Composition, structure, and mobility of water-acetonitrile mixtures in a silica nanopore studied by molecular dynamics simulations

Analytical Chemistry

Volumn 83, Issue 7, 2011, Pages 2569-2575

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

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

^b PHILIPPS UNIVERSITY MARBURG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION SITE; HYDROPHILIC SILICA; INTERFACIAL LAYER; INTERFACIAL WATER; MOLECULAR DYNAMICS SIMULATIONS; NANOSCALE CONFINEMENT; SILICA PORES; SILICA SURFACE; SOLVENT COMPOSITION; SOLVENT DENSITY; STRUCTURAL FEATURE; WATER FRACTION; WATER MOLECULE; WATER-ACETONITRILE MIXTURES;

ACETONITRILE; ADSORPTION; BINARY MIXTURES; CYLINDERS (SHAPES); HYDROGEN BONDS; MOLECULAR DYNAMICS; NANOPORES; ORGANIC SOLVENTS; SILICA; SOLUTE TRANSPORT;

RESERVOIRS (WATER);

EID: 79953280148     PISSN: 00032700     EISSN: None     Source Type: Journal    
DOI: 10.1021/ac102847m     Document Type: Article

References (61)

1. Dorsey, J. G.; Dill, K. A. Chem. Rev. 1989, 89, 331-346
2. Gritti, F.; Guiochon, G. Anal. Chem. 2005, 77, 4257-4272
3. Klatte, S. J.; Beck, T. L. J. Phys. Chem. 1993, 97, 5727-5734
4. Yarovsky, I.; Aguilar, M.-I.; Hearn, M. T. W. Anal. Chem. 1995, 67, 2145-2153
5. Klatte, S. J.; Beck, T. L. J. Phys. Chem. 1996, 100, 5931-5934
6. Slusher, J. T.; Mountain, R. D. J. Phys. Chem. B 1999, 103, 1354-1362
7. Ban, K.; Saito, Y.; Jinno, K. Anal. Sci. 2004, 20, 1403-1408
8. Ban, K.; Saito, Y.; Jinno, K. Anal. Sci. 2005, 21, 397-402
9. Lippa, K. A.; Sander, L. C.; Mountain, R. D. Anal. Chem. 2005, 77, 7852-7861
10. Lippa, K. A.; Sander, L. C.; Mountain, R. D. Anal. Chem. 2005, 77, 7862-7871
11. Zhang, L.; Sun, L.; Siepmann, J. I.; Schure, M. R. J. Chromatogr., A 2005, 1079, 127-135
12. Dou, X.; Wang, H.; Han, J. J. Liq. Chromatogr. Relat. Technol. 2006, 29, 2559-2569
13. Zhang, L.; Rafferty, J. L.; Siepmann, J. I.; Chen, B.; Schure, M. R. J. Chromatogr., A 2006, 1126, 219-231
14. Lippa, K. A.; Sander, L. C. J. Chromatogr., A 2006, 1128, 79-89
15. Rafferty, J. L.; Zhang, L.; Siepmann, J. I.; Schure, M. R. Anal. Chem. 2007, 79, 6551-6558
16. Fouqueau, A.; Meuwly, M.; Bemish, R. J. J. Phys. Chem. B 2007, 111, 10208-10216
17. Braun, J.; Fouqueau, A.; Bemish, R. J.; Meuwly, M. Phys. Chem. Chem. Phys. 2008, 10, 4765-4777
18. Felinger, A. J. Chromatogr., A 2008, 1184, 20-41
19. Rafferty, J. L.; Siepmann, J. I.; Schure, M. R. Anal. Chem. 2008, 80, 6214-6221
20. Rafferty, J. L.; Siepmann, J. I.; Schure, M. R. J. Chromatogr., A 2008, 1204, 11-19
21. Rafferty, J. L.; Siepmann, J. I.; Schure, M. R. J. Chromatogr., A 2009, 1216, 2320-2331
22. Melnikov, S. M.; Höltzel, A.; Seidel-Morgenstern, A.; Tallarek, U. J. Phys. Chem. C 2009, 113, 9230-9238
23. Rafferty, J. L.; Siepmann, J. I.; Schure, M. R. Adv. Chromatogr. 2010, 48, 1-55
24. Hemström, P.; Irgum, K. J. Sep. Sci. 2006, 29, 1784-1821
25. Jandera, P. J. Sep. Sci. 2008, 31, 1421-1437
26. Alpert, A. J. J. Chromatogr. 1990, 499, 177-196
27. McCalley, D. V.; Neue, U. D. J. Chromatogr., A 2008, 1192, 225-229
