메뉴 건너뛰기




Volumn 48, Issue , 2009, Pages 1-55

Understanding the retention mechanism in reversed-phase liquid chromatography: Insights from molecular simulation

Author keywords

[No Author keywords available]

Indexed keywords


EID: 82955248581     PISSN: 00652415     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article
Times cited : (35)

References (161)
  • 1
    • 43949164777 scopus 로고
    • Preface to the special issue on the retention process in reversed-phase liquid chromatography
    • P. W. Carr, D. E. Martire, L. R. Snyder, Preface to the special issue on The Retention Process in Reversed-Phase Liquid Chromatography, J. Chromatogr. A 656 (1993) 1.
    • (1993) J. Chromatogr. A , vol.656 , pp. 1
    • Carr, P.W.1    Martire, D.E.2    Snyder, L.R.3
  • 2
    • 33845183115 scopus 로고
    • The molecular mechanism of retention in reversed phase liquid chromatography
    • J. G. Dorsey, K. A. Dill, The molecular mechanism of retention in reversed phase liquid chromatography, Chem. Rev. 89 (1989) 331-346.
    • (1989) Chem. Rev. , vol.89 , pp. 331-346
    • Dorsey, J.G.1    Dill, K.A.2
  • 3
    • 0032426559 scopus 로고    scopus 로고
    • Retention in reversed-phase chromatography: Partition or adsorption?
    • A. Vailaya, C. Horvath, Retention in reversed-phase chromatography: Partition or adsorption? J. Chromatogr. A 829 (1998) 1-42.
    • (1998) J. Chromatogr. A , vol.829 , pp. 1-42
    • Vailaya, A.1    Horvath, C.2
  • 4
    • 21644446504 scopus 로고    scopus 로고
    • Adsorption mechanism in RPLC, effect of the nature of the organic modifier
    • F. Gritti, G. Guiochon, Adsorption mechanism in RPLC. Effect of the nature of the organic modifier, Anal. Chem. 77 (2005) 4257-4272.
    • (2005) Anal. Chem. , vol.77 , pp. 4257-4272
    • Gritti, F.1    Guiochon, G.2
  • 5
    • 0000318289 scopus 로고
    • The separation of the C12-C18 fatty acids by reversed- phase partition chromatography
    • G. A. Howard, A. J. P. Martin, The separation of the C12-C18 fatty acids by reversed- phase partition chromatography, Biochem. J. 46 (1950) 532-538.
    • (1950) Biochem. J. , vol.46 , pp. 532-538
    • Howard, G.A.1    Martin, A.J.P.2
  • 6
    • 9644257136 scopus 로고    scopus 로고
    • Development of some stationary phases for reversed-phase high- performance liquid chromatography
    • J. J. Kirkland, Development of some stationary phases for reversed-phase high- performance liquid chromatography, J. Chromatogr. A 1060 (2004) 9-21.
    • (2004) J. Chromatogr. A , vol.1060 , pp. 9-21
    • Kirkland, J.J.1
  • 11
    • 0020101520 scopus 로고
    • Interaction indexes for prediction of retention in reversed-phase liquid chromatography
    • P. Jandera, H. Colin, G. Guiochon, Interaction indexes for prediction of retention in reversed-phase liquid chromatography, Anal. Chem. 54 (1982) 435-441.
    • (1982) Anal. Chem. , vol.54 , pp. 435-441
    • Jandera, P.1    Colin, H.2    Guiochon, G.3
  • 13
    • 9644295485 scopus 로고
    • Solvophobic interactions in liquid chromatography with nonpolar stationary phases
    • C. Horvath, W. Melander, I. Molnar, Solvophobic interactions in liquid chromatography with nonpolar stationary phases, J. Chromatogr. 125 (1976) 129-156.
    • (1976) J. Chromatogr , vol.125 , pp. 129-156
    • Horvath, C.1    Melander, W.2    Molnar, I.3
  • 14
    • 49949120541 scopus 로고
    • Enthalpy-entropy compensation in reversed phase chromatography
    • W. Melander, D. E. Campbell, C. Horvath, Enthalpy-entropy compensation in reversed phase chromatography, J. Chromatogr. 158 (1978) 215-225.
    • (1978) J. Chromatogr. , vol.158 , pp. 215-225
    • Melander, W.1    Campbell, D.E.2    Horvath, C.3
  • 15
    • 0031185869 scopus 로고    scopus 로고
    • Solvophobic theory and normalized free energies of nonpolar substances in reversed phase chromatography
    • A. Vailaya, C. Horvath, Solvophobic theory and normalized free energies of nonpolar substances in reversed phase chromatography, J. Phys. Chem. 101 (1997) 5875-5888.
    • (1997) J. Phys. Chem. , vol.101 , pp. 5875-5888
    • Vailaya, A.1    Horvath, C.2
  • 16
    • 0031672892 scopus 로고    scopus 로고
    • Exothermic relationships in liquid chromatography
    • A. Vailaya, C. Horvath, Exothermic relationships in liquid chromatography, J. Phys. Chem. B 102 (1998) 701-718.
    • (1998) J. Phys. Chem. B , vol.102 , pp. 701-718
    • Vailaya, A.1    Horvath, C.2
  • 17
    • 34548596762 scopus 로고    scopus 로고
    • Retention mechanism in reversed-phase liquid chromatography: A molecular prospective
    • J. L. Rafferty, L. Zhang, J. I. Siepmann, M. R. Schure, Retention mechanism in reversed-phase liquid chromatography: A molecular prospective, Anal. Chem. 79 (2007) 6551-6558.
    • (2007) Anal. Chem. , vol.79 , pp. 6551-6558
    • Rafferty, J.L.1    Zhang, L.2    Siepmann, J.I.3    Schure, M.R.4
  • 18
    • 0000096601 scopus 로고    scopus 로고
    • Particle simulation methods in separation science
    • Marcel Dekker, New York
    • M. R. Schure, Particle simulation methods in separation science, Advances in Chromatography: Vol. 39, Marcel Dekker, New York, 1998, pp. 435-441.
    • (1998) Advances in Chromatography , vol.39 , pp. 435-441
    • Schure, M.R.1
  • 27
    • 84987058940 scopus 로고
    • The solvophobic theory for the prediction of molecular conformations and biopolymer bindings in solutions with recent experimental tests
    • O. Sinanoʇlu, The solvophobic theory for the prediction of molecular conformations and biopolymer bindings in solutions with recent experimental tests, Int. J. Quantum Chem. 17 (1980) 381-392.
    • (1980) Int. J. Quantum Chem. , vol.17 , pp. 381-392
    • Sinanoʇlu, O.1
  • 30
    • 33745471151 scopus 로고    scopus 로고
    • Conformation and solvation structure for an isolated n-octadecane chain in water, methanol, and their mixtures
    • L. Sun, J. I. Siepmann, M. R. Schure, Conformation and solvation structure for an isolated n-octadecane chain in water, methanol, and their mixtures, J. Phys. Chem. B 110 (2006) 10519-10525.
    • (2006) J. Phys. Chem. B , vol.110 , pp. 10519-10525
    • Sun, L.1    Siepmann, J.I.2    Schure, M.R.3
  • 31
    • 36148937515 scopus 로고    scopus 로고
    • Monte carlo simulation of an isolated n-octadecane chain solvated in water-acetonitrile mixtures
    • L. Sun, J. I. Siepmann, M. R. Schure, Monte Carlo simulation of an isolated n-octadecane chain solvated in water-acetonitrile mixtures, J. Chem. Theory Comput. 3 (2007) 350-357.
    • (2007) J. Chem. Theory Comput. , vol.3 , pp. 350-357
    • Sun, L.1    Siepmann, J.I.2    Schure, M.R.3
  • 32
    • 33644902649 scopus 로고    scopus 로고
    • Microscopic structure and solvation in dry and wet octanol
    • B. Chen, J. I. Siepmann, Microscopic structure and solvation in dry and wet octanol, J. Phys. Chem. B 110 (2006) 3555-3563.
    • (2006) J. Phys. Chem. B , vol.110 , pp. 3555-3563
    • Chen, B.1    Siepmann, J.I.2
  • 33
    • 42449132317 scopus 로고    scopus 로고
    • Excited state hydrogen bond dynamics: Coumarin 102 in acetonitrile: Water binary mixtures
    • N. P. Wells, M. J. McGrath, J. I. Siepmann, D. F. Underwood, D. A. Blank, Excited state hydrogen bond dynamics: Coumarin 102 in acetonitrile:water binary mixtures, J. Phys. Chem. A 112 (2008) 2511-2514.
