Computer simulations of quartz (101)-water interface over a range of pH values

Journal of Physical Chemistry C

Volumn 119, Issue 17, 2015, Pages 9274-9286

  Kroutil, O ^a   Chval, Z ^a   Skelton, A A ^b   Predota M ^a  

^a UNIVERSITY OF SOUTH BOHEMIA   (Czech Republic)

^b UNIVERSITY OF KWAZULU NATAL   (South Africa)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; PH; QUANTUM THEORY; QUARTZ; SURFACE CHARGE;

AB INITIO CALCULATIONS; CLASSICAL MOLECULAR DYNAMICS; INTERFACIAL WATER; NATURAL BOND ORBITAL; NEGATIVE SURFACE CHARGES; POINT OF ZERO CHARGE; QUANTUM-MECHANICAL CALCULATION; TRIPLE LAYER MODELS;

MOLECULAR DYNAMICS;

EID: 84928781951     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/acs.jpcc.5b00096     Document Type: Article

References (75)

1. J. Phys. Chem. B 2004, 108, 1255
2. Legrand, A. P. The Surface Properties of Silicas; Wiley: Chichester, 1999.
3. Zhuravlev, L. T. The Surface Chemistry of Amorphous Silica. Zhuravlev Model Colloids Surf., A 2000, 173 (1-3) 1-38
4. White, A. F.; Blum, A. E.; Schulz, M. S.; Vivit, D. V.; Stonestrom, D. A.; Larsen, M.; Murphy, S. F.; Eberl, D. Chemical Weathering in a Tropical Watershed, Luquillo Mountains, Puerto Rico: I. Long-Term Versus Short-Term Weathering Fluxes Geochim. Cosmochim. Acta 1998, 62 (2) 209-226
5. Yang, X.-S. A Unified Approach to Mechanical Compaction, Pressure Solution, Mineral Reactions and the Temperature Distribution in Hydrocarbon Basins Tectonophysics 2001, 330 (1-2) 141-151
6. Newton, R. C.; Manning, C. E. Thermodynamics of SiO2-H2O Fluid near the Upper Critical End Point from Quartz Solubility Measurements at 10 Kbar Earth Planet. Sci. Lett. 2008, 274 (1-2) 241-249
7. Koretsky, C. M.; Sverjensky, D. A.; Salisbury, J. W.; D'Aria, D. M. Detection of Surface Hydroxyl Species on Quartz, Γ-Alumina, and Feldspars Using Diffuse Reflectance Infrared Spectroscopy Geochim. Cosmochim. Acta 1997, 61 (11) 2193-2210
8. Schulz, M. S.; White, A. F. Chemical Weathering in a Tropical Watershed, Luquillo Mountains, Puerto Rico III: Quartz Dissolution Rates Geochim. Cosmochim. Acta 1999, 63 (3-4) 337-350
9. Tamerler, C.; Kacar, T.; Sahin, D.; Fong, H.; Sarikaya, M. Genetically Engineered Polypeptides for Inorganics: A Utility in Biological Materials Science and Engineering Mater. Sci. Eng., C 2007, 27 (3) 558-564
10. Sano, K.-I.; Sasaki, H.; Shiba, K. Specificity and Biomineralization Activities of Ti-Binding Peptide-1 (TBP-1) Langmuir 2005, 21 (7) 3090-3095
11. Papakonstantinou, P.; Vainos, N..; Fotakis, C. Microfabrication by UV Femtosecond Laser Ablation of Pt, Cr and Indium Oxide Thin Films Appl. Surf. Sci. 1999, 151 (3-4) 159-170
12. Pinto, E. M.; Gouveia-Caridade, C.; Soares, D. M.; Brett, C. M. A. Electrochemical and Surface Characterisation of Carbon-Film-Coated Piezoelectric Quartz Crystals Appl. Surf. Sci. 2009, 255 (18) 8084-8090
13. Skelton, A. A.; Liang, T.; Walsh, T. R. Interplay of Sequence, Conformation, and Binding at the Peptide-Titania Interface as Mediated by Water ACS Appl. Mater. Interfaces 2009, 1 (7) 1482-1491
