Monte Carlo simulations of an isolated N-octadecane chain solvated in water-acetonitrile mixtures

Journal of Chemical Theory and Computation

Volumn 3, Issue 2, 2007, Pages 350-357

  Sun, Li ^a   Siepmann, J Ilja ^a   Schure, Mark R ^b  

^a UNIVERSITY OF MINNESOTA   (United States)

^b ROHM AND HAAS COMPANY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 36148937515     PISSN: 15499618     EISSN: None     Source Type: Journal    
DOI: 10.1021/ct600239z     Document Type: Article

References (44)

1. Przybyciel, M.; Majors, R. E. Phase Collapse in Reversed-Phase Liquid Chromatography. LCGC North Am. 2002, 20, 516.
2. Walter, T. H.; Iraneta, P.; Capparella, M. Mechanism of retention loss when C8 and C18 HPLC columns are used with highly aqueous mobile phases. J. Chromatogr., A 2005, 1075, 177.
3. Alvarez-Zeeda, A.; Barman, B. N.; Martire, D. E. Thermodynamic Study of the Marked Differences between Acetonitrile/Water and Methanol/Water Mobile-Phase Systems in Reversed-Phase Liquid Chromatography. Anal. Chem. 1992, 64, 1978.
4. Guillaume, Y. C.; Gunichard, C. Retention Mechanism of Weak Polar Solutes in Reversed-Phase Liquid Chromatography. Anal. Chem. 1996, 68, 2869.
5. 18 Phases Using Aqueous Methanol and Acetonitrile Phases. J. Chromatogr., A 1988, 442, 1.
6. Balakrishnan, S.; Easteal, A. J. Intermolecular Interactions in Water + Acetonitrile Mixtures : Evidence from the Composition Variation of Solvent Polarity Parameters. Aust. J. Chem. 1981, 34, 943.
7. Carr, P. W.; Doherty, R. M.; Kamlet, M. J.; Taft, R. W.; Melander, W.; Horvath, C. Study of Temperature and Mobile-Phase Effects in Reversed-Phase High-Performance Liquid Chromatography by the Use of the Solvatochromic Comparison Method. Anal. Chem. 1986, 58, 2674.
8. Kazakevich, Y. V.; LoBrutto, R.; Chan, F; Patel, T. 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.
9. Kovacs, H.; Laaksonen, A. Molecular Dynamics Simulation and NMR Study of Water-Acetonitrile Mixtures. J. Am. Chem. Soc. 1991, 113, 5596.
10. Mountain, R. D. Molecular Dynamics Study of Water-Acetonitrile Mixtures. J. Phys. Chem. A 1999, 103, 10744.
11. Mountain, R. D. Molecular Dynamics Study of Thin Water-Acetonitrile Films. J. Phys. Chem. B 2001, 105, 6556.
12. Satoh, Y; Nakanishi, K. Theoretical Studies of Acetonitrile-Water Mixtures/Monte Carlo Simulation. Fluid Phase Equilib. 1995, 104, 41.
13. Klatte, S. J.; Beck, T. L. Microscopic Simulation of Solute Transfer in Reversed Phase Liquid Chromatography. J. Phys. Chem. 1996, 100, 5931.
14. Slusher, J. T.; Mountain, R. D. A Molecular Dynamics Study of a Reversed-Phase Liquid Chromatography Model. J. Phys. Chem. B 1999, 103, 1354.
15. Zhang, L.; Sun, L.; Siepmann, J. I.; Schure, M. R. A Moleculer Simulation Study of the Bonded-Phase Structure in Reversed-Phase Liquid Chromatography with Neat Aqueous Solvent. J. Chromatogr., A 2005, 1079, 127.
16. Zhang, L.; Rafferty, J. L.; Siepmann, J. I.; Schure, M. R. A Moleculer Simulation Study of the Bonded-Phase Structure in Reversed-Phase Liquid Chromatography with Neat Aqueous Solvent. J. Chromatogr., A 2006, 1126, 219.
17. Sun, L.; Siepmann, J. I.; Schure, M. R. Conformation and Solvation Structure for an Isolated n-Octadecane Chain in Water, Methanol, and Their Mixtures. J Phys. Chem. B 2006, 110, 10519.
18. Mountain, R. D.; Thirumulai, D. Molecular Dynamics Simulations of End-to-End Contact Formation in Hydrocarbon Chains in Water and Aqueous Urea Solution. J. Am. Chem. Soc. 2003, 125, 1950.
19. Ghosh, T.; Kalra, A.; Garde, S. On the Salt-Induced Stabilization of Pair and Many-Body Hydrophobic Interactions. J. Phys. Chem. B 2005, 109, 642.
20. Martin, M. G.; Siepmann, J. I. Transferable Potentials for Phase Equilibria. 1. United-Atom Description of n-Alkanes. J. Phys. Chem. B 1998, 102, 2569.
