Ejection of solvated ions from electrosprayed methanol/water nanodroplets studied by molecular dynamics simulations

Journal of the American Chemical Society

Volumn 133, Issue 24, 2011, Pages 9354-9363

  Ahadi, Elias ^a   Konermann, Lars ^a  

^a UNIVERSITY OF WESTERN ONTARIO   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

ANALYTE MOLECULES; AQUEOUS SYSTEM; ESCAPE RATE; H-BONDING NETWORKS; ION EJECTION; ION EVAPORATION; METHANOL CONCENTRATION; MOLECULAR DYNAMICS SIMULATIONS; NANO-DROPLETS; NANODROPLET; ORGANIC COSOLVENTS; SMALL IONS; SOLVENT EVAPORATION; SURFACE PROTRUSION; THERMALLY ACTIVATED; TIME-DEPENDENT CHANGES;

DROPS; ELECTROSPRAY IONIZATION; EVAPORATION; METHANOL; MOLECULAR DYNAMICS; ORGANIC SOLVENTS; PHASE TRANSITIONS;

IONS;

AMMONIA; METHANOL; NANOPARTICLE; WATER;

ARTICLE; DIFFUSION; ELECTROSPRAY MASS SPECTROMETRY; EVAPORATION; HYDROGEN BOND; MOLECULAR DYNAMICS; SIMULATION;

EID: 79959271039     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja111492s     Document Type: Article

References (106)

