Chain conformation and solvent partitioning in reversed-phase liquid chromatography: Monte Carlo simulations for various water/methanol concentrations

Journal of Chromatography A

Volumn 1126, Issue 1-2, 2006, Pages 219-231

  Zhang, Ling ^a   Rafferty, Jake L ^a   Siepmann, J Ilja ^a   Chen, Bin ^b   Schure, Mark R ^c  

^a UNIVERSITY OF MINNESOTA   (United States)

^b LOUISIANA STATE UNIVERSITY   (United States)

^c ROHM AND HAAS COMPANY   (United States)

Author keywords

Bonded phase structure; Molecular simulation; Reversed phase liquid chromatography; Solvent partitioning

Indexed keywords

COMPUTER SIMULATION; CONCENTRATION (PROCESS); METHANOL; MONTE CARLO METHODS; SOLVENTS; SPECTROSCOPIC ANALYSIS; THERMODYNAMICS; WATER;

BONDED PHASE STRUCTURE; MOLECULAR SIMULATION; REVERSED PHASE LIQUID CHROMATOGRAPHY; SOLVENT PARTITIONING;

LIQUID CHROMATOGRAPHY;

METHANOL; SILICON DIOXIDE; WATER;

ARTICLE; CHEMICAL BOND; EQUILIBRIUM CONSTANT; HYDROGEN BOND; MEMBRANE POTENTIAL; MONTE CARLO METHOD; PRIORITY JOURNAL; REVERSED PHASE HIGH PERFORMANCE LIQUID CHROMATOGRAPHY; SPECTROSCOPY; SURFACE PROPERTY; THERMODYNAMICS;

CHROMATOGRAPHY, LIQUID; COMPUTER SIMULATION; HYDROGEN BONDING; METHANOL; MODELS, MOLECULAR; MOLECULAR CONFORMATION; MONTE CARLO METHOD; SOLVENTS; WATER;

EID: 33747788116     PISSN: 00219673     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chroma.2006.06.003     Document Type: Article

References (115)