    • (2008) J. Phys. Chem. A , vol.112 , pp. 2511-2514
    • Wells, N.P.1    McGrath, M.J.2    Siepmann, J.I.3    Underwood, D.F.4    Blank, D.A.5
  • 34
    • 0037120877 scopus 로고    scopus 로고
    • Vapor-liquid interfacial properties of mutually saturated water/1-butanol solutions
    • B. Chen, J. I. Siepmann, M. L. Klein, Vapor-liquid interfacial properties of mutually saturated water/1-butanol solutions, J. Am. Chem. Soc. 124 (2002) 12232-12237.
    • (2002) J. Am. Chem. Soc. , vol.124 , pp. 12232-12237
    • Chen, B.1    Siepmann, J.I.2    Klein, M.L.3
  • 35
    • 0000849805 scopus 로고
    • Performance and selected applications of a new range of chemically bonded packing materials in high-performance liquid chromatography
    • J. H. Knox, A. Pryde, Performance and selected applications of a new range of chemically bonded packing materials in high-performance liquid chromatography, J. Chromatogr. 112 (1976) 171-188.
    • (1976) J. Chromatogr. , vol.112 , pp. 171-188
    • Knox, J.H.1    Pryde, A.2
  • 36
    • 0001423318 scopus 로고
    • Examination of five commercially available liquid chromatographic reversed phases (including the nature of the solute solvent-stationary phase interactions associated with them)
    • R. P. W. Scott, P. Kucera, Examination of five commercially available liquid chromatographic reversed phases (including the nature of the solute solvent-stationary phase interactions associated with them), J. Chromatogr. 142 (1977) 213-232.
    • (1977) J. Chromatogr. , vol.142 , pp. 213-232
    • Scott, R.P.W.1    Kucera, P.2
  • 37
    • 0001786144 scopus 로고
    • Reversed-phase ion-pair chromatography of naphthaleneacetic acid derivatives with water and an organic modifier as the mobile phase
    • D. Westerlund, A. Theodorsen, Reversed-phase ion-pair chromatography of naphthaleneacetic acid derivatives with water and an organic modifier as the mobile phase, J. Chromatogr. 144 (1977) 27-37.
    • (1977) J. Chromatogr. , vol.144 , pp. 27-37
    • Westerlund, D.1    Theodorsen, A.2
  • 38
    • 0343998771 scopus 로고
    • Some aspects of ionexchange chromatography employing adsorbed ion exchangers on reversed-phase columns
    • R. P. W. Scott, P. Kucera, Some aspects of ionexchange chromatography employing adsorbed ion exchangers on reversed-phase columns, J. Chromatogr. 175 (1979) 51-63.
    • (1979) J. Chromatogr. , vol.175 , pp. 51-63
    • Scott, R.P.W.1    Kucera, P.2
  • 39
    • 0000373206 scopus 로고
    • Retention behavior of carboxylic acids and their quaternary ammonium ion pairs in reversed phase chromatography with acetonitrile as organic modifier in the mobile phase
    • A. Tilly-Melin, Y. Askemark, K.-G.Wahlund, G. Schill, Retention behavior of carboxylic acids and their quaternary ammonium ion pairs in reversed phase chromatography with acetonitrile as organic modifier in the mobile phase, Anal. Chem. 51 (1979) 976-983.
    • (1979) Anal. Chem. , vol.51 , pp. 976-983
    • Tilly-Melin, A.1    Askemark, Y.2    Wahlund K.-g.3    Schill, G.4
  • 40
    • 0025369092 scopus 로고
    • Novel, highly deactivated reversed-phase for basic compounds
    • T. L. Ascah, B. Feibush, Novel, highly deactivated reversed-phase for basic compounds, J. Chromatogr. 506 (1990) 357-369.
    • (1990) J. Chromatogr. , vol.506 , pp. 357-369
    • Ascah, T.L.1    Feibush, B.2
  • 41
    • 0035853584 scopus 로고    scopus 로고
    • Development of new urea functionalized silica stationary phases, characterization and chromatographic performance
    • C. R. Silva, I. C. S. F. Jardim, C. Airoldi, Development of new urea functionalized silica stationary phases. Characterization and chromatographic performance, J. Chromatogr. A 913 (2001) 65-73.
    • (2001) J. Chromatogr. A , vol.913 , pp. 65-73
    • Silva, C.R.1    Jardim, I.C.S.F.2    Airoldi, C.3
  • 43
    • 23044452534 scopus 로고    scopus 로고
    • Chromatographic classification and comparison of commercially available reversed-phase liquid chromatographic columns containing polar embedded group/amino endcappings using principal component analysis
    • M. R. Euerby, P. Petersson, Chromatographic classification and comparison of commercially available reversed-phase liquid chromatographic columns containing polar embedded group/amino endcappings using principal component analysis, J. Chromatogr. A 1088 (2005) 1-15.
    • (2005) J. Chromatogr. A , vol.1088 , pp. 1-15
    • Euerby, M.R.1    Petersson, P.2
  • 44
    • 0001409336 scopus 로고
    • Unified theory of retention and selectivity in liquid chromatography 2. Reversed-phase liquid chromatography with chemically bonded phases
    • D. E. Martire, R. E. Boehm, Unified theory of retention and selectivity in liquid chromatography 2. Reversed-phase liquid chromatography with chemically bonded phases, J. Phys. Chem. 87 (1983) 1045-1062.
    • (1983) J. Phys. Chem. , vol.87 , pp. 1045-1062
    • Martire, D.E.1    Boehm, R.E.2
  • 46
    • 0000783506 scopus 로고
    • Partitioning and adsorption of chain molecules at chemically modifed surfaces in reversed-phase liquid chromatography
    • M. R. Bohmer, L. K. Koopal, R. Tijssen, Partitioning and adsorption of chain molecules at chemically modifed surfaces in reversed-phase liquid chromatography, J. Phys. Chem. 95 (1991) 6285-6297.
    • (1991) J. Phys. Chem. , vol.95 , pp. 6285-6297
    • Bohmer, M.R.1    Koopal, L.K.2    Tijssen, R.3
  • 47
    • 0027881697 scopus 로고
    • Lattice models for the description of partitioning/adsorption and retention in reversed-phase liquid chromatography, including surface and shape effects
    • R. Tijssen, P. J. Schoenmakers, M. R. Bohmer, L. K. Koopal, H. A. H. Billiet, Lattice models for the description of partitioning/adsorption and retention in reversed-phase liquid chromatography, including surface and shape effects, J. Chromatogr. A 656 (1993) 135-196.
    • (1993) J. Chromatogr. A , vol.656 , pp. 135-196
    • Tijssen, R.1    Schoenmakers, P.J.2    Bohmer, M.R.3    Koopal, L.K.4    Billiet, H.A.H.5
  • 49
    • 0025942793 scopus 로고
    • UNIFAC model as a heuristic guide for estimating retention in chromatography
    • J. H. Park, J. E. Lee, M. D. Jang, J.-J. Li, P. W. Carr, UNIFAC model as a heuristic guide for estimating retention in chromatography, J. Chromatogr. 586 (1991) 1-9.
    • (1991) J. Chromatogr. , vol.586 , pp. 1-9
    • Park, J.H.1    Lee, J.E.2    Jang, M.D.3    Li, J.-J.4    Carr, P.W.5
  • 50
    • 0027848677 scopus 로고
    • UNIFAC model as a heuristic guide for estimating retention in reversed-phase liquid chromatography
    • J. H. Park, M. D. Jang, J. J. Chae, H. C. Kim, J. K. Suh, UNIFAC model as a heuristic guide for estimating retention in reversed-phase liquid chromatography, J. Chromatogr. 656 (1993) 69-79.
    • (1993) J. Chromatogr. , vol.656 , pp. 69-79
    • Park, J.H.1    Jang, M.D.2    Chae, J.J.3    Kim, H.C.4    Suh, J.K.5
  • 51
    • 0344305555 scopus 로고    scopus 로고
    • Solvent strength parameters and retention factors in pure water using UNIFAC-predicted activity coefficients
    • J. H. Park, Y. J. Jung, M. F. Vitha, P. W. Carr, Solvent strength parameters and retention factors in pure water using UNIFAC-predicted activity coefficients, Ind. Eng. Chem. 42 (2003) 6320-6330.
