aluru, N. R. Langmuir, Vol. 22, Issue 21 https://doi.org/10.1021/la0610147	journal	October 2006
Electrical Properties of Mineral Surfaces for Increasing Water Sorption Kendall, Treavor A.; Na, Chongzheng; Jun, Young-Shin Langmuir, Vol. 24, Issue 6 https://doi.org/10.1021/la702350p	journal	February 2008
On the Role of Stern‐ and Diffuse‐Layer Polarization Mechanisms in Porous Media Bücker, Matthias; Flores Orozco, Adrián; Undorf, Sabine Journal of Geophysical Research: Solid Earth, Vol. 124, Issue 6 https://doi.org/10.1029/2019JB017679	journal	June 2019
Fluid-driven metamorphism of the continental crust governed by nanoscale fluid flow Plümper, Oliver; Botan, Alexandru; Los, Catharina Nature Geoscience, Vol. 10, Issue 9 https://doi.org/10.1038/ngeo3009	journal	August 2017
Atomistic simulation of charged iron oxyhydroxide surfaces in contact with aqueous solution Kerisit, Sebastien; Cooke, David J.; Marmier, Arnaud Chemical Communications, Issue 24 https://doi.org/10.1039/B503899E	journal	January 2005
Ion exclusion and electrokinetic effects resulting from electro-osmotic flow of salt solutions in charged silica nanopores Haria, Neil R.; Lorenz, Christian D. Physical Chemistry Chemical Physics, Vol. 14, Issue 17 https://doi.org/10.1039/c2cp00013j	journal	January 2012
Ion-specific adsorption and electroosmosis in charged amorphous porous silica Hartkamp, Remco; Siboulet, Bertrand; Dufrêche, Jean-François Physical Chemistry Chemical Physics, Vol. 17, Issue 38 https://doi.org/10.1039/c5cp03818a	journal	January 2015
Formation and migration of H₃O⁺ and OH⁻ ions at the water/silica and water/vapor interfaces under the influence of a static electric field: a molecular dynamics study Lentz, Jesse; Garofalini, Stephen H. Physical Chemistry Chemical Physics, Vol. 22, Issue 39 https://doi.org/10.1039/d0cp03656k	journal	January 2020
How the hydroxylation state of the (110)-rutile TiO ₂ surface governs its electric double layer properties Groh, Sebastien; Saßnick, Holger; Ruiz, Victor G. Physical Chemistry Chemical Physics, Vol. 23, Issue 27 https://doi.org/10.1039/d1cp02043a	journal	January 2021
A unified formulation of the constant temperature molecular dynamics methods Nosé, Shuichi The Journal of Chemical Physics, Vol. 81, Issue 1 https://doi.org/10.1063/1.447334	journal	July 1984
Solvation structure and transport properties of alkali cations in dimethyl sulfoxide under exogenous static electric fields Kerisit, Sebastien; Vijayakumar, M.; Han, Kee Sung The Journal of Chemical Physics, Vol. 142, Issue 22 https://doi.org/10.1063/1.4921982	journal	June 2015
The importance of specifically adsorbed ions for electrokinetic phenomena: Bridging the gap between experiments and MD simulations Döpke, Max F.; Hartkamp, Remco The Journal of Chemical Physics, Vol. 154, Issue 9 https://doi.org/10.1063/5.0038161	journal	March 2021
Hoover NPT dynamics for systems varying in shape and size Melchionna, Simone; Ciccotti, Giovanni; Lee Holian, Brad Molecular Physics, Vol. 78, Issue 3 https://doi.org/10.1080/00268979300100371	journal	February 1993
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
Surface Protolysis and Its Kinetics Impact the Electrical Double Layer Döpke, Max F.; Westerbaan van der Meij, Fenna; Coasne, Benoit Physical Review Letters, Vol. 128, Issue 5 https://doi.org/10.1103/PhysRevLett.128.056001	journal	February 2022
Deep massive sulphide exploration using 2D and 3D geoelectrical and induced polarization data in Skellefte mining district, northern Sweden Tavakoli, Saman; Bauer, Tobias E.; Rasmussen, Thorkild M. Geophysical Prospecting, Vol. 64, Issue 6 https://doi.org/10.1111/1365-2478.12363	journal	March 2016
Spectral induced polarization of partially saturated clay-rocks: a mechanistic approach Jougnot, D.; Ghorbani, A.; Revil, A. Geophysical Journal International, Vol. 180, Issue 1 https://doi.org/10.1111/j.1365-246X.2009.04426.x	journal	January 2010
Low-Temperature Crystal Structures of Orthoclase and Sanidine Kimata, Mitsuyoshi; Saito, Shizuo; Shimizu, Masahiro Neues Jahrbuch für Mineralogie - Abhandlungen, Vol. 171, Issue 2 https://doi.org/10.1127/njma/171/1996/199	journal	December 1996
Mineralogical and textural controls on spectral induced polarization signatures of the Canadian Malartic gold deposit: Applications to mineral exploration Bérubé, Charles L.; Olivo, Gema R.; Chouteau, Michel GEOPHYSICS, Vol. 84, Issue 2 https://doi.org/10.1190/GEO2018-0404.1	journal	March 2019
An overview of the spectral induced polarization method for near-surface applications Kemna, Andreas; Binley, Andrew; Cassiani, Giorgio Near Surface Geophysics, Vol. 10, Issue 6 https://doi.org/10.3997/1873-0604.2012027	journal	December 2012

Similar Records

Molecular dynamics simulations of the orthoclase (001)- and (010)-water interfaces

Journal Article · Sat Mar 15 00:00:00 EDT 2008 · Geochimica et Cosmochimica Acta, 72(6):1481-1497 · OSTI ID:927967

Quantifying the Impact of Electric Fields on the Local Structure and Migration of Potassium Ions at the Orthoclase (001) Surface

Journal Article · Sun Aug 06 20:00:00 EDT 2023 · Journal of Physical Chemistry. C · OSTI ID:2203182

Structure and Dynamics of Aqueous Electrolytes at Quartz (001) and (101) Surfaces

Journal Article · Sun Apr 14 20:00:00 EDT 2024 · Journal of Physical Chemistry. C · OSTI ID:2370122

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Diffusion
Electric fields
Interfaces
Ions
Transport properties

Electric Field Effects on Water and Ion Structure and Diffusion at the Orthoclase (001)–Water Interface

Citation Formats

References (59)

Similar Records

Related Subjects