28. Gritti, F.; dos Santos Pereira, A.; Sandra, P.; Guiochon, G. J. Chromatogr., A 2010, 1217, 683-688
29. Vajda, P.; Felinger, A.; Cavazzini, A. J. Chromatogr., A 2010, 1217, 5965-5970
30. Alba-Simionesco, C.; Coasne, B.; Dosseh, G.; Dudziak, G.; Gubbins, K. E.; Radhakrishnan, R.; Sliwinska-Bartkowiak, M. J. Phys.: Condens. Matter 2006, 18, R15-R68
31. Verdaguer, A.; Sacha, G. M.; Bluhm, H.; Salmeron, M. Chem. Rev. 2006, 106, 1478-1510
32. Stanley, H. E. Z. Phys. Chem. 2009, 223, 939-956
33. Bonnaud, P. A.; Coasne, B.; Pellenq, R. J.-M. J. Phys.: Condens. Matter 2010, 22, 284110
34. Rodriguez, J.; Elola, M. D.; Laria, D. J. Phys. Chem. B 2009, 113, 12744-12749
35. Rodriguez, J.; Elola, M. D.; Laria, D. J. Phys. Chem. B 2010, 114, 7900-7908
36. Coasne, B.; Di Renzo, F.; Galarneau, A.; Pellenq, R. J. M. Langmuir 2008, 24, 7285-7293
37. Neue, U. D. HPLC Columns: Theory, Technology, and Practice; Wiley-VCH: New York, 1997.
38. van der Spoel, D.; Lindahl, E.; Hess, B.; Groenhof, G.; Mark, A. E.; Berendsen, H. J. C. J. Comput. Chem. 2005, 26, 1701-1718
39. Gulmen, T. S.; Thompson, W. H. Langmuir 2006, 22, 10919-10923
40. Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. J. Phys. Chem. 1987, 91, 6269-6271
41. Wick, C. D.; Stubbs, J. M.; Rai, N.; Siepmann, J. I. J. Phys. Chem. B 2005, 109, 18974-18982
42. Mountain, R. D. J. Phys. Chem. B 2010, 114, 16460-16464
43. Rafferty, J. L.; Sun, L.; Siepmann, J. I.; Schure, M. R. Fluid Phase Equilib. 2010, 290, 25-35
44. Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; DiNola, A.; Haak, J. R. J. Chem. Phys. 1984, 81, 3684-3690
45. Wakisaka, A.; Abdoul-Carime, H.; Yamamoto, Y.; Kiyozumi, Y. J. Chem. Soc., Faraday Trans. 1998, 94, 369-374
46. Takamuku, T.; Tabata, M.; Yamaguchi, A.; Nishimoto, J.; Kumamoto, M.; Wakita, H.; Yamaguchi, T. J. Phys. Chem. B 1998, 102, 8880-8888
47. Bergman, D. L.; Laaksonen, A. Phys. Rev. E 1998, 58, 4706-4715
48. Mountain, R. D. J. Phys. Chem. A 1999, 103, 10744-10748
49. Nishikawa, K.; Kasahara, Y.; Ichioka, T. J. Phys. Chem. B 2002, 106, 693-700
50. Paul, S.; Chandra, A. J. Chem. Phys. 2005, 123, 184706
51. Bakó I.; Megyes, T.; Pálinkás, G. Chem. Phys. 2005, 316, 235-244
52. Bakó I.; Megyes, T.; Grósz, T.; Pálinkás, G.; Dore, J. J. Mol. Liq. 2006, 125, 174-180
53. Buszewski, B.; Bocian, S.; Nowaczyk, A. J. Sep. Sci. 2010, 33, 2060-2068
54. van Meurs, N.; Somsen, G. J. Solution Chem. 1993, 22, 427-435
55. Grande, M. C.; Juliá J. A.; Barrero, C. R.; Marschoff, C. M.; Bianchi, H. L. J. Chem. Thermodyn. 2006, 38, 760-768
56. Sun, L.; Siepmann, J. I.; Schure, M. R. J. Chem. Theory Comput. 2007, 3, 350-357
57. Schiffmann, F.; Hutter, J.; VandeVondele, J. J. Phys.: Condens. Matter 2008, 20, 064206
58. Liu, P.; Harder, E.; Berne, B. J. J. Phys. Chem. B 2004, 108, 6595-6602
59. Melander, W. R.; Horváth, C. In High-Performance Liquid Chromatography-Advances and Perspectives; Horváth, C., Ed.; Academic Press: New York, 1980; Vol. 2, pp 113 - 319.
60. Kovacs, H.; Laaksonen, A. J. Am. Chem. Soc. 1991, 113, 5596-5605
61. Alpert, A. J. Anal. Chem. 2008, 80, 62-76