    • (2003) Ind. Eng. Chem. , vol.42 , pp. 6320-6330
    • Park, J.H.1    Jung, Y.J.2    Vitha, M.F.3    Carr, P.W.4
  • 52
    • 0027853054 scopus 로고
    • Revisionist look at solvophobic driving forces in reversed-phase liquid chromatography
    • P. W. Carr, J. Li, A. J. Dallas, D. I. Eikens, L. C. Tan, Revisionist look at solvophobic driving forces in reversed-phase liquid chromatography, J. Chromatogr. A 656 (1993) 113-133.
    • (1993) J. Chromatogr. A , vol.656 , pp. 113-133
    • Carr, P.W.1    Li, J.2    Dallas, A.J.3    Eikens, D.I.4    Tan, L.C.5
  • 53
    • 0034669156 scopus 로고    scopus 로고
    • A study of the enthalpy and entropy contributions of the stationary phase in reversed-phase liquid chromatography
    • R. P. J. Ratatunga, P. W. Carr, A study of the enthalpy and entropy contributions of the stationary phase in reversed-phase liquid chromatography, Anal. Chem. 72 (2000) 5679-5692.
    • (2000) Anal. Chem. , vol.72 , pp. 5679-5692
    • Ratatunga, R.P.J.1    Carr, P.W.2
  • 54
    • 0000964488 scopus 로고
    • Thermodynamic study of the marked differences between acetonitrile/water and methanol/water mobile-phase systems in reversed-phase liquid chromatography
    • A. Alvarez-Zepeda, B. N. Barman, D. E. Martire, Thermodynamic study of the marked differences between acetonitrile/water and methanol/water mobile-phase systems in reversed-phase liquid chromatography, Anal. Chem. 64 (1992) 1978-1984.
    • (1992) Anal. Chem. , vol.64 , pp. 1978-1984
    • Alvarez-Zepeda, A.1    Barman, B.N.2    Martire, D.E.3
  • 55
    • 0025158996 scopus 로고
    • Study of partition models in reversed-phase liquid chromatography based on measured mobile phase solute activity coefficients
    • W. J. Cheong, P. W. Carr, Study of partition models in reversed-phase liquid chromatography based on measured mobile phase solute activity coefficients, J. Chromatogr. 499 (1990) 373-393.
    • (1990) J. Chromatogr. , vol.499 , pp. 373-393
    • Cheong, W.J.1    Carr, P.W.2
  • 56
    • 0035829929 scopus 로고    scopus 로고
    • Simulation studies of retention in isotropic or oriented liquid n-octadecane
    • C. D. Wick, J. I. Siepmann, M. R. Schure, Simulation studies of retention in isotropic or oriented liquid n-octadecane, J. Phys. Chem. B 105 (2001) 10961-10966.
    • (2001) J. Phys. Chem. B , vol.105 , pp. 10961-10966
    • Wick, C.D.1    Siepmann, J.I.2    Schure, M.R.3
  • 59
    • 0033746537 scopus 로고    scopus 로고
    • The chemical meaning of the standard free energy of transfer: Use of van der waals' equation of state to unravel the interplay between free volume, volume entropy, and the role of standard states
    • M. Vitha, P. W. Carr, The chemical meaning of the standard free energy of transfer: Use of van der Waals' equation of state to unravel the interplay between free volume, volume entropy, and the role of standard states, J. Phys. Chem. 104 (2000) 5343-4349.
    • (2000) J. Phys. Chem. , vol.104 , pp. 4349-5343
    • Vitha, M.1    Carr, P.W.2
  • 60
    • 0000064401 scopus 로고
    • Possibility and consequences of using different concentration scales in the study of solution thermodynamics by gas-liquid chromatography
    • R. C. Castells, Possibility and consequences of using different concentration scales in the study of solution thermodynamics by gas-liquid chromatography, J. Chromatogr. 350 (1985) 339-351.
    • (1985) J. Chromatogr. , vol.350 , pp. 339-351
    • Castells, R.C.1
  • 61
    • 0001182242 scopus 로고
    • Concurrent solution and adsorption phenomena in chromatography. I. General considerations
    • J. R. Conder, D. C. Locke, J. H. Purnell, Concurrent solution and adsorption phenomena in chromatography. I. General considerations, J. Phys. Chem. 73 (1969) 700-708.
    • (1969) J. Phys. Chem. , vol.73 , pp. 700-708
    • Conder, J.R.1    Locke, D.C.2    Purnell, J.H.3
  • 62
    • 0004054119 scopus 로고
    • Vol. 56 of Chromatographic Science Series, Marcel Dekker, New York
    • V. G. Berezkin, Gas-Liquid-solid Chromatography, Vol. 56 of Chromatographic Science Series, Marcel Dekker, New York, 1991.
    • (1991) Gas-Liquid-solid Chromatography
    • Berezkin, V.G.1
  • 63
    • 0037100590 scopus 로고    scopus 로고
    • Molecular simulation of concurrent gas- liquid interfacial adsorption and partitioning in gas-liquid chromatography
    • C. D.Wick, J. I. Siepmann, M. R. Schure, Molecular simulation of concurrent gas- liquid interfacial adsorption and partitioning in gas-liquid chromatography, Anal. Chem. 74(14) (2002) 3518-3524.
    • (2002) Anal. Chem. , vol.74 , Issue.14 , pp. 3518-3524
    • Wick, C.D.1    Siepmann, J.I.2    Schure, M.R.3
  • 64
    • 0001177923 scopus 로고
    • Origin and migration of oil
    • E. G. Baker, Origin and migration of oil, Science 129 (1959) 871-874.
    • (1959) Science , vol.129 , pp. 871-874
    • Baker, E.G.1
  • 65
    • 0016079406 scopus 로고
    • Solubility of higher-molecular weight n-paraffins in distilled and seawater
    • C. Sutton, J. A. Calder, Solubility of higher-molecular weight n-paraffins in distilled and seawater, Environ. Sci. and Technol. 8 (1974) 654-657.
    • (1974) Environ. Sci. and Technol. , vol.8 , pp. 654-657
    • Sutton, C.1    Calder, J.A.2
  • 66
    • 0033558717 scopus 로고    scopus 로고
    • Thermodynamic analysis of the mutual solubilities of normal alkanes and water
    • C. Tsonopoulos, Thermodynamic analysis of the mutual solubilities of normal alkanes and water, Fluid Phase Equil. 156 (1999) 21-33.
    • (1999) Fluid Phase Equil , vol.156 , pp. 21-33
    • Tsonopoulos, C.1
  • 68
    • 20444479415 scopus 로고    scopus 로고
    • A molecular simulation study of the bonded-phase structure in reversed-phase liquid chromatography with neat aqueous solvent
    • L. Zhang, L. Sun, J. I. Siepmann, M. R. Schure, A molecular simulation study of the bonded-phase structure in reversed-phase liquid chromatography with neat aqueous solvent, J. Chromatogr. A 1079 (1-2) (2005) 127-135.
    • (2005) J. Chromatogr. A , vol.1079 , Issue.1-2 , pp. 127-135
    • Zhang, L.1    Sun, L.2    Siepmann, J.I.3    Schure, M.R.4
  • 69
    • 33747788116 scopus 로고    scopus 로고
    • Chain conformation and solvent partitioning in reversed-phase liquid chromatography: Monte carlo simulations for various water/methanol concentrations
    • L. Zhang, J. L. Rafferty, J. I. Siepmann, B. Chen, M. R. Schure, Chain conformation and solvent partitioning in reversed-phase liquid chromatography: Monte Carlo simulations for various water/methanol concentrations, J. Chromatogr. A 1126 (2006) 219-231.
    • (2006) J. Chromatogr. A , vol.1126 , pp. 219-231
    • Zhang, L.1    Rafferty, J.L.2    Siepmann, J.I.3    Chen, B.4    Schure, M.R.5
  • 70
    • 49549110557 scopus 로고    scopus 로고
    • Molecular-level comparison of alkylsilane and polar-embedded reversed-phase liquid chromatography systems
    • J. L. Rafferty, J. I. Siepmann, M. R. Schure, Molecular-level comparison of alkylsilane and polar-embedded reversed-phase liquid chromatography systems, Anal. Chem. 80 (2008) 6214-6221.