1. Snyder L.R., and Kirkland J.J. Introduction to Modern Liquid Chromatography (1979), Wiley, New York
2. Braithwate A., and Smith F.J. Chromatographic Methods. fifth ed. (1996), Blackie Academic, London
3. Snyder L.R., Kirkland J.J., and Glajch J.L. Practical HPLC Method Development. second ed. (1997), Wiley-Interscience, New York
4. Lunn G., and Schmuff N.R. HPLC Methods for Pharmaceutical Analysis (1997), Wiley-Interscience, New York
5. In: Nollet L.M.L. (Ed). Food Analysis by HPLC. second ed. (2000), Marcel Dekker, New York
6. Mant C.T., and Hodges R.S. High Performance Liquid Chromatography of Peptides & Proteins: Separation, Analysis & Conformation (1991), CRC Press, Boca Raton, Florida
7. In: Kastner M. (Ed). Protein Liquid Chromatography Journal of Chromatography Library vol. 61 (1999), Elsevier, Amsterdam
8. In: Provder T. (Ed). Chromatographic Characterization of Polymers: Hyphenated and Multidimensional Techniques (1995), American Chemical Society, Washington
9. Pasch H., and Trathnigg B. HPLC of Polymers (1999), Springer-Verlag, New York
10. Neue U.D. HPLC Columns: Theory, Technology and Practice (1997), Wiley-Interscience, New York
11. Li Z., Rutan S.C., and Dong S. Anal. Chem. 68 (1996) 124
12. Walter T.H., Iraneta P., and Capparella M. J. Chromatogr. A 1075 (2005) 177
13. Gilpin R.K., Gangoda M.E., and Krishen A.E. J. Chromatogr. Sci. 20 (1982) 345
14. Yang S.S., and Gilpin R.K. J. Chromatogr. 394 (1987) 295
15. Reid T.S., and Henry R.A. Am. Lab. 31 (1999) 24
16. McDonald P.D. In: Brown P.R., and Grushka E. (Eds). Advances in Chromatography vol. 42 (2003), Marcel Dekker, New York 323
17. Horváth C., Melander W., and Molnar I. J. Chromatogr. 125 (1976) 129
18. Vailaya A., and Horváth C. J. Phys. Chem. B 101 (1997) 5875
19. Vailaya A., and Horváth C. J. Phys. Chem. B 102 (1998) 701
20. Vailaya A., and Horváth C. J. Chromatogr. B 829 (1998) 1
21. Carr P.W., Li J., Dallas A.J., Eikens D.I., and Tan L.C. J. Chromatogr. A 656 (1993) 113
22. Carr P.W., Tan L.C., and Park J.H.J. J. Chromatogr. A 724 (1996) 1
23. Ranatunga R.P.J., and Carr P.W. Anal. Chem. 72 (2000) 5679
24. Schure M.R. In: Brown P.R., and Grushka E. (Eds). Advances in Chromatography vol. 39 (1998), Marcel Dekker, New York 139
25. Callen H.B. Thermodynamics and Introcduction to Thermostatics. second ed. (1985), Wiley, New York
26. Hill T.L. Thermodynamics of Small Systems, Parts I and II (1994), Dover, New York
27. Sander L.C., Lippa K.A., and Wise S.A. Anal. Bioanal. Chem. 382 (2005) 646
28. Sindorf D.W., and Maciel G.E. J. Am. Chem. Soc. 103 (1981) 4263
29. Maciel G.E., Sindorf D.W., and Bartuska V.J. J. Chromatogr. 205 (1981) 438
30. Albert K., and Bayer E. J. Chromatogr. 544 (1981) 345
31. Ziegler R.C., and Maciel G.E. J. Am. Chem. Soc. 113 (1991) 6349
32. Sentell K.B., Bliesner D.M., and Shearer S.T. In: Pesek J.J., and Leigh I.E. (Eds). Chemically Modified Surfaces (1994), Royal Society of Chemistry, Cambridge 190
33. Pursch M., Strohschein S., Handel H., and Albert K. Anal. Chem. 68 (1996) 386
34. Pursch M., Sander L.C., Egelhaaf H.J., Raitza M., Wise S.A., Oelkrug D., and Albert K. J. Am. Chem. Soc. 121 (1999) 3201