1. Rayleigh, L. Phil. Mag. 1882, 14, 184-186
2. Kebarle, P.; Verkerk, U. H. Mass Spectrom. Rev. 2009, 28, 898-917
3. Hogan, C. J.; de la Mora, J. F. Phys. Chem. Chem. Phys. 2009, 11, 8079-8090
4. Cole, R. B. Electrospray Ionization Mass Spectrometry; John Wiley & Sons, Inc.: New York, 1997.
5. Van Berkel, G. J.; Kertesz, V. Anal. Chem. 2007, 79, 5511-5520
6. Cech, N. B.; Enke, C. G. Mass Spectrom. Rev. 2001, 20, 362-387
7. Giglio, E.; Gervais, B.; Rangama, J.; Manil, B.; Huber, B. A. Phys. Rev. E 2008, 77, 036319
8. Feng, X.; Bogan, M. J.; Agnes, G. R. Anal. Chem. 2001, 73, 4499-4507
9. Tang, K.; Smith, R. D. Int. J. Mass Spectrom. 1999, 185/186/187, 97-105
10. Ichiki, K.; Consta, S. J. Phys. Chem. B 2006, 110, 19168-19175
11. Marginean, I.; Znamenskiy, V.; Vertes, A. J. Phys. Chem. B 2006, 110, 6397-6404
12. Storozhev, V. B.; Nikolaev, E. N. Phil. Mag. 2004, 84, 157-171
13. Hogan, C. J.; Carroll, J. A.; Rohrs, H. W.; Biswas, P.; Gross, M. L. Anal. Chem. 2009, 81, 369-377
14. Luedtke, W. D.; Landmann, U.; Chiu, Y.-H.; Levandier, D. J.; Dressler, R. A.; Sok, S.; Gordon, M. S. J. Phys. Chem. A 2008, 112, 9628-9649
15. Labowsky, M. Rapid Commun. Mass Spectrom. 2010, 24, 3079-3091
16. Fenn, J. B. Angew. Chem., Int. Ed. 2003, 42, 3871-3894
17. Pan, P.; McLuckey, S. A. Anal. Chem. 2003, 75, 1491-1499
18. Gu, W.; Heil, P. E.; Choi, H.; Kim, K. Appl. Phys. Lett. 2007, 91, 064104
19. Konermann, L. J. Am. Soc. Mass Spectrom. 2009, 20, 496-506
20. Last, I.; Levy, Y.; Jortner, J. Proc. Natl. Acad. Sci. U.S.A. 2002, 99, 9107-9112
21. Lyalin, A. G.; Obolensky, O. I.; Greiner, W. Rom. Rep. Phys. 2007, 59, 499-513
22. Dole, M.; Mack, L. L.; Hines, R. L.; Mobley, R. C.; Ferguson, L. D.; Alice, M. B. J. Chem. Phys. 1968, 49, 2240-2249
23. Iavarone, A. T.; Williams, E. R. J. Am. Chem. Soc. 2003, 125, 2319-2327
24. de la Mora, F. J. Anal. Chim. Acta 2000, 406, 93-104
25. Felitsyn, N.; Peschke, M.; Kebarle, P. Int. J. Mass Spectrom. Ion Processes 2002, 219, 39-62
26. Nesatyy, V. J.; Suter, M. J.-F. J. Mass Spectrom. 2004, 39, 93-97
27. Kaltashov, I. A.; Mohimen, A. Anal. Chem. 2005, 77, 5370-5379
28. Heck, A. J. R.; Van den Heuvel, R. H. H. Mass Spectrom. Rev. 2004, 23, 368-389
29. Juraschek, R.; Dulcks, T.; Karas, M. J. Am. Soc. Mass Spectrom. 1999, 10, 300-308
30. Pan, J.; Xu, K.; Yang, X.; Choy, W. Y.; Konermann, L. Anal. Chem. 2009, 81, 5008-5015
31. Sun, J.; Kitova, E. N.; Sun, N.; Klassen, J. S. Anal. Chem. 2007, 79, 8301-8311
32. Peschke, M.; Verkerk, U. H.; Kebarle, P. J. Am. Soc. Mass Spectrom. 2004, 15, 1424-1434
33. Iribarne, J. V.; Thomson, B. A. J. Chem. Phys. 1976, 64, 2287-2294
34. Thomson, B. A.; Iribarne, J. V. J. Chem. Phys. 1979, 71, 4451
35. Gamero-Castaño, M.; de la Mora, F. J. Mass Spectrom. 2000, 35, 790-803
36. Tang, L.; Kebarle, P. Anal. Chem. 1993, 65, 3654-3668
37. Labowsky, M.; Fenn, J. B.; Fernandez de la Mora, J. Anal. Chim. Acta 2000, 406, 105-118
38. Loscertales, I. G.; de la Mora, J. F. J. Chem. Phys. 1995, 103, 5041-5060
39. Wang, G.; Cole, R. B. Anal. Chim. Acta 2000, 406, 53-65
40. Spencer, E. A. C.; Ly, T.; Julian, R. K. Int. J. Mass Spectrom. 2008, 270, 166-172
41. Nguyen, S.; Fenn, J. B. Proc. Natl. Acad. Sci. U.S.A. 2007, 104, 1111-1117
42. Fenn, J. B.; Rosell, J.; Meng, C. K. J. Am. Soc. Mass Spectrom. 1997, 8, 1147-1157
43. Samalikova, M.; Grandori, R. J. Am. Chem. Soc. 2003, 125, 13352-13353
44. Smith, J. N.; Flagan, R. C.; Beauchamp, J. L. J. Phys. Chem. A 2002, 106, 9957-9967
45. Gomez, A.; Tang, K. Phys. Fluids 1994, 6, 404-414
46. Duft, D.; Achtzehn, T.; Muller, R.; Huber, B. A.; Leisner, T. Nature 2003, 421, 128
47. Li, D.; Marquez, M.; Xia, Y. Chem. Phys. Lett. 2007, 445, 271-275
48. Nemes, P.; Marginean, I.; Vertes, A. Anal. Chem. 2007, 79, 3105-3116
49. Zweir, T. S. Science 2004, 304, 1119-1120
50. Shin, J.-W.; Hammer, N. I.; Diken, E. G.; Johnson, M. A.; Walters, R. S.; Jaeger, T. D.; Duncan, M. A.; Christie, R. A.; Jordan, K. D. Science 2004, 304, 1137-1140
51. OBrien, J. T.; Prell, J. S.; Bush, M. F.; Williams, E. R. J. Am. Chem. Soc. 2010, 132, 8248-8249
52. McQuinn, K.; Hof, F.; McIndoe, J. S. Chem. Commun. 2007, 2007, 4099-4101