    • (2008) Anal. Chem. , vol.80 , pp. 6214-6221
    • Rafferty, J.L.1    Siepmann, J.I.2    Schure, M.R.3
  • 71
    • 49549106661 scopus 로고    scopus 로고
    • Influence of bonded-phase coverage in reversed-phase liquid chromatography via molecular simulation. 1. Effects on chain conformation and interfacial properties
    • J. L. Rafferty, J. I. Siepmann, M. R. Schure, Influence of bonded-phase coverage in reversed-phase liquid chromatography via molecular simulation. 1. Effects on chain conformation and interfacial properties, J. Chromatogr. A 1204 (2008) 11-19.
    • (2008) J. Chromatogr. A , vol.1204 , pp. 11-19
    • Rafferty, J.L.1    Siepmann, J.I.2    Schure, M.R.3
  • 72
    • 49549093801 scopus 로고    scopus 로고
    • Influence of bonded-phase coverage in reversed-phase liquid chromatography via molecular simulation. 2. Effects on solute retention
    • J. L. Rafferty, J. I. Siepmann, M. R. Schure, Influence of bonded-phase coverage in reversed-phase liquid chromatography via molecular simulation. 2. Effects on solute retention, J. Chromatogr. A 1204 (2008) 20-27.
    • (2008) J. Chromatogr. A , vol.1204 , pp. 20-27
    • Rafferty, J.L.1    Siepmann, J.I.2    Schure, M.R.3
  • 74
    • 60649084637 scopus 로고    scopus 로고
    • The effects of chain length, embedded polar groups, pressure, and pore shape on structure and retention in reversed-phase liquid-chromatography: Molecular-level insights from monte carlo simulations
    • J. L. Rafferty, J. I. Siepmann, M. R. Schure, The effects of chain length, embedded polar groups, pressure, and pore shape on structure and retention in reversed-phase liquid-chromatography: Molecular-level insights from Monte Carlo simulations, J. Chromatogr. A 1216 (2009) 2320-2331.
    • (2009) J. Chromatogr. A , vol.1216 , pp. 2320-2331
    • Rafferty, J.L.1    Siepmann, J.I.2    Schure, M.R.3
  • 76
    • 0035880551 scopus 로고    scopus 로고
    • Surface coverages of bonded-phase ligands on silica: A computational study
    • N. D. Zhuravlev, J. I. Siepmann, M. R. Schure, Surface coverages of bonded-phase ligands on silica: A computational study, Anal. Chem. 73 (2001) 4006-4011.
    • (2001) Anal. Chem. , vol.73 , pp. 4006-4011
    • Zhuravlev, N.D.1    Siepmann, J.I.2    Schure, M.R.3
  • 77
    • 2442651724 scopus 로고    scopus 로고
    • Simulation studies on the effects of mobile phase modification in liquid chromatography
    • C. D.Wick, J. I. Siepmann, M. R. Schure, Simulation studies on the effects of mobile phase modification in liquid chromatography, Anal. Chem. 76 (2004) 2886-2892.
    • (2004) Anal. Chem. , vol.76 , pp. 2886-2892
    • Wick, C.D.1    Siepmann, J.I.2    Schure, M.R.3
  • 79
    • 0030243884 scopus 로고    scopus 로고
    • Lateral diffusion of molecules partitioned into silica-bound alkyl chains: Influence of chain length and bonding density
    • R. L. Hansen, J. M. Harris, Lateral diffusion of molecules partitioned into silica-bound alkyl chains: Influence of chain length and bonding density, Anal. Chem. 68 (1996) 2879-2884.
    • (1996) Anal. Chem. , vol.68 , pp. 2879-2884
    • Hansen, R.L.1    Harris, J.M.2
  • 80
    • 0036828737 scopus 로고    scopus 로고
    • Structure-function relationships in high-density octadecylsilane stationary phases by raman spectroscopy. 2. Effect of common mobile-phase solvents
    • M. W. Ducey, C. J. Orendorff, J. E. Pemberton, L. C. Sander, Structure-function relationships in high-density octadecylsilane stationary phases by Raman spectroscopy. 2. Effect of common mobile-phase solvents, Anal. Chem. 74 (2002) 5585-5592.
    • (2002) Anal. Chem. , vol.74 , pp. 5585-5592
    • Ducey, M.W.1    Orendorff, C.J.2    Pemberton, J.E.3    Sander, L.C.4
  • 81
    • 0038441937 scopus 로고    scopus 로고
    • Adsorption and diffusion of single molecules at chromatographic interfaces
    • M. J. Wirth, D. J. Swinton, M. D. Ludes, Adsorption and diffusion of single molecules at chromatographic interfaces, J. Phys. Chem. B 107 (2003) 6258-6268.
    • (2003) J. Phys. Chem. B , vol.107 , pp. 6258-6268
    • Wirth, M.J.1    Swinton, D.J.2    Ludes, M.D.3
  • 82
    • 21244440684 scopus 로고    scopus 로고
    • Order and disorder in alkyl stationary phases
    • L. C. Sander, K. A. Lippa, S. A. Wise, Order and disorder in alkyl stationary phases, Anal. Bioanal. Chem. 382 (2005) 646-668.
    • (2005) Anal. Bioanal. Chem. , vol.382 , pp. 646-668
    • Sander, L.C.1    Lippa, K.A.2    Wise, S.A.3
  • 83
    • 19344369416 scopus 로고    scopus 로고
    • Mechanism of retention loss when C8 and C18 HPLC columns are used with highly aqueous mobile phases
    • T. H. Walter, P. Iraneta, M. Capparella, Mechanism of retention loss when C8 and C18 HPLC columns are used with highly aqueous mobile phases, J. Chromatogr. A 1075 (2005) 177-183.
    • (2005) J. Chromatogr. A , vol.1075 , pp. 177-183
    • Walter, T.H.1    Iraneta, P.2    Capparella, M.3
  • 86
    • 0035853602 scopus 로고    scopus 로고
    • Interpretation of the excess adsorption isotherms of organic eluent components on the surface of reversed-phase adsorbents: Effect on the analyte retention
    • Y. V. Kazakevich, R. LoBrutto, F. Chan, T. Patel, Interpretation of the excess adsorption isotherms of organic eluent components on the surface of reversed-phase adsorbents: Effect on the analyte retention, J. Chromatogr. A 913 (2001) 75-87.
    • (2001) J. Chromatogr. A , vol.913 , pp. 75-87
    • Kazakevich, Y.V.1    Lo Brutto, R.2    Chan, F.3    Patel, T.4
  • 87
    • 0001938256 scopus 로고
    • Molecular dynamics of liquid chromatography: Chain and solvent structure visualization
    • Pesek J. J. Leigh I. E. (eds.), Royal Society of Chemistry, Cambridge
    • M. R. Schure, Molecular dynamics of liquid chromatography: Chain and solvent structure visualization, in Pesek J. J., Leigh I. E. (eds.) Chemically Modified Surfaces, Royal Society of Chemistry, Cambridge, 1994, pp. 181-189.
    • (1994) Chemically Modified Surfaces , pp. 181-189
    • Schure, M.R.1
  • 88
    • 0346455770 scopus 로고    scopus 로고
    • Column selectivity in reversed-phase liquid chromatography vi. Columns with embedded or end-capping polar groups
    • N. S. Wilson, J. Gilroy, J. W. Dolan, L. R. Snyder, Column selectivity in reversed-phase liquid chromatography VI. Columns with embedded or end-capping polar groups, J. Chromatogr. A 1026 (2004) 91-100.
    • (2004) J. Chromatogr. A , vol.1026 , pp. 91-100
    • Wilson, N.S.1    Gilroy, J.2    Dolan, J.W.3    Snyder, L.R.4
  • 89
    • 0037204630 scopus 로고    scopus 로고
    • Characterization and comparison of the chromatographic performance of conventional, polar-embedded, and polar-endcapped reversed phase liquid chromatography stationary phases
    • J. Layne, Characterization and comparison of the chromatographic performance of conventional, polar-embedded, and polar-endcapped reversed phase liquid chromatography stationary phases, J. Chromatogr. A 957 (2002) 149-164.
    • (2002) J. Chromatogr. A , vol.957 , pp. 149-164
    • Layne, J.1
  • 90
    • 34548021913 scopus 로고    scopus 로고
    • Measurement of mobile-phase volume in reversed-phase liquid chromatography and evaluation of the composition of liquid layer formed by solvation of packing materials
    • M. Shibukawa, Y. Takazawa, K. Saitoh, Measurement of mobile-phase volume in reversed-phase liquid chromatography and evaluation of the composition of liquid layer formed by solvation of packing materials, Anal. Chem. 79 (2007) 6279-6286.