14. Wu, C.; Skelton, A. A.; Chen, M.; Vlcek, L.; Cummings, P. T. Modeling the Interaction between Integrin-Binding Peptide (RGD) and Rutile Surface: The Effect of Cation Mediation on Asp Adsorption Langmuir 2012, 28 (5) 2799-2811
15. Wu, C.; Skelton, A. A.; Chen, M.; Vlcek, L.; Cummings, P. T. Modeling the Interaction between Integrin-Binding Peptide (RGD) and Rutile Surface: The Effect of Na+ on Peptide Adsorption J. Phys. Chem. C 2011, 115 (45) 22375-22386
16. Sassolas, A.; Leca-Bouvier, B. D.; Blum, L. J. DNA Biosensors and Microarrays Chem. Rev. (Washington, DC, U.S.) 2008, 108 (1) 109-139
17. Sobek, J.; Bartscherer, K.; Jacob, A.; Hoheisel, J. D.; Angenendt, P. Microarray Technology as a Universal Tool for High-Throughput Analysis of Biological Systems Comb. Chem. High Throughput Screening 2006, 9 (5) 365-380
18. Buttry, D. A.; Ward, M. D. Measurement of Interfacial Processes at Electrode Surfaces with the Electrochemical Quartz Crystal Microbalance Chem. Rev. (Washington, DC, U.S.) 1992, 92 (6) 1355-1379
19. Nawrocki, J. The Silanol Group and Its Role in Liquid Chromatography J. Chromatogr., A 1997, 779 (1-2) 29-71
20. Ho, C.; Qiao, R.; Heng, J. B.; Chatterjee, A.; Timp, R. J.; Aluru, N. R.; Timp, G. Electrolytic Transport through a Synthetic Nanometer-Diameter Pore Proc. Natl. Acad. Sci. U.S.A. 2005, 102 (30) 10445-10450
21. Plekan, O.; Feyer, V.; Šutara, F.; Skála, T.; Švec, M.; Cháb, V.; Matolín, V.; Prince, K. C. The Adsorption of Adenine on Mineral Surfaces: Iron Pyrite and Silicon Dioxide Surf. Sci. 2007, 601 (9) 1973-1980
22. Murashov, V. V.; Leszczynski, J. Adsorption of the Phosphate Groups on Silica Hydroxyls: An Ab Initio Study J. Phys. Chem. A 1999, 103 (9) 1228-1238
23. Iler, R. K. The Chemistry of Silica: Solubility, Polymerization, Colloid and Surface Properties, and Biochemistry; Wiley: New York, 1979.
24. Fuerstenau, D. W.; Pradip Zeta Potentials in the Flotation of Oxide and Silicate Minerals Adv. Colloid Interface Sci. 2005, 114-115 (0) 9-26
25. Ridley, M. K. Personal communication.
26. Lyklema, J.; Fokkink, L. G. J.; de Keizer, A. Interfacial Electrochemistry of Oxides: Recognition of Common Principles. In Interfaces in Condensed Systems; Findenegg, G. H., Ed.; Progress in Colloid & Polymer Science; Steinkopff: Damstadt, Germany, 1990; Vol. 83, pp 46-51.
27. Sahai, N. Is Silica Really an Anomalous Oxide? Surface Acidity and Aqueous Hydrolysis Revisited Environ. Sci. Technol. 2002, 36 (3) 445-452
28. Bickmore, B. R.; Wheeler, J. C.; Bates, B.; Nagy, K. L.; Eggett, D. L. Reaction Pathways for Quartz Dissolution Determined by Statistical and Graphical Analysis of Macroscopic Experimental Data Geochim. Cosmochim. Acta 2008, 72 (18) 4521-4536
29. Dove, P. M.; Elston, S. F. Dissolution Kinetics of Quartz in Sodium Chloride Solutions: Analysis of Existing Data and a Rate Model for 25°C Geochim. Cosmochim. Acta 1992, 56 (12) 4147-4156
