Adsorption of water-acetonitrile mixtures to model silica surfaces

Journal of Physical Chemistry C

Volumn 117, Issue 13, 2013, Pages 6620-6631

  Melnikov, Sergey M ^a,b   Höltzel, Alexandra ^a   Seidel Morgenstern, Andreas ^b   Tallarek, Ulrich ^a  

^a PHILIPPS UNIVERSITY MARBURG   (Germany)

^b MAX PLANCK INSTITUTE FOR DYNAMICS OF COMPLEX TECHNICAL SYSTEMS   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

HYDROPHILIC INTERACTION CHROMATOGRAPHY; MOLECULAR DYNAMICS SIMULATIONS; RETENTION MECHANISM; STATIONARY PHASIS; SURFACE COORDINATES; SURFACE FUNCTIONAL GROUPS; SURFACE HYDROPHILICITY; WATER-ACETONITRILE MIXTURES;

ACETONITRILE; ADSORPTION ISOTHERMS; FUNCTIONAL GROUPS; HYDROGEN BONDS; HYDROPHILICITY; LIQUID CHROMATOGRAPHY; MOLECULAR DYNAMICS; SILICA;

ADSORPTION;

EID: 84875850498     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp312501b     Document Type: Article

References (59)

1. Neue, U. D. HPLC Columns: Theory, Technology, and Practice; Wiley-VCH: New York, 1997.
2. Sun, L.; Siepmann, J. I.; Schure, M. R. Monte Carlo Simulations of an Isolated n-Octadecane Chain Solvated in Water-Acetonitrile Mixtures J. Chem. Theory Comput. 2007, 3, 350-357
3. 8,18/Water/Acetonitrile Interface J. Phys. Chem. B 2007, 111, 10208-10216 (Pubitemid 47388026)
4. Braun, J.; Fouqueau, A.; Bemish, R. J.; Meuwly, M. Solvent Structures of Mixed Water/Acetonitrile Mixtures at Chromatographic Interfaces from Computer Simulations Phys. Chem. Chem. Phys. 2008, 10, 4765-4777
5. Melnikov, S. M.; Höltzel, A.; Seidel-Morgenstern, A.; Tallarek, U. Influence of Residual Silanol Groups on Solvent and Ion Distribution at a Chemically Modified Silica Surface J. Phys. Chem. C 2009, 113, 9230-9238
6. Rafferty, J. L.; Siepmann, J. I.; Schure, M. R. Understanding the Retention Mechanism in Reversed-Phase Liquid Chromatography: Insights from Molecular Simulation. In Advances in Chromatography; Brown, P. R.; Grushka, E., Eds.; Marcel Dekker: New York, 2010; Vol. 48, pp 1-55.
7. Orzechowski, M.; Meuwly, M. Dynamics of Water Filaments in Disordered Environments J. Phys. Chem. B 2010, 114, 12203-12212
8. Rafferty, J. L.; Sun, L.; Siepmann, J. I.; Schure, M. R. Investigation of the Driving Forces for Retention in Reversed-Phase Liquid Chromatography: Monte Carlo Simulations of Solute Partitioning Between n-Hexadecane and Various Aqueous-Organic Mixtures Fluid Phase Equilib. 2010, 290, 25-35
9. Rafferty, J. L.; Siepmann, J. I.; Schure, M. R. Mobile Phase Effects in Reversed-Phase Liquid Chromatography: A Comparison of Acetonitrile/Water and Methanol/Water Solvents as Studied by Molecular Simulation J. Chromatogr. A 2011, 1218, 2203-2213
10. Rafferty, J. L.; Siepmann, J. I.; Schure, M. R. Retention Mechanism for Polycyclic Aromatic Hydrocarbons in Reversed-Phase Liquid Chromatography with Monomeric Stationary Phases J. Chromatogr. A 2011, 1218, 9183-9193
11. Zhuravlev, N. D.; Siepmann, J. I.; Schure, M. R. Surface Coverages of Bonded-Phase Ligands on Silica: A Computational Study Anal. Chem. 2001, 73, 4006-4011 (Pubitemid 32896178)