    • (2007) Anal. Chem. , vol.79 , pp. 6279-6286
    • Shibukawa, M.1    Takazawa, Y.2    Saitoh, K.3
  • 91
    • 0001078191 scopus 로고    scopus 로고
    • A molecular dynamics study of a reversed-phase liquid chromatography model
    • J. T. Slusher, R. D. Mountain, A molecular dynamics study of a reversed-phase liquid chromatography model, J. Phys. Chem. B 103 (1999) 1354-1362.
    • (1999) J. Phys. Chem. B , vol.103 , pp. 1354-1362
    • Slusher, J.T.1    Mountain, R.D.2
  • 92
    • 0001223624 scopus 로고
    • Molecular dynamics of tethered alkanes: Temperature-dependent behavior in a high density chromatographic system
    • S. J. Klatte, T. L. Beck, Molecular dynamics of tethered alkanes: Temperature-dependent behavior in a high density chromatographic system, J. Phys. Chem. 97 (1993) 5727-5734.
    • (1993) J. Phys. Chem. , vol.97 , pp. 5727-5734
    • Klatte, S.J.1    Beck, T.L.2
  • 93
    • 0028081986 scopus 로고
    • High-performance liquid chromatography of amino acids, peptides and proteins., cxxv. Molecular dynamics simulation of n-butyl chains chemically bound to silica-based reversed phase high performance liquid chromatography sorbents
    • I. Yarovsky, I. Yu, M.-I. Aguilar, M. T. W. Hearn, High-performance liquid chromatography of amino acids, peptides and proteins. CXXV. Molecular dynamics simulation of n-butyl chains chemically bound to silica-based reversed phase high performance liquid chromatography sorbents, J. Chromatogr. 660 (1994) 75-84.
    • (1994) J. Chromatogr. , vol.660 , pp. 75-84
    • Yarovsky, I.1    Yu, I.2    Aguilar, M.-I.3    Hearn, M.T.W.4
  • 94
    • 0000590448 scopus 로고
    • Influence of the chain length and surface density on the conformation and mobility of n-alkyl ligands chemically immobilized onto a silica surface
    • I. Yarovsky, M.-I. Aguilar, M. T. W. Hearn, Influence of the chain length and surface density on the conformation and mobility of n-alkyl ligands chemically immobilized onto a silica surface, Anal. Chem. 67 (1995) 2145-2153.
    • (1995) Anal. Chem. , vol.67 , pp. 2145-2153
    • Yarovsky, I.1    Aguilar, M.-I.2    Hearn, M.T.W.3
  • 95
    • 0001590331 scopus 로고
    • Molecular dynamics simulations of tethered alkane chromatographic stationary phases
    • S. J. Klatte, T. L. Beck, Molecular dynamics simulations of tethered alkane chromatographic stationary phases, J. Phys. Chem. 99 (1995) 16024-16032.
    • (1995) J. Phys. Chem. , vol.99 , pp. 16024-16032
    • Klatte, S.J.1    Beck, T.L.2
  • 96
    • 84929231199 scopus 로고
    • (1966) by I. T. Yarovsky, M.-I. Aguilar and M. T. W. Hearn, Anal. Chem. 68 (1996) 1974-1975
    • T. L. Beck, Comment on Anal. Chem. 68, 1973 (1966) by I. T. Yarovsky, M.-I. Aguilar and M. T. W. Hearn, Anal. Chem. 68 (1996) 1974-1975.
    • (1973) Comment on Anal. Chem. , vol.68
    • Beck, T.L.1
  • 97
    • 0030568441 scopus 로고    scopus 로고
    • Microscopic simulation of solute transfer in reversed-phase liquid chromatography
    • S. J. Klatte, T. L. Beck, Microscopic simulation of solute transfer in reversed-phase liquid chromatography, J. Phys. Chem. 100 (1996) 5931-5934.
    • (1996) J. Phys. Chem. , vol.100 , pp. 5931-5934
    • Klatte, S.J.1    Beck, T.L.2
  • 98
    • 0031385968 scopus 로고    scopus 로고
    • Molecular simulation of peptide interactions with an rp-hplc sorbent
    • I. Yarovsky, M. T. W. Hearn, M.-I. Aguilar, Molecular simulation of peptide interactions with an RP-HPLC sorbent, J. Phys. Chem. B 101 (1997) 10962-10970.
    • (1997) J. Phys. Chem. B , vol.101 , pp. 10962-10970
    • Yarovsky, I.1    Hearn, M.T.W.2    Aguilar, M.-I.3
  • 99
  • 100
    • 7944225314 scopus 로고    scopus 로고
    • Characterization of the microscopic surface structure of the octadecylsilica stationary phase using a molecular dynamics simulation
    • K. Ban, Y. Saito, K. Jinno, Characterization of the microscopic surface structure of the octadecylsilica stationary phase using a molecular dynamics simulation, Anal. Sci. 20 (2004) 1403-1408.
    • (2004) Anal. Sci. , vol.20 , pp. 1403-1408
    • Ban, K.1    Saito, Y.2    Jinno, K.3
  • 101
    • 17744369715 scopus 로고    scopus 로고
    • Molecular-dynamics simulation for the characterization of liquid chromatography stationary phase: Effect of temperature
    • K. Ban, Y. Saito, K. Jinno, Molecular-dynamics simulation for the characterization of liquid chromatography stationary phase: Effect of temperature, Anal. Sci. 21 (2005) 397-402.
    • (2005) Anal. Sci. , vol.21 , pp. 397-402
    • Ban, K.1    Saito, Y.2    Jinno, K.3
  • 102
    • 29244476070 scopus 로고    scopus 로고
    • Molecular dynamics simulation of alkylsilane stationary-phase order and disorder. 1. Effects of surface coverage and bonding density
    • K. A. Lippa, L. C. Sander, R. D. Mountain, Molecular dynamics simulation of alkylsilane stationary-phase order and disorder. 1. Effects of surface coverage and bonding density, Anal. Chem. 77 (2005) 7852-7861.
    • (2005) Anal. Chem. , vol.77 , pp. 7852-7861
    • Lippa, K.A.1    Sander, L.C.2    Mountain, R.D.3
  • 103
    • 29244469110 scopus 로고    scopus 로고
    • Molecular dynamics simulation of alkylsilane stationary-phase order and disorder. 2. Effects of temperature and chain length
    • K. A. Lippa, L. C. Sander, R. D. Mountain, Molecular dynamics simulation of alkylsilane stationary-phase order and disorder. 2. Effects of temperature and chain length, Anal. Chem. 77 (2005) 7862-7871.
    • (2005) Anal. Chem. , vol.77 , pp. 7862-7871
    • Lippa, K.A.1    Sander, L.C.2    Mountain, R.D.3
  • 104
    • 33749317497 scopus 로고    scopus 로고
    • Solvation of the whelk-O1 chiral stationary phase: A molecular dynamics study
    • C. F. Zhao, N. M. Cann, Solvation of the Whelk-O1 chiral stationary phase: A molecular dynamics study, J. Chromatogr. A 1131 (2006) 110-129.
    • (2006) J. Chromatogr. A , vol.1131 , pp. 110-129
    • Zhao, C.F.1    Cann, N.M.2
  • 105
    • 34247232580 scopus 로고    scopus 로고
    • The docking of chiral epoxides on the whelk-O1 stationary phase: A molecular dynamics study
    • C. F. Zhao, N. M. Cann, The docking of chiral epoxides on the Whelk-O1 stationary phase: A molecular dynamics study, J. Chromatogr. A 1149 (2007) 197-218.
    • (2007) J. Chromatogr. A , vol.1149 , pp. 197-218
    • Zhao, C.F.1    Cann, N.M.2
  • 106
    • 41849147190 scopus 로고    scopus 로고
    • Molecular dynamics study of chiral recognition for the whelk-O1 chiral stationary phase
    • C. F. Zhao, N.M. Cann, Molecular dynamics study of chiral recognition for the Whelk-O1 chiral stationary phase, Anal. Chem. 80 (2008) 2426-2438.
    • (2008) Anal. Chem. , vol.80 , pp. 2426-2438
    • Zhao, C.F.1    Cann, N.M.2
  • 107
    • 34548546715 scopus 로고    scopus 로고
    • Adsorption of acridine orange at a C8, 18/water/acetonitrile interface
    • A. Fouqueau, M. Meuwly, R. J. Bemish, Adsorption of acridine orange at a C8, 18/water/acetonitrile interface, J. Phys. Chem. B 111 (2007) 10208-10216.