21. Wick, C. D.; Stubbs, J. M.; Rai, N.; Siepmann, J. I. Transferable Potentials for Phase Equilibria. 7. United-Atom Description for Nitrogen, Amines, Amides, Nitriles, Pyridine and Pyrimidine. J. Phys. Chem. B 2005, 109, 18974.
22. Siepmann, J. I. TraPPE: Transferable Potentials for Phase Equilibria Force Field. http://www.chem.umn.edu/groups/siepmann/trappe/intro.php (accessed July 20, 2006).
23. Jorgensen, W. L.; Chandrasekhar, J.; Madura, J. D.; Impey, R.; Klein, M. L. J. Chem. Phys. 1983, 79, 926.
24. Maitland, G. C.; Rigby, M.; Smith, E. B.; Wakeham, W. A. Intermolecular Forces: Their Origin and Determination; Oxford University Press: Oxford, U. K., 1987; p. 155.
25. Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids; Oxford University Press: Oxford, U. K., 1987; pp 65, 156ff.
26. McDonald, I. R. NpT-Ensemble Monte Carlo Calculations for Binary Liquid Mixtures. Mol. Phys. 1972, 23, 41.
27. Metropolis, N.; Rosenbluth, A. W.; Rosenbluth, M. N.; Teller, A. H.; Teller, E. Equation of State Calculations by Fast Computing Machines. J. Chem. Phys. 1953, 21, 1087.
28. Barker, J. A.; Watts, R. O. Structure of Water: A Monte Carlo Calculation. Chem. Phys. Lett. 1969, 3, 144.
29. Martin, M. G.; Siepmann, J. I. Novel Configurational-Bias Monte Carlo Method for Branched Molecules. Transferable Potentials for Phase Equilibria. 2. United-Atom Description for Branched Alkanes. J. Phys. Chem. B 1999, 103, 4508.
30. Siepmann, J. I.; Frenkel, D. Configurational-Bias Monte Carlo - A New Sampling Scheme for Flexible Chains. Mol. Phys. 1992, 75, 59.
31. Vlugt, T. J. H.; Martin, M. G.; Smit, B.; Siepmann, J. I.; Krishna, R. Improving the Efficiency of the Configurational-Bias Monte Carlo Algorithm. Mol. Phys. 1998, 94, 727.
32. Wick, C. D.; Siepmann, J. I. Self-Adapting Fixed-Endpoint Configurational-Bias Monte Carlo Method for the Regrowth of Interior Segments of Chain Molecules with Strong Intramolecular Interactions. Macromolecules 2000, 33, 7207.
33. Jorgensen, W. L.; Madura, J. D.; Swenson, C. J. Optimized Intermolecular Potential Functions for Liquid Hydrocarbons. J. Am. Chem. Soc. 1984, 106, 6638.
34. Sun, L.; Siepmann, J. I.; Schure, M. R. Monte Carlo Studies of Partitioning Between n-Hexadecane and Water-Acetonitrile Mixtures. J. Phys. Chem. B, Submitted for publication.
35. Timasheff, S. N. Control of Protein Stability and Reaction by Weakly Interacting Cosolvents: The Simplicity of the Complicated. Adv. Protein Chem. 1998, 51, 355.
36. Parsegian, V. A.; Rand, R. P.; Rau, D. C. Osmotic Stress, Crowding, Preferential Hydration, and Binding: A Comparison of Perspectives. Proc. Natl. Acad. Sci. U.S.A. 2000, 97, 3987.
37. Kalra, A.; Tugcu, N.; Cramer, S. M.; Garde, S. Salting-In and Salting-Out of Hydrophobic Solutes in Aqueous Salt Solutions. J. Phys. Chem. B 2001, 105, 6380.
38. Chen, B.; Potoff, J. J.; Siepmann, J. I. 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 2001, 105, 3093.
39. Huang, D. M.; Chandler, D. The Hydrophobic Effect and the Influence of Solute-Solvent Attractions. J. Phys. Chem. B 2002, 106, 2047.
40. Lum, K.; Chandler, D.; Weeks, J. D. Hydrophobicity at Small and Large Length Scales. J. Phys. Chem. B 1999, 103, 4570.
41. Rajamani, S.; Truskett, T. M.; Garde, S. Hydrophobic Hydration from Small to Large Lengthscales: Understanding and Manipulating the Crossover. Proc. Natl. Acad. Sci. U.S.A. 2005, 102, 9475.
42. Stubbs, J. M.; Siepmann, J. I. Aggregation in Dilute Solutions of 1-Hexanol in n-Hexane: A Monte Carlo Simulation Study. J. Phys. Chem. B 2002, 106, 3968.
43. Chen, B.; Siepmann, J. I. Microscopic Structure and Solvation in Dry and Wet Octanol. J. Phys. Chem. B 2006, 110, 3555.
44. Errington J. R.; Debenedetti, P. G. Relationship between Structural Order and the Anomalies of Liquid Water. Nature 2001, 409, 318.