12. 18 Surface Coverage on the Adsorption Mechanism of a Cationic Compound and on the Silanol Activity of the Stationary Phase in Reversed-Phase Liquid Chromatography J. Chromatogr. A 2006, 1132, 51-66 (Pubitemid 44528477)
13. Alpert, A. J. Hydrophilic-Interaction Chromatography for the Separation of Peptides, Nucleic Acids, and Other Polar Compounds J. Chromatogr. 1990, 499, 177-196 (Pubitemid 20044236)
14. Jandera, P. Stationary and Mobile Phases in Hydrophilic Interaction Chromatography: A Review Anal. Chim. Acta 2011, 692, 1-25
15. Buszewski, B.; Noga, S. Hydrophilic Interaction Liquid Chromatography (HILIC)-A Powerful Separation Technique Anal. Bioanal. Chem. 2012, 402, 231-247
16. Grumbach, E. S.; Diehl, D. M.; Neue, U. D. The Application of Novel 1.7 μm Ethylene Bridged Hybrid Particles for Hydrophilic Interaction Chromatography J. Sep. Sci. 2008, 31, 1511-1518 (Pubitemid 351890778)
17. Bicker, W.; Wu, J.; Lämmerhofer, M.; Lindner, W. Hydrophilic Interaction Chromatography in Nonaqueous Elution Mode for Separation of Hydrophilic Analytes on Silica-Based Packings with Noncharged Polar Bondings J. Sep. Sci. 2008, 31, 2971-2987
18. Bicker, W.; Wu, J.; Yeman, H.; Albert, K.; Lindner, W. Retention and Selectivity Effects Caused by Bonding of a Polar Urea-Type Ligand to Silica: A Study on Mixed-Mode Retention Mechanisms and the Pivotal Role of Solute-Silanol Interactions in the Hydrophilic Interaction Chromatography Elution Mode J. Chromatogr., A 2011, 1218, 882-895
19. Melnikov, S. M.; Höltzel, A.; Seidel-Morgenstern, A.; Tallarek, U. Composition, Structure, and Mobility of Water-Acetonitrile Mixtures in a Silica Nanopore Studied by Molecular Dynamics Simulations Anal. Chem. 2011, 83, 2569-2575
20. Melnikov, S. M.; Höltzel, A.; Seidel-Morgenstern, A.; Tallarek, U. A Molecular Dynamics Study on the Partitioning Mechanism in Hydrophilic Interaction Chromatography Angew. Chem., Int. Ed. 2012, 51, 6251-6254
21. Ruta, J.; Rudaz, S.; McCalley, D. V.; Veuthey, J.-L.; Guillarme, D. A Systematic Investigation of the Effect of Sample Diluent on Peak Shape in Hydrophilic Interaction Liquid Chromatography J. Chromatogr., A 2010, 1217, 8230-8240
22. Reimers, J. R.; Hall, L. E. The Solvation of Acetonitrile J. Am. Chem. Soc. 1999, 121, 3730-3744 (Pubitemid 29200282)
23. Srinivasan, K. R.; Kay, R. L. The Pressure Dependence of the Dielectric Constant and Density of Acetonitrile at Three Temperatures J. Solution Chem. 1977, 6, 357-367
24. JadzÌyn, J.; Świergiel, J. On Intermolecular Dipolar Coupling in Two Strongly Polar Liquids: Dimethyl Sulfoxide and Acetonitrile J. Phys. Chem. B 2011, 115, 6623-6628
25. Bidlingmeyer, B. A.; Del Rios, J. K.; Kropi, J. Separation of Organic Amine Compounds on Silica Gel with Reversed-Phase Eluents Anal. Chem. 1982, 54, 442-447
26. Nawrocki, J. The Silanol Group and Its Role in Liquid Chromatography J. Chromatogr., A 1997, 779, 29-71 (Pubitemid 27401994)