    • (2007) J. Phys. Chem. B , vol.111 , pp. 10208-10216
    • Fouqueau, A.1    Meuwly, M.2    Bemish, R.J.3
  • 108
    • 0028442194 scopus 로고
    • Lateral diffusion of an adsorbate at a chromatographic C18/water interface
    • S. L. Zulli, J. M. Kovaleski, R. Zhu, J. M. Harris, M. J. Wirth, Lateral diffusion of an adsorbate at a chromatographic C18/water interface, Anal. Chem. 66 (1994) 1708-1712.
    • (1994) Anal. Chem. , vol.66 , pp. 1708-1712
    • Zulli, S.L.1    Kovaleski, J.M.2    Zhu, R.3    Harris, J.M.4    Wirth, M.J.5
  • 109
    • 0001500394 scopus 로고
    • Adsorbate reorientation at a water/(octadecylsilyl)silica interface
    • M. J. Wirth, J. D. Burbage, Adsorbate reorientation at a water/(octadecylsilyl)silica interface, Anal. Chem. 63 (1991) 1311-1317.
    • (1991) Anal. Chem. , vol.63 , pp. 1311-1317
    • Wirth, M.J.1    Burbage, J.D.2
  • 110
    • 28344445824 scopus 로고
    • Effect of wetting on the reorientation of acridine orange at the interface of water and a hydrophobic surface
    • J. D. Burbage, M. J. Wirth, Effect of wetting on the reorientation of acridine orange at the interface of water and a hydrophobic surface, J. Phys. Chem. 96 (1992) 5943-5948.
    • (1992) J. Phys. Chem. , vol.96 , pp. 5943-5948
    • Burbage, J.D.1    Wirth, M.J.2
  • 111
    • 28344432582 scopus 로고
    • Reorientation of acridine orange at liquid alkane/water interface
    • M. J. Wirth, J. D. Burbage, Reorientation of acridine orange at liquid alkane/water interface, J. Phys. Chem. 96 (1992) 9022-9025.
    • (1992) J. Phys. Chem. , vol.96 , pp. 9022-9025
    • Wirth, M.J.1    Burbage, J.D.2
  • 112
    • 0031192515 scopus 로고    scopus 로고
    • Lateral diffusion of an adsorbate at chromatographic octadecylsiloxane/water interfaces of varying hydrocarbon density
    • J. M. Kovaleski, M. J. Wirth, Lateral diffusion of an adsorbate at chromatographic octadecylsiloxane/water interfaces of varying hydrocarbon density, J. Phys. Chem. 101 (1997) 5545-5548.
    • (1997) J. Phys. Chem. , vol.101 , pp. 5545-5548
    • Kovaleski, J.M.1    Wirth, M.J.2
  • 117
    • 34547725670 scopus 로고    scopus 로고
    • Vapor-liquid equilibria of water from first principles: Comparison of density functionals and basis sets
    • M. J. McGrath, J. I. Siepmann, I.-F. W. Kuo, C. J. Mundy, Vapor-liquid equilibria of water from first principles: Comparison of density functionals and basis sets, Mol. Phys. 104 (2006) 3619-3626.
    • (2006) Mol. Phys. , vol.104 , pp. 3619-3626
    • McGrath, M.J.1    Siepmann, J.I.2    Kuo, I.-F.W.3    Mundy, C.J.4
  • 118
    • 0001061046 scopus 로고    scopus 로고
    • Transferable potentials for phase equilibria. 1. United- Atom description of n-alkanes
    • M. G. Martin, J. I. Siepmann, Transferable potentials for phase equilibria. 1. United- Atom description of n-alkanes, J. Phys. Chem. B 102 (1998) 2569-2577.
    • (1998) J. Phys. Chem. B , vol.102 , pp. 2569-2577
    • Martin, M.G.1    Siepmann, J.I.2
  • 119
    • 0000013131 scopus 로고    scopus 로고
    • Novel configurational-bias monte carlo method for branched molecules. Transferable potentials for phase equilibria. 2. United-atom description of branched alkanes
    • M. G. Martin, J. I. Siepmann, Novel configurational-bias Monte Carlo method for branched molecules. Transferable potentials for phase equilibria. 2. United-atom description of branched alkanes, J. Phys. Chem. B 103 (1999) 4508-4517.
    • (1999) J. Phys. Chem. B , vol.103 , pp. 4508-4517
    • Martin, M.G.1    Siepmann, J.I.2
  • 120
    • 0034710408 scopus 로고    scopus 로고
    • Transferable potentials for phase equilibria. 4. United-atom description of linear and branched alkenes and alkylbenzenes
    • C. Wick, M. G. Martin, J. I. Siepmann, Transferable potentials for phase equilibria. 4. United-atom description of linear and branched alkenes and alkylbenzenes, J. Phys. Chem. B 104 (2000) 8008-8016.
    • (2000) J. Phys. Chem. B , vol.104 , pp. 8008-8016
    • Wick, C.1    Martin, M.G.2    Siepmann, J.I.3
  • 121
    • 0037134595 scopus 로고    scopus 로고
    • Monte carlo calculations for alcohols and their mixtures with alkanes. Transferable potentials for phase equilibria. 5. United-atom description of primary, secondary, and tertiary alcohols
    • B. Chen, J. J. Potoff, J. I. Siepmann, Monte Carlo calculations for alcohols and their mixtures with alkanes. Transferable potentials for phase equilibria. 5. United-atom description of primary, secondary, and tertiary alcohols, J. Phys. Chem. B 105 (2001) 3093-3104.
    • (2001) J. Phys. Chem. B , vol.105 , pp. 3093-3104
    • Chen, B.1    Potoff, J.J.2    Siepmann, J.I.3
  • 122
    • 9144220288 scopus 로고    scopus 로고
    • Transferable potentials for phase equilibria. 6. United-atom description for ethers, glycols, ketones and aldehydes
    • J. M. Stubbs, J. J. Pottoff, J. I. Siepmann, Transferable potentials for phase equilibria. 6. United-atom description for ethers, glycols, ketones and aldehydes, J. Phys. Chem. B 108 (2004) 17596-17605.
    • (2004) J. Phys. Chem. B , vol.108 , pp. 17596-17605
    • Stubbs, J.M.1    Pottoff, J.J.2    Siepmann, J.I.3
  • 123
    • 27144459049 scopus 로고    scopus 로고
    • Transferable potentials for phase equilibria. 7. United-atom description for nitrogen, amines, amides, nitriles, pyridine, and pyrimidine
    • C. D. Wick, J. M. Stubbs, N. Rai, J. I. Siepmann, Transferable potentials for phase equilibria. 7. United-atom description for nitrogen, amines, amides, nitriles, pyridine, and pyrimidine, J. Phys. Chem. B 109 (2005) 18974-18982.
    • (2005) J. Phys. Chem. B , vol.109 , pp. 18974-18982
    • Wick, C.D.1    Stubbs, J.M.2    Rai, N.3    Siepmann, J.I.4
  • 124
    • 30544440279 scopus 로고    scopus 로고
    • Transferable potentials for phase equilibria. 8. United-atom description for thiols, sulfides, disulfides, and thiophen
    • N. Lubna, G. Kamath, J. J. Potoff, N. Rai, J. I. Siepmann, Transferable potentials for phase equilibria. 8. United-atom description for thiols, sulfides, disulfides, and thiophen, J. Phys. Chem. B 109 (2005) 24100-24107.
    • (2005) J. Phys. Chem. B , vol.109 , pp. 24100-24107
    • Lubna, N.1    Kamath, G.2    Potoff, J.J.3    Rai, N.4    Siepmann, J.I.5
  • 125
    • 84929247290 scopus 로고    scopus 로고
    • See http://www.chem.umn.edu/groups/siepmann/trappe/intro.phpformoreinformation.
  • 127
    • 37049102699 scopus 로고
    • Molecular statistical calculation of the thermodynamic adsorption characteristics of zeolites using the atom-atom approximation. Part 1. Adsorption of methane by zeolite NaX
    • A. G. Bezus, A. V. Kiselev, A. A. Lopatkin, P. Q. Du, Molecular statistical calculation of the thermodynamic adsorption characteristics of zeolites using the atom-atom approximation. Part 1. Adsorption of methane by zeolite NaX, J. Chem. Soc. Faraday Trans. 74 (1978) 367-379.