35. Sander L.C., Callis J.B., and Field L.R. Anal. Chem. 55 (1983) 1068
36. Singh S., Wegmann J., Albert K., and Muller K. J. Phys. Chem. B 106 (2002) 878
37. Ducey M.W., Orendorff C.J., Pemberton J.E., and Sander L.C. Anal. Chem. 74 (2002) 5576
38. Ducey M.W., Orendorff C.J., Pemberton J.E., and Sander L.C. Anal. Chem. 74 (2002) 5585
39. Orendorff C.J., Ducey M.W., Pemberton J.E., and Sander L.C. Anal. Chem. 75 (2003) 3360
40. Orendorff C.J., and Pemberton J.E. Anal. Bioanal. Chem. 382 (2005) 691
41. Doyle C.A., Vickers T.J., Mann C.K., and Dorsey J.G. J. Chromatogr. A 877 (2000) 25
42. Doyle C.A., Vickers T.J., Mann C.K., and Dorsey J.G. J. Chromatogr. A 877 (2000) 41
43. Henry M.C., Wolf L.K., and Messmer M.C. J. Phys. Chem. B 107 (2003) 2765
44. Lochmüller C.H., Colborn A.S., Hunnicutt M.L., and Harris J.M. Anal. Chem. 55 (1983) 1344
45. Lochmüller C.H., and Hunnicutt M.L. J. Phys. Chem. 90 (1986) 4318
46. Montgomery M.E., Green M.A., and Wirth M.J. Anal. Chem. 64 (1992) 1170
47. Wirth M.J., Swinton D.J., and Ludes M.D. J. Phys. Chem. B 107 (2003) 6258
48. Bogar R.C., Thomas J.C., and Callis J.B. Anal. Chem. 56 (1984) 1080
49. Hansen R.L., and Harris J.M. Anal. Chem. 68 (1996) 2879
50. Sander L.C., Glinka C.J., and Wise S.A. Anal. Chem. 62 (1990) 1099
51. Martire D.E., and Boehm R.E. J. Phys. Chem. 87 (1983) 1045
52. Dorsey J.G., and Dill K.A. Chem. Rev. 89 (1989) 331
53. Tijssen R., Schoenmakers P.J., Bohmer M.R., Koopal L.K., and Bolliet H.A.H. J. Chromatogr. A 656 (1993) 135
54. Allen M.P., and Tildesley D.J. Computer Simulation of Liquids (1987), Oxford University Press, Oxford
55. Frenkel D., and Smit B. Understanding Molecular Simulation (1996), Academic Press, New York
56. Leach A.R. Molecular Modelling: Principles and Applications. second ed. (2001), Prentice Hall, New York
57. Schure M.R. In: Pesek J.J., and Leigh I.E. (Eds). Chemically Modified Surfaces (1994), Royal Society of Chemistry, Cambridge, England 181
58. Knox J.H., and Pryde A. J. Chromatogr. 112 (1976) 171
59. Scott R.P.W., and Kuera P. J. Chromatogr. 142 (1977) 213
60. Scott R.P.W., and Kuera P. J. Chromatogr. 175 (1979) 51
61. Westerlund D., and Theodorsen A. J. Chromatogr. 144 (1977) 27
62. Tilly-Melin A., Askemark Y., Wahlund K.-G., and Schill G. Anal. Chem. 51 (1979) 976
63. Klatte S.J., and Beck T.L. J. Phys. Chem. 100 (1996) 5931
64. Beck T.L., and Klatte S.J. In: Parcher J.F., and Chester T.L. (Eds). Unified Chromatography, ACS Symposium Series 748 (2000), American Chemical Society, Washington 67
65. Zhuravlev N.D., Siepmann J.I., and Schure M.R. Anal. Chem. 73 (2001) 4006
66. Slusher J.T., and Mountain R.D. J. Phys. Chem. B 103 (1999) 1354
67. Ban K., Saito Y., and Jinno K. Anal. Sci. 20 (2004) 1403
68. Ban K., Saito Y., and Jinno K. Anal. Sci. 21 (2005) 397
69. Wheeler J.F., Beck T.L., Klatte S.J., Cole L.A., and Dorsey J.G. J. Chromatogr. A 656 (1993) 317
70. Klatte S.J., and Beck T.L. J. Phys. Chem. 97 (1993) 5727
71. Klatte S.J., and Beck T.L. J. Phys. Chem. 99 (1995) 16024
72. Yarovsky I., Aguilar M.I., and Hearn M.T.W. J. Chromatogr. A 660 (1994) 75
73. Yarovsky I., Aguilar M.I., and Hearn M.T.W. Anal. Chem. 67 (1995) 2145
74. Beck T.L. Anal. Chem. 68 (1996) 1973