27. Gritti, F.; dos Santos Pereira, A.; Sandra, P.; Guiochon, G. Comparison of the Adsorption Mechanisms of Pyridine in Hydrophilic Interaction Chromatography and in Reversed-Phase Aqueous Liquid Chromatography J. Chromatogr., A 2009, 1216, 8496-8504
28. West, R.; Whatley, L. S.; Lake, K. J. Hydrogen Bonding Studies. V. The Relative Basicities of Ethers, Alkoxysilanes and Siloxanes and the Nature of the Silicon-Oxygen Bond J. Am. Chem. Soc. 1961, 83, 761-764
29. Zhuravlev, L. T. The Surface Chemistry of Amorphous Silica. Zhuravlev Model Colloids Surf., A 2000, 173, 1-38
30. Rodriguez, J.; Elola, M. D.; Laria, D. Polar Mixtures under Nanoconfinement J. Phys. Chem. B 2009, 113, 12744-12749
31. Rodriguez, J.; Elola, M. D.; Laria, D. Confined Polar Mixtures within Cylindrical Nanocavities J. Phys. Chem. B 2010, 114, 7900-7908
32. Mountain, R. D. Microstructure and Hydrogen Bonding in Water-Acetonitrile Mixtures J. Phys. Chem. B 2010, 114, 16460-16464
33. Lange, K. M.; Hodeck, K. F.; Schade, U.; Aziz, E. F. Nature of the Hydrogen Bond of Water in Solvents of Different Polarities J. Phys. Chem. B 2010, 114, 16997-17001
34. Lange, K. M.; Könnecke, R.; Soldatov, M.; Golnak, R.; Rubensson, J. E.; Soldatov, A.; Aziz, E. F. On the Origin of the Hydrogen-Bond-Network Nature of Water: X-Ray Absorption and Emission Spectra of Water-Acetonitrile Mixtures Angew. Chem., Int. Ed. 2011, 50, 10621-10625
35. Huang, N.; Nordlund, D.; Huang, C.; Bergmann, U.; Weiss, T. M.; Pettersson, L. G. M.; Nilsson, A. X-Ray Raman Scattering Provides Evidence for Interfacial Acetonitrile-Water Dipole Interactions in Aqueous Solutions J. Chem. Phys. 2011, 135, 164509-1-164509-6
36. Argyris, D.; Tummala, N. R.; Striolo, A.; Cole, D. R. Molecular Structure and Dynamics in Thin Water Films at the Silica and Graphite Surfaces J. Phys. Chem. C 2008, 112, 13587-13599
37. Argyris, D.; Cole, D. R.; Striolo, A. Dynamic Behavior of Interfacial Water at the Silica Surface J. Phys. Chem. C 2009, 113, 19591-19600
38. Argyris, D.; Cole, D. R.; Striolo, A. Hydration Structure on Crystalline Silica Substrates Langmuir 2009, 25, 8025-8035
39. Romero-Vargas Castrillón, S.; Giovambattista, N.; Aksay, I. A.; Debenedetti, P. G. Evolution from Surface-Influenced to Bulk-Like Dynamics in Nanoscopically Confined Water J. Phys. Chem. B 2009, 113, 7973-7976
40. Bonnaud, P. A.; Coasne, B.; Pellenq, R. J.-M. Molecular Simulation of Water Confined in Nanoporous Silica J. Phys.: Condens. Matter 2010, 22, 284110-1-284110-15
41. Ho, T. A.; Argyris, D.; Papavassiliou, D. V; Striolo, A.; Lee, L. L.; Cole, D. R. Interfacial Water on Crystalline Silica: A Comparative Molecular Dynamics Simulation Study Mol. Simul. 2011, 37, 172-195
42. Musso, F.; Mignon, P.; Ugliengo, P.; Sodupe, M. Cooperative Effects at Water-Crystalline Silica Interfaces Strengthen Surface Silanol Hydrogen Bonding. An ab initio Molecular Dynamics Study Phys. Chem. Chem. Phys. 2012, 14, 10507-10514
43. Gulmen, T. S.; Thompson, W. H. Grand Canonical Monte Carlo Simulations of Acetonitrile Filling of Silica Pores of Varying Hydrophilicity/Hydrophobicity Langmuir 2009, 25, 1103-1111