    • (1978) J. Chem. Soc. Faraday Trans. , vol.74 , pp. 367-379
    • Bezus, A.G.1    Kiselev, A.V.2    Lopatkin, A.A.3    Du, P.Q.4
  • 129
    • 0033593752 scopus 로고    scopus 로고
    • Morse stretch potential charge equilibrium force field for ceramics: Application to the quartz-stishovite phase transition and to silica glass
    • E. Demiralp, T. Caʇin, W. A. Goddard, Morse stretch potential charge equilibrium force field for ceramics: Application to the quartz-stishovite phase transition and to silica glass, Phys. Rev. Lett. 82 (1999) 1708-1711.
    • (1999) Phys. Rev. Lett. , vol.82 , pp. 1708-1711
    • Demiralp, E.1    Caʇin, T.2    Goddard, W.A.3
  • 130
    • 0033576861 scopus 로고    scopus 로고
    • Simulating retention in gas liquid chromatography
    • M. G. Martin, J. I. Siepmann, M. R. Schure, Simulating retention in gas liquid chromatography, J. Phys. Chem. B. 103(50) (1999) 11191-11195.
    • (1999) J. Phys. Chem. B. , vol.103 , Issue.50 , pp. 11191-11195
    • Martin, M.G.1    Siepmann, J.I.2    Schure, M.R.3
  • 131
    • 0001439018 scopus 로고    scopus 로고
    • Simulating retention in gas- liquid chromatography: Benzene, toluene, and xylene solutes
    • C. D. Wick, M. G. Martin, J. I. Siepmann, M. R. Schure, Simulating retention in gas- liquid chromatography: Benzene, toluene, and xylene solutes, Int. J. Thermophys. 22 (2001) 111-122.
    • (2001) Int. J. Thermophys. , vol.22 , pp. 111-122
    • Wick, C.D.1    Martin, M.G.2    Siepmann, J.I.3    Schure, M.R.4
  • 132
    • 0036140159 scopus 로고    scopus 로고
    • Influence of analyte overloading on retention in gas-liquid chromatography: A molecular simulation view
    • C. D. Wick, J. I. Siepmann, M. R. Schure, Influence of analyte overloading on retention in gas-liquid chromatography: A molecular simulation view, Anal. Chem. 74(1) (2002) 37-44.
    • (2002) Anal. Chem. , vol.74 , Issue.1 , pp. 37-44
    • Wick, C.D.1    Siepmann, J.I.2    Schure, M.R.3
  • 133
    • 0037134248 scopus 로고    scopus 로고
    • Temperature effects on the retention of n-alkanes and arenes in helium-squalane gas-liquid chromatography: Experiment and molecular simulation
    • C. D. Wick, J. I. Siepmann, W. L. Klotz, M. R. Schure, Temperature effects on the retention of n-alkanes and arenes in helium-squalane gas-liquid chromatography: Experiment and molecular simulation, J. Chromatogr. A 954 (2002) 181-190.
    • (2002) J. Chromatogr. A , vol.954 , pp. 181-190
    • Wick, C.D.1    Siepmann, J.I.2    Klotz, W.L.3    Schure, M.R.4
  • 134
    • 33747773461 scopus 로고    scopus 로고
    • Retention in gas-liquid chromatography with a polyethylene oxide stationary phase: Molecular simulation and experiment
    • L. Sun, J. I. Siepmann, W. L. Klotz, M. R. Schure, Retention in gas-liquid chromatography with a polyethylene oxide stationary phase: Molecular simulation and experiment, J. Chromatogr. A 1126 (2006) 373-380.
    • (2006) J. Chromatogr. A , vol.1126 , pp. 373-380
    • Sun, L.1    Siepmann, J.I.2    Klotz, W.L.3    Schure, M.R.4
  • 135
    • 23844464559 scopus 로고    scopus 로고
    • Temperature dependence of hydrogen bonding: An investigation of the retention of primary and secondary alcohols in gasliquid chromatography
    • L. Sun, C. D. Wick, J. I. Siepmann, M. R. Schure, Temperature dependence of hydrogen bonding: An investigation of the retention of primary and secondary alcohols in gasliquid chromatography, J. Phys. Chem. 109(31) (2005) 15118-15125.
    • (2005) J. Phys. Chem. , vol.109 , Issue.31 , pp. 15118-15125
    • Sun, L.1    Wick, C.D.2    Siepmann, J.I.3    Schure, M.R.4
  • 136
    • 33646704024 scopus 로고    scopus 로고
    • Direct calculation of henry's law constants from gibbs ensemble monte carlo simulations: Nitrogen, oxygen, carbon dioxide, and methane in ethanol
    • L. Zhang, J. I. Siepmann, Direct calculation of Henry's law constants from Gibbs ensemble Monte Carlo simulations: Nitrogen, oxygen, carbon dioxide, and methane in ethanol, Theor. Chem. Acc. 115 (2006) 391-397.
    • (2006) Theor. Chem. Acc. , vol.115 , pp. 391-397
    • Zhang, L.1    Siepmann, J.I.2
  • 137
    • 52349117519 scopus 로고    scopus 로고
    • Solubility in supercritical carbon dioxide: Importance of the poynting correction and entrainer effects
    • K. E. Anderson, J. I. Siepmann, Solubility in supercritical carbon dioxide: Importance of the Poynting correction and entrainer effects, J. Phys. Chem. B 112 (2008) 11374-11380.
    • (2008) J. Phys. Chem. B , vol.112 , pp. 11374-11380
    • Anderson, K.E.1    Siepmann, J.I.2
  • 138
    • 3242876019 scopus 로고    scopus 로고
    • Binary phase behavior and aggregation of dilute methanol in supercritical carbon dioxide: A monte carlo simulation study
    • J. M. Stubbs, J. I. Siepmann, Binary phase behavior and aggregation of dilute methanol in supercritical carbon dioxide: A Monte Carlo simulation study, J. Chem. Phys 121 (2004) 1525-1534.
    • (2004) J. Chem. Phys , vol.121 , pp. 1525-1534
    • Stubbs, J.M.1    Siepmann, J.I.2
  • 139
    • 14544308296 scopus 로고    scopus 로고
    • Pressure dependence of the vapor-liquid-liquid phase behavior of ternary mixtures consisting of n-alkanes, n-perfluoroalkanes and carbon dioxide
    • L. Zhang, J. I. Siepmann, Pressure dependence of the vapor-liquid-liquid phase behavior of ternary mixtures consisting of n-alkanes, n-perfluoroalkanes and carbon dioxide, J. Phys. Chem. B 109 (2005) 2911-2919.
    • (2005) J. Phys. Chem. B , vol.109 , pp. 2911-2919
    • Zhang, L.1    Siepmann, J.I.2
  • 140
    • 35148826951 scopus 로고    scopus 로고
    • Prediction of the bubble point pressure for the binary mixture of ethanol and 1, 1, 1, 2, 3, 3, 3-heptafluoropropane from gibbs ensemble monte carlo simulations using the trappe force field
    • N. Rai, J. L. Rafferty, A. Maiti, J. I. Siepmann, Prediction of the bubble point pressure for the binary mixture of ethanol and 1, 1, 1, 2, 3, 3, 3-heptafluoropropane from Gibbs ensemble Monte Carlo simulations using the TraPPE force field, Fluid Phase Equil. 260 (2007) 199-211.
    • (2007) Fluid Phase Equil , vol.260 , pp. 199-211
    • Rai, N.1    Rafferty, J.L.2    Maiti, A.3    Siepmann, J.I.4
  • 141
    • 0035389955 scopus 로고    scopus 로고
    • Vapor-liquid equilibria of mixtures containing alkanes, carbon dioxide and nitrogen
    • J. J. Potoff, J. I. Siepmann, Vapor-liquid equilibria of mixtures containing alkanes, carbon dioxide and nitrogen, AIChE J. 47 (2001) 1676-1682.
    • (2001) AIChE J , vol.47 , pp. 1676-1682
    • Potoff, J.J.1    Siepmann, J.I.2
  • 142
    • 35148882599 scopus 로고    scopus 로고
    • Prediction of vis cosities and vapor-liquid equilibria for five polyhydric alcohols by molecular simulation
    • M. S. Kelkar, J. L. Rafferty, E. J. Maginn, J. I. Siepmann, Prediction of vis cosities and vapor-liquid equilibria for five polyhydric alcohols by molecular simulation, Fluid Phase Equil. 260 (2009) 218-231.