53. Znamenskiy, V.; Marginean, I.; Vertes, A. J. Phys. Chem. A 2003, 107, 7406-7412
54. Caleman, C.; van der Spoel, D. Phys. Chem. Chem. Phys. 2007, 9, 5105-5111
55. Consta, S. J. Phys. Chem. B 2010, 114, 5263-5268
56. Consta, S. J. Mol. Struct.:THEOCHEM 2002, 591, 131-140
57. Consta, S.; Mainer, K. R.; Novak, W. J. Chem. Phys. 2003, 119, 10125-10132
58. Konermann, L. J. Phys. Chem. B 2007, 111, 6534-6543
59. Patriksson, A.; Marklund, E.; van der Spoel, D. Biochemistry 2007, 46, 933-945
60. Ahadi, E.; Konermann, L. J. Phys. Chem. B 2009, 113, 7071-7080
61. Ahadi, E.; Konermann, L. J. Am. Chem. Soc. 2010, 132, 11270-11277
62. Verlet, L. Phys. Rev. 1967, 159, 98-103
63. Frenkel, D.; Smit, B. Understanding Molecular Simulations: From Algorithms To Applications; Academic Press: San Diego, 1996.
64. Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. J. Phys. Chem. 1987, 91, 6269-6271
65. Haughney, M.; Ferrario, M.; McDonald, I. R. J. Phys. Chem. 1987, 91, 4934-4940
66. Chang, T.-M.; Dang, L. X. J. Chem. Phys. 2003, 118, 8813-8820
67. Forester, T. R.; Smith, W. J. Comput. Chem. 1998, 19, 102-111
68. Nose, S. Mol. Phys. 1984, 52, 255-268
69. Hoover, W. G. Phys. Rev. A 1985, 31, 1695-1697
70. Delhommelle, J.; Millie, P. Mol. Phys. 2001, 99, 619-625
71. Benjamin, I. J. Chem. Phys. 1991, 95, 3698-3709
72. Jungwirth, P.; Tobias, D. J. J. Phys. Chem. B 2001, 105, 10468-10472
73. Wick, C. D.; Dang, L. X. Chem. Phys. Lett. 2008, 458, 1-5
74. Knipping, E. M.; Lakin, M. J.; Foster, K. L.; Jungwirth, P.; Tobias, D. J.; Gerber, R. B.; Dabdub, D.; Finlayson-Pitts, B. J. Science 2000, 288, 301-306
75. Burnham, C. J.; Petersen, M. K.; Day, T. J. F.; Iyengar, S. S.; Voth, G. A. J. Chem. Phys. 2006, 124, 024327
76. Tian, C. S.; Shen, Y. R. Proc. Natl. Acad. Sci. U. S. A. 2009, 106, 15148-15153
77. Petersen, P. B.; Saykally, R. J. Chem. Phys. Lett. 2008, 458, 255-261
78. Douady, J.; Calvo, F.; Spiegelman, F. J. Chem. Phys. 2008, 129, 154305
79. Chandler, D. Nature 2005, 437, 640-647
80. Humphrey, W.; Dalke, A.; Schulten, K. J. Mol. Graphics 1996, 14, 33-38
81. Kebarle, P.; Tang, L. Anal. Chem. 1993, 65, 972A-986A
82. Lide, D. R. CRC Handbook of Chemistry and Physics; 82 nd ed.; CRC Press: Boca Raton, FL, 2001.
83. Yuet, P. K.; Blankenschtein, D. J. Phys. Chem. B 2010, 114, 13786-13795
84. Bahadur, R.; Russell, L. M.; Alavi, S. J. Phys. Chem. B 2007, 111, 11989-11996
85. Bahadur, R.; Russel, L. M. Aerosol Sci. Technol. 2008, 42, 369-376
86. Chang, T.-M.; Dang, L. X. J. Phys. Chem. B 2005, 109, 5759-5765
87. Brodskaya, E. N. Colloid J. 2001, 63, 5-9
88. Guo, J. H.; Luo, Y.; Augustsson, A.; Kashtanov, S.; Rubensson, J. E.; Shuh, D. K.; Agren, H.; Nordgren, J. Phys. Rev. Lett. 2003, 91, 157401
89. Dixit, S.; Crain, J.; Poon, W. C. K.; Finney, J. L.; Soper, A. K. Nature 2002, 416, 829-832
90. Allison, S. K.; Fox, J. P.; Hargreaves, R.; Bates, S. P. Phys. Rev. B 2005, 71, 024201
91. Kuprowski, M. C.; Konermann, L. Anal. Chem. 2007, 79, 2499-2506
92. Null, A. P.; Nepomuceno, A. I.; Muddiman, D. C. Anal. Chem. 2003, 75, 1331-1339
93. Hawlicka, E.; Swiatla-Wojcik, D. Chem. Phys. 1998, 232, 361-369
94. Shen, Y. R.; Ostroverkhov, V. Chem. Rev. 2006, 106, 1140-1154
95. Petersen, M. K.; Iyengar, S. S.; Day, T. J. F.; Voth, G. A. J. Phys. Chem. B 2004, 108, 14804-14806
96. Grimm, R. L.; Beauchamp, J. L. J. Phys. Chem. A 2010, 114, 1411-1419
97. Wang, R.; Zenobi, R. J. Am. Soc. Mass Spectrom. 2010, 21, 378-385
98. Zhou, S.; Cook, K. D. Anal. Chem. 2000, 72, 963-969
99. Sterling, H. J.; Daly, M. P.; Feld, G. K.; Thoren, K. L.; Kintzer, A. F.; Krantz, B. A.; Williams, E. R. J. Am. Soc. Mass Spectrom. 2010, 21, 1762-1774
100. Lomeli, S. H.; Peng, I. X.; Yin, S.; Ogorzalek Loo, R. R.; Loo, J. A. J. Am. Soc. Mass Spectrom. 2010, 21, 127-131
101. Dill, K. A.; Bromberg, S. Molecular Driving Forces; Garland: New York, 2003.
102. Konermann, L. Proteins 2006, 65, 153-163
103. Snow, C. D.; Rhee, Y. M.; Pande, V. J. Biophys. J. 2006, 91, 14-24
104. Hanggi, P.; Talkner, P.; Borkovec, M. Rev. Mod. Pys. 1990, 62, 251-342
105. Bieri, O.; Kiefhaber, T. In Mechanisms of Protein Folding; Pain, R. H., Ed.; University Press: Oxford, 2000.
106. Wilm, M.; Mann, M. Anal. Chem. 1996, 68, 1-8