30. Dove, P. M. The Dissolution Kinetics of Quartz in Aqueous Mixed Cation Solutions Geochim. Cosmochim. Acta 1999, 63 (22) 3715-3727
31. Lopes, P. E. M.; Murashov, V.; Tazi, M.; Demchuk, E.; MacKerell, A. D. Development of an Empirical Force Field for Silica. Application to the Quartz-Water Interface J. Phys. Chem. B 2006, 110 (6) 2782-2792
32. Shan, T.-R.; Devine, B. D.; Hawkins, J. M.; Asthagiri, A.; Phillpot, S. R.; Sinnott, S. B. Second-Generation Charge-Optimized Many-Body Potential for Si/SiO2 and Amorphous Silica Phys. Rev. B: Condens. Matter Mater. Phys. 2010, 82 (23) 235302
33. Cygan, R. T.; Liang, J.-J.; Kalinichev, A. G. Molecular Models of Hydroxide, Oxyhydroxide, and Clay Phases and the Development of a General Force Field J. Phys. Chem. B 2004, 108 (4) 1255-1266
34. Hassanali, A. A.; Singer, S. J. Model for the Water-Amorphous Silica Interface: The Undissociated Surface J. Phys. Chem. B 2007, 111 (38) 11181-11193
35. Cole, D. J.; Payne, M. C.; Csányi, G.; Mark Spearing, S.; Colombi Ciacchi, L. Development of a Classical Force Field for the Oxidized Si Surface: Application to Hydrophilic Wafer Bonding J. Chem. Phys. 2007, 127 (20) 204704-204704-12
36. Cruz-Chu, E. R.; Aksimentiev, A.; Schulten, K. Water-Silica Force Field for Simulating Nanodevices J. Phys. Chem. B 2006, 110 (43) 21497-21508
37. Kramer, G. J.; Farragher, N. P.; van Beest, B. W. H.; van Santen, R. A. Interatomic Force Fields for Silicas, Aluminophosphates, and Zeolites: Derivation Based on Ab Initio Calculations Phys. Rev. B: Condens. Matter Mater. Phys. 1991, 43 (6) 5068-5080
38. Vashishta, P.; Kalia, R. K.; Rino, J. P.; Ebbsjö, I. Interaction Potential for SiO2: A Molecular-Dynamics Study of Structural Correlations Phys. Rev. B: Condens. Matter Mater. Phys. 1990, 41 (17) 12197-12209
39. Hassanali, A. A.; Zhang, H.; Knight, C.; Shin, Y. K.; Singer, S. J. The Dissociated Amorphous Silica Surface: Model Development and Evaluation J. Chem. Theory Comput. 2010, 6 (11) 3456-3471
40. Butenuth, A.; Moras, G.; Schneider, J.; Koleini, M.; Köppen, S.; Meißner, R.; Wright, L. B.; Walsh, T. R.; Ciacchi, L. C. Ab Initio Derived Force-Field Parameters for Molecular Dynamics Simulations of Deprotonated Amorphous-SiO2/water Interfaces Phys. Status Solidi B 2012, 249 (2) 292-305
41. Emami, F. S.; Puddu, V.; Berry, R. J.; Varshney, V.; Patwardhan, S. V.; Perry, C. C.; Heinz, H. Force Field and a Surface Model Database for Silica to Simulate Interfacial Properties in Atomic Resolution Chem. Mater. 2014, 26 (8) 2647-2658
42. Heinz, H.; Lin, T.-J.; Mishra, R. K.; Emami, F. S. Thermodynamically Consistent Force Fields for the Assembly of Inorganic, Organic, and Biological Nanostructures: The INTERFACE Force Field Langmuir 2013, 29 (6) 1754-1765
43. Haria, N. R.; Lorenz, C. D. Ion Exclusion and Electrokinetic Effects Resulting from Electro-Osmotic Flow of Salt Solutions in Charged Silica Nanopores Phys. Chem. Chem. Phys. 2012, 14 (17) 5935-5944