75. Yarovsky I., Aguilar M.I., and Hearn M.T.W. Anal. Chem. 68 (1996) 1974
76. Lippa K.A., Sander L.C., and Mountain R.D. Anal. Chem. 77 (2005) 7852
77. Lippa K.A., Sander L.C., and Mountain R.D. Anal. Chem. 77 (2005) 7862
78. McCormick R.M., and Karger B.L. Anal. Chem. 52 (1980) 2249
79. Ashbaugh H.S., Pratt L.R., Paulaitis M.E., Clohecy J., and Beck T.L. J. Am. Chem. Soc. 127 (2005) 2808
80. Chen B., Siepmann J.I., and Klein M.L. J. Am. Chem. Soc. 124 (2002) 12232
81. Wick C.D., Siepmann J.I., and Schure M.R. Anal. Chem. 76 (2004) 2886
82. Chen B., and Siepmann J.I. J. Phys. Chem. B 110 (2006) 3555
83. Zhang L., Sun L., Siepmann J.I., and Schure M.R. J. Chromatogr. A 1079 (2005) 127
84. Siepmann J.I., and Frenkel D. Mol. Phys. 75 (1992) 59
85. Martin M.G., and Siepmann J.I. J. Phys. Chem. B 103 (1999) 4508
86. Wick C.D., and Siepmann J.I. Macromolecules 33 (2000) 7207
87. Panagiotopoulos A.Z., Quirke N., Stapleton M., and Tildesley D.J. Mol. Phys. 63 (1988) 527
88. Mooij G.C.A.M., Frenkel D., and Smit B. J. Phys.: Cond. Matt. 4 (1992) 255
89. Martin M.G., and Siepmann J.I. J. Phys. Chem. B 102 (1998) 2569
90. Chen B., Potoff J.J., and Siepmann J.I. J. Phys. Chem. B 105 (2001) 3093
91. Stubbs J.M., Potoff J.J., and Siepmann J.I. J. Phys. Chem. B 108 (2004) 17596
92. J.I. Siepmann, http://www.chem.umn.edu/groups/siepmann/trappe/intro.[php].
93. Jorgensen W.L., Chandrasekhar J., Madura J.D., Impey R.W., and Klein M.L. J. Chem. Phys. 79 (1983) 926
94. Bezus A.G., Kiselev A.V., Lopatkin A.A., and Du P.Q. J. Chem. Soc., Faraday Trans. 74 (1978) 367
95. Vlugt T.J.H., Zhu W., Kapteijn F., Moulijn J.A., Smit B., and Krishna R. J. Am. Chem. Soc. 120 (1998) 5599
96. Demiralp E., Cagin T., and Goddard W.A. Phys. Rev. Lett. 82 (1999) 1708
97. Pryzbyciel M., and Majors R.E. LCGC North Am. 20 (2002) 516
98. Seelig A., and Seelig J. Biochemistry 13 (1974) 4839
99. van der Ploeg P., and Berendsen H.J.C. J. Chem. Phys. 76 (1982) 3271
100. Kelusky E.C., and Fyfe C.A. J. Am. Chem. Soc. 108 (1986) 1746
101. Balasubramanian S., Klein M.L., and Siepmann J.I. J. Phys. Chem. 100 (1996) 11960
102. Zangwill A. Physics at Surface (1988), Cambridge University Press, Cambridge
103. Lum K., Chandler D., and Weeks J.D. J. Phys. Chem. B 103 (1999) 4570
104. Kazakevich Y.V., LoBrutto R., Chan F., and Patel T. J. Chromatogr. A 913 (2001) 75
105. Sander L.C., and Wise S.A. In: Giddings J., Grushka E., and Cazes J. (Eds). Advances in Chromatography vol. 25 (1986), Marcel Dekker, New York 139
106. Kirkland J.J., and Henderson J.W. J. Chromatogr. Sci. (1994) 473
107. Nawrocki J., and Buszewski B. J. Chromatogr. 449 (1988) 1
108. Marshall D.B., Stutler K.A., and Lochmüller C.H. J. Chromatogr. Sci. 22 (1984) 217
109. Bayer E., and Paulus A. J. Chromatogr. 400 (1987) 1
110. Unger K.K. Porous Silica (1979), Elsevier, New York
111. Iler R.K. The Chemistry of Silica (1979), Wiley, New York
112. Legrand A.P. The Surface Properties of Silicas (1998), Wiley, New York
113. Chuang I.-S., and Maciel G.E. J. Am. Chem. Soc. 118 (1996) 401
114. Stubbs J.M., and Siepmann J.I. J. Phys. Chem. B 106 (2001) 3968
115. Sadeghi R.R., and Cheng H.-P. J. Chem. Phys. 111 (1999) 2086