    • (2009) Fluid Phase Equil , vol.260 , pp. 218-231
    • Kelkar, M.S.1    Rafferty, J.L.2    Maginn, E.J.3    Siepmann, J.I.4
  • 143
    • 38749138089 scopus 로고    scopus 로고
    • Application of the trappe force field to predicting the hildebrand solubility parameters of organic solvents and monomer units
    • N. Rai, A. J. Wagner, R. B. Ross, J. I. Siepmann, Application of the TraPPE force field to predicting the Hildebrand solubility parameters of organic solvents and monomer units, J. Chem. Theor. Comp. 4 (2008) 136-144.
    • (2008) J. Chem. Theor. Comp. , vol.4 , pp. 136-144
    • Rai, N.1    Wagner, A.J.2    Ross, R.B.3    Siepmann, J.I.4
  • 145
    • 0242585444 scopus 로고    scopus 로고
    • Simulating the nucleation of water/ethanol and water/n-nonane mixtures: Mutual enhancement and two pathway mechanism
    • B. Chen, J. I. Siepmann, M. L. Klein, Simulating the nucleation of water/ethanol and water/n-nonane mixtures: Mutual enhancement and two pathway mechanism, J. Am. Chem. Soc. 125 (2003) 3113-3118.
    • (2003) J. Am. Chem. Soc. , vol.125 , pp. 3113-3118
    • Chen, B.1    Siepmann, J.I.2    Klein, M.L.3
  • 146
    • 0037129262 scopus 로고    scopus 로고
    • Aggregation in dilute solutions of 1-hexanol in n-hexane: A monte carlo simulation study
    • J. M. Stubbs, J. I. Siepmann, Aggregation in dilute solutions of 1-hexanol in n-hexane: A Monte Carlo simulation study, J. Phys. Chem. B 106 (2002) 3968-3978.
    • (2002) J. Phys. Chem. B , vol.106 , pp. 3968-3978
    • Stubbs, J.M.1    Siepmann, J.I.2
  • 147
    • 0003527976 scopus 로고    scopus 로고
    • University Science Books, Sausalito, California
    • D. A. McQuarrie, Statistical Mechanics, University Science Books, Sausalito, California, 2000.
    • (2000) Statistical Mechanics
    • Mcquarrie, D.A.1
  • 149
    • 3943092257 scopus 로고
    • Phase equilibria by simulation in the gibbs ensemble - Alternative derivation, generalization and application to mixture and membrane equilibria
    • A. Z. Panagiotopoulos, N. Quirke, M. Stapleton, D. J. Tildesley, Phase equilibria by simulation in the Gibbs ensemble - Alternative derivation, generalization and application to mixture and membrane equilibria, Mol. Phys. 63 (1988) 527-545.
    • (1988) Mol. Phys. , vol.63 , pp. 527-545
    • Panagiotopoulos, A.Z.1    Quirke, N.2    Stapleton, M.3    Tildesley, D.J.4
  • 150
    • 84947372907 scopus 로고
    • A method for the direct calculation of chemical potentials for dense chain systems
    • J. I. Siepmann, A method for the direct calculation of chemical potentials for dense chain systems, Mol. Phys. 70 (1990) 1145-1158.
    • (1990) Mol. Phys. , vol.70 , pp. 1145-1158
    • Siepmann, J.I.1
  • 151
    • 0001114797 scopus 로고    scopus 로고
    • Improving the efficiency of configurational-bias monte carlo algorithm
    • T. J. H. Vlugt, M. G. Martin, B. Smit, J. I. Siepmann, R. Krishna, Improving the efficiency of configurational-bias Monte Carlo algorithm, Mol. Phys. 94 (1998) 727-733.
    • (1998) Mol. Phys. , vol.94 , pp. 727-733
    • Vlugt, T.J.H.1    Martin, M.G.2    Smit, B.3    Siepmann, J.I.4    Krishna, R.5
  • 152
    • 0034269997 scopus 로고    scopus 로고
    • Self-adapting fixed-end-point configurational bias monte carlo method for the regrowth of interior segments of chain molecules with strong intramolecular interactions
    • C. D. Wick, J. I. Siepmann, Self-adapting fixed-end-point configurational bias Monte Carlo method for the regrowth of interior segments of chain molecules with strong intramolecular interactions, Macromolecules 33 (2000) 7207-7218.
    • (2000) Macromolecules , vol.33 , pp. 7207-7218
    • Wick, C.D.1    Siepmann, J.I.2
  • 153
    • 22444454606 scopus 로고    scopus 로고
    • Calculating gibbs free energies of transfer from gibbs ensemble monte carlo simulations
    • M. G. Martin, J. I. Siepmann, Calculating Gibbs free energies of transfer from Gibbs ensemble Monte Carlo simulations, Theor. Chem. Acc. 88 (1998) 347-350.
    • (1998) Theor. Chem. Acc. , vol.88 , pp. 347-350
    • Martin, M.G.1    Siepmann, J.I.2
  • 154
    • 0041080778 scopus 로고    scopus 로고
    • Computer simulations of interphases and solute transfer in liquid and size exclusion chromatography
    • Vol. 748 of ACS Symposium Series, American Chemical Society, Washington, DC
    • T. L. Beck, S. J. Klatte, Computer simulations of interphases and solute transfer in liquid and size exclusion chromatography, Unified Chromatography, Vol. 748 of ACS Symposium Series, American Chemical Society, Washington, DC, 2000, pp. 67-81.
    • (2000) Unified Chromatography , pp. 67-81
    • Beck, T.L.1    Klatte, S.J.2
  • 155
    • 0019146252 scopus 로고
    • Distribution phenomena of mobile-phase components and determination of dead volume in reversed-phase liquid chromatography
    • R. M. McCormick, B. L. Karger, Distribution phenomena of mobile-phase components and determination of dead volume in reversed-phase liquid chromatography, Anal. Chem. 52 (1980) 2249-2257.
    • (1980) Anal. Chem. , vol.52 , pp. 2249-2257
    • McCormick, R.M.1    Karger, B.L.2
  • 156
    • 0016283654 scopus 로고
    • The dynamic structure of fatty acyl chains in a phospholipid bilayer measured by deuterium magnetic resonance
    • A. Seelig, J. Seelig, The dynamic structure of fatty acyl chains in a phospholipid bilayer measured by deuterium magnetic resonance, Biochemistry 13 (1974) 4839-4845.
    • (1974) Biochemistry , vol.13 , pp. 4839-4845
    • Seelig, A.1    Seelig, J.2
  • 157
    • 0011745370 scopus 로고
    • Molecular dynamics simulation of a bilayer membrane
    • P. van der Ploeg, H. J. C. Berendsen, Molecular dynamics simulation of a bilayer membrane, J. Chem. Phys. 76 (1982) 3271-3276.
    • (1982) J. Chem. Phys. , vol.76 , pp. 3271-3276
    • Van Der Ploeg, P.1    Berendsen, H.J.C.2
  • 158
    • 0003752338 scopus 로고
    • Cambridge University Press, Cambridge, UK
    • A. Zangwill, Physics at Surfaces, Cambridge University Press, Cambridge, UK, 1988.
    • (1988) Physics at Surfaces
    • Zangwill, A.1
  • 159
    • 33746012315 scopus 로고
    • Free energy of a nonuniform system. I. Interfacial free energy
    • J. W. Cahn, J. E. Hilliard, Free energy of a nonuniform system. I. Interfacial free energy, J. Chem. Phys. 28 (1958) 258-267.
    • (1958) J. Chem. Phys. , vol.28 , pp. 258-267
    • Cahn, J.W.1    Hilliard, J.E.2
  • 160
    • 0000406934 scopus 로고
    • Determination of liquid structures of the primary alcohols methanol, ethanol, 1-propanol, 1-butanol and 1-octanol by x-ray scattering
    • K. S. Vahvaselka, R. Serimaa, M. Torkkeli, Determination of liquid structures of the primary alcohols methanol, ethanol, 1-propanol, 1-butanol and 1-octanol by x-ray scattering, J. Appl. Cryst. 28 (1995) 189-195.
    • (1995) J. Appl. Cryst. , vol.28 , pp. 189-195
    • Vahvaselka, K.S.1    Serimaa, R.2    Torkkeli, M.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.