44. Morales, C. M.; Thompson, W. H. Simulations of Infrared Spectra of Nanoconfined Liquids: Acetonitrile Confined in Nanoscale, Hydrophilic Silica Pores J. Phys. Chem. A 2009, 113, 1922-1933
45. Ding, F.; Hu, Z.; Zhong, Q.; Manfred, K.; Gattass, R. R.; Brindza, M. R.; Fourkas, J. T.; Walker, R. A.; Weeks, J. D. Interfacial Organization of Acetonitrile: Simulation and Experiment J. Phys. Chem. C 2010, 114, 17651-17659
46. Hu, Z.; Weeks, J. D. Acetonitrile on Silica Surfaces and at Its Liquid-Vapor Interface: Structural Correlations and Collective Dynamics J. Phys. Chem. C 2010, 114, 10202-10211
47. Cheng, L.; Morrone, J. A.; Berne, B. J. Structure and Dynamics of Acetonitrile Confined in a Silica Nanopore J. Phys. Chem. C 2012, 116, 9582-9593
48. Coasne, B.; Di Renzo, F.; Galarneau, A.; Pellenq, R. J.-M. Adsorption of Simple Fluid on Silica Surface and Nanopore: Effect of Surface Chemistry and Pore Shape Langmuir 2008, 24, 7285-7293
49. Nangia, S.; Washton, N. M.; Mueller, K. T.; Kubicki, J. D.; Garrison, B. J. Study of a Family of 40 Hydroxylated β-Cristobalite Surfaces Using Empirical Potential Energy Functions J. Phys. Chem. C 2007, 111, 5169-5177 (Pubitemid 46652668)
50. Gulmen, T. S.; Thompson, W. H. Testing a Two-State Model of Nanoconfined Liquids: Conformational Equilibrium of Ethylene Glycol in Amorphous Silica Pores Langmuir 2006, 22, 10919-10923 (Pubitemid 46129623)
51. Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. The Missing Term in Effective Pair Potentials J. Phys. Chem. 1987, 91, 6269-6271
52. Wick, C. D.; Stubbs, J. M.; Rai, N.; Siepmann, J. I. Transferable Potentials for Phase Equilibria. 7. Primary, Secondary, and Tertiary Amines, Nitroalkanes and Nitrobenzene, Nitriles, Amides, Pyridine, and Pyrimidine J. Phys. Chem. B 2005, 109, 18974-18982
53. van der Spoel, D.; Lindahl, E.; Hess, B.; Groenhof, G.; Mark, A. E.; Berendsen, H. J. C. GROMACS: Fast, Flexible, and Free J. Comput. Chem. 2005, 26, 1701-1718 (Pubitemid 43076182)
54. Marti, J. Analysis of the Hydrogen Bonding and Vibrational Spectra of Supercritical Model Water by Molecular Dynamics Simulations J. Chem. Phys. 1999, 110, 6876-6886
55. Liu, P.; Harder, E.; Berne, B. J. On the Calculation of Diffusion Coefficients in Confined Fluids and Interfaces with an Application to the Liquid-Vapor Interface of Water J. Phys. Chem. B 2004, 108, 6595-6602
56. Everett, D. H. Reporting Data on Adsorption From Solution at the Solid-Solution Interface (Recommendations 1986) Pure Appl. Chem. 1986, 58, 967-984 (Pubitemid 16588824)
57. Tani, K.; Suzuki, Y. Effect of Pore Size on the Surface Excess Isotherm of Silica Packings J. Chromatogr. 1990, 515, 159-168 (Pubitemid 20277919)
58. Tani, K. Concept of Surface Excess Amount and Applications for Native and Modified Surfaces Chromatography 2008, 29, 7-11
59. Vajda, P.; Felinger, A.; Cavazzini, A. Adsorption Equilibria of Proline in Hydrophilic Interaction Chromatography J. Chromatogr., A 2010, 1217, 5965-5970