44. Zhang, H.; Hassanali, A. A.; Shin, Y. K.; Knight, C.; Singer, S. J. The Water-Amorphous Silica Interface: Analysis of the Stern Layer and Surface Conduction J. Chem. Phys. 2011, 134 (2) 024705
45. Joseph, S.; Aluru, N. R. Hierarchical Multiscale Simulation of Electrokinetic Transport in Silica Nanochannels at the Point of Zero Charge Langmuir 2006, 22 (21) 9041-9051
46. Skelton, A. A.; Fenter, P.; Kubicki, J. D.; Wesolowski, D. J.; Cummings, P. T. Simulations of the Quartz(101¯1)/Water Interface: A Comparison of Classical Force Fields, Ab Initio Molecular Dynamics, and X-Ray Reflectivity Experiments J. Phys. Chem. C 2011, 115 (5) 2076-2088
47. Skelton, A. A.; Wesolowski, D. J.; Cummings, P. T. Investigating the Quartz (101¯0)/Water Interface Using Classical and Ab Initio Molecular Dynamics Langmuir 2011, 27 (4) 8700-8709
48. Wander, M. C. F.; Clark, A. E. Structural and Dielectric Properties of Quartz-Water Interfaces J. Phys. Chem. C 2008, 112 (50) 19986-19994
49. Bourg, I. C.; Steefel, C. I. Molecular Dynamics Simulations of Water Structure and Diffusion in Silica Nanopores J. Phys. Chem. C 2012, 116 (21) 11556-11564
50. Vlcek, L.; Zhang, Z.; Machesky, M. L.; Fenter, P.; Rosenqvist, J.; Wesolowski, D. J.; Anovitz, L. M.; Predota, M.; Cummings, P. T. Electric Double Layer at Metal Oxide Surfaces: Static Properties of the Cassiterite-Water Interface Langmuir 2007, 23 (9) 4925-4937
51. Předota, M.; Bandura, A. V.; Cummings, P. T.; Kubicki, J. D.; Wesolowski, D. J.; Chialvo, A. A.; Machesky, M. L. Electric Double Layer at the Rutile (110) Surface. 1. Structure of Surfaces and Interfacial Water from Molecular Dynamics by Use of Ab Initio Potentials J. Phys. Chem. B 2004, 108 (32) 12049-12060
52. Předota, M.; Zhang, Z.; Fenter, P.; Wesolowski, D. J.; Cummings, P. T. Electric Double Layer at the Rutile (110) Surface. 2. Adsorption of Ions from Molecular Dynamics and X-Ray Experiments J. Phys. Chem. B 2004, 108 (32) 12061-12072
53. Zhang, Z.; Fenter, P.; Cheng, L.; Sturchio, N. C.; Bedzyk, M. J.; Předota, M.; Bandura, A.; Kubicki, J. D.; Lvov, S. N.; Cummings, P. T. Ion Adsorption at the Rutile-Water Interface: Linking Molecular and Macroscopic Properties Langmuir 2004, 20 (12) 4954-4969
54. Skelton, A. A.; Walsh, T. R. Interaction of Liquid Water with the Rutile TiO2 (110) Surface Mol. Simul. 2007, 33 (4-5) 379-389
55. Fenter, P.; Lee, S. S.; Skelton, A. A.; Cummings, P. T. Direct and Quantitative Comparison of Pixelated Density Profiles with High-Resolution X-Ray Reflectivity Data J. Synchrotron Radiat. 2010, 18 (2) 257-265
56. Bandura, A. V.; Kubicki, J. D.; Sofo, J. O. Comparisons of Multilayer H2O Adsorption onto the (110) Surfaces of α-TiO2 and SnO2 as Calculated with Density Functional Theory J. Phys. Chem. B 2008, 112 (37) 11616-11624
57. Humphrey, W.; Dalke, A.; Schulten, K. VMD: Visual Molecular Dynamics. J. Mol. Graph ics 1996, 14 (1), 33-38, 27-28.
58. Kubicki, J. D. Personal communication.
59. Kubicki, J. D.; Sofo, J. O.; Skelton, A. A.; Bandura, A. V. A New Hypothesis for the Dissolution Mechanism of Silicates J. Phys. Chem. C 2012, 116 (33) 17479-17491
60. Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. The Missing Term in Effective Pair Potentials J. Phys. Chem. 1987, 91 (24) 6269-6271
61. Joung, I. S.; Cheatham, T. E. Determination of Alkali and Halide Monovalent Ion Parameters for Use in Explicitly Solvated Biomolecular Simulations J. Phys. Chem. B 2008, 112 (30) 9020-9041
62. Palmer, B. J.; Pfund, D. M.; Fulton, J. L. Direct Modeling of EXAFS Spectra from Molecular Dynamics Simulations J. Phys. Chem. 1996, 100 (32) 13393-13398
63. Hess, B.; Kutzner, C.; van der Spoel, D.; Lindahl, E. GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation J. Chem. Theory Comput. 2008, 4 (3) 435-447
64. Yeh, I.-C.; Berkowitz, M. L. Ewald Summation for Systems with Slab Geometry J. Chem. Phys. 1999, 111 (7) 3155-3162
65. Bellucci, F.; Lee, S. S.; Kubicki, J. D.; Bandura, A.; Zhang, Z.; Wesolowski, D. J.; Fenter, P. Rb+ Adsorption at the Quartz(101)-Aqueous Interface: Comparison of Resonant Anomalous X-Ray Reflectivity with Ab Initio Calculations J. Phys. Chem. C 2015, 119 (9) 4778-4788
66. Schlegel, M. L.; Nagy, K. L.; Fenter, P.; Sturchio, N. C. Structures of Quartz (100)- and (101)-Water Interfaces Determined by X-Ray Reflectivity and Atomic Force Microscopy of Natural Growth Surfaces Geochim. Cosmochim. Acta 2002, 66 (17) 3037-3054
67. Předota, M.; Machesky, M. L.; Wesolowski, D. J.; Cummings, P. T. Electric Double Layer at the Rutile (110) Surface. 4. Effect of Temperature and pH on the Adsorption and Dynamics of Ions J. Phys. Chem. C 2013, 117 (44) 22852-22866
68. Hiemstra, T.; Van Riemsdijk, W. H. A Surface Structural Approach to Ion Adsorption: The Charge Distribution (CD) Model J. Colloid Interface Sci. 1996, 179 (2) 488-508
69. Smit, W. Surface Complexation Constants of the Site Binding Model J. Colloid Interface Sci. 1986, 113 (1) 288-291
70. Sverjensky, D. A. Prediction of Surface Charge on Oxides in Salt Solutions: Revisions for 1:1 (M+L-) Electrolytes Geochim. Cosmochim. Acta 2005, 69 (2) 225-257
71. Sahai, N.; Sverjensky, D. A. Evaluation of Internally Consistent Parameters for the Triple-Layer Model by the Systematic Analysis of Oxide Surface Titration Data Geochim. Cosmochim. Acta 1997, 61 (14) 2801-2826
72. Sverjensky, D. A. Interpretation and Prediction of Triple-Layer Model Capacitances and the Structure of the Oxide-Electrolyte-Water Interface Geochim. Cosmochim. Acta 2001, 65 (21) 3643-3655
73. Shchukarev, A. Electrical Double Layer at the Mineral-Aqueous Solution Interface as Probed by XPS with Fast-Frozen Samples J. Electron Spectrosc. Relat. Phenom. 2010, 176 (1-3) 13-17
74. Shchukarev, A.; Rosenqvist, J.; Sjöberg, S. XPS Study of the Silica-Water Interface J. Electron Spectrosc. Relat. Phenom. 2004, 137-140, 171-176
75. Dewan, S.; Carnevale, V.; Bankura, A.; Eftekhari-Bafrooei, A.; Fiorin, G.; Klein, M. L.; Borguet, E. Structure of Water at Charged Interfaces: A Molecular Dynamics Study Langmuir 2014, 30 (27) 8056-8065