Potentials of mean force for hydrophilic-hydrophobic solute pairs in water

Journal of Chemical Engineering of Japan

Volumn 38, Issue 7, 2005, Pages 465-477

  Shinto, Hiroyuki ^a   Morisada, Shintaro ^a   Higashitani, Ko ^a  

^a KYOTO UNIVERSITY   (Japan)

Author keywords

Methane; Molecular dynamics simulation; Potential of mean force; Sodium chloride; Tetramethylammonium chloride; Water

Indexed keywords

AMMONIUM COMPOUNDS; COMPUTER SIMULATION; DIFFUSION IN LIQUIDS; HYDRATION; HYDROPHILICITY; HYDROPHOBICITY; METHANE; MOLECULAR STRUCTURE; POSITIVE IONS; SODIUM CHLORIDE; THERMODYNAMIC STABILITY; WATER;

HYDRATION STRUCTURES; HYDROPHOBIC HYDRATION; POTENTIAL OF MEAN FORCE; SOLUTE PAIRS; SOLVENT CONTRIBUTION; TETRAMETHYLAMMONIUM CHLORIDE;

MOLECULAR DYNAMICS;

CHEMICAL ENGINEERING;

EID: 23744457705     PISSN: 00219592     EISSN: 00219592     Source Type: Journal    
DOI: 10.1252/jcej.38.465     Document Type: Article

References (48)

1. Allen, M. P. and D. J. Tildesley; Computer Simulation of Liquids, Clarendon Piess, Oxford, U.K. (1987)
2. Bader, J. S. and D. Chandler; "Computer Simulation Study of the Mean Forces between Ferrous and Ferric Ions in Water," J. Phys. Chem., 96, 6123-6427 (1992)
3. Berendsen, H. J. C., J. R. Grigera and T. P. Straatsma; "The Missing Term in Effective Pair Potentials," J. Phys. Chem., 91, 6269-6271 (1987)
4. Buckner, J. K. and W. L. Jorgensen; "Energetics and Hydration of the Constituent Ion Pairs of Tetramethylammonium Chloride," J. Am. Chem. Soc., 111, 2507-2516 (1989)
5. Canales, M. and G. Sesé; "Generalized Langevin Dynamics Simulations of NaCl Electrolyte Solutions," J. Chem. Phys., 109, 6004-6011 (1998)
6. -, and Cl Ions," J. Am. Chem. Soc., 106, 903-910 (1984)
7. Chau, P.-L. and R. L. Mancera; "Computer Simulation of the Structural Effect of Pressure on the Hydrophobic Hydration of Methane," Mol. Phys., 96, 109-122 (1999)
8. Chowdhuri, S. and A. Chandra; "Molecular Dynamics Simulations of Aqueous NaCl and KCl Solutions: Effects of Ion Concentration on the Single-Particle, Pair, and Collective Dynamical Properties of Ions and Water Molecules," J. Chem. Phys., 115, 3732-3741 (2001)
9. Ciccotti, G., M. Ferrario, J. T. Hynes and R. Kapral; "Constrained Molecular Dynamics and the Mean Potential for an Ion Pair in a Polar Solvent," Chem. Phys., 129, 241-251 (1989)
10. Fincham, D. "Leapfrog Rotational Algorithms," Mol. Simul., 8, 165-178 (1992)
11. Frank, H. S. and W.-Y. Wen; "Structural Aspects of Ion-Solvent Interaction in Aqueous Solutions: A Suggested Picture of Water Structure," Discuss. Faraday Soc., 24, 133-140 (1957)
12. Frenkel, D. and B. Smit; Understanding Molecular Simulation: From Algorithms to Applications, 2nd ed., Academic Press, San Diego, U.S A. (2002)
13. Gaigeot, M.-P., D. Borgis and A. Staib; "Calculation of the Potential of Mean Force for Chloride-Argon and Sodium-Argon Pairs in Water," J. Mol. Liq., 84, 245-255 (2000)
14. García-Tarrés, L. and E. Guàrdia; "Hydration and Dynamics of a Tetramethylammonium Ion in Water: A Computer Simulation Study," J. Phys. Chem. B, 102, 7448-7454 (1998)
15. 2- in Water," Mol. Simul., 17, 83-94 (1996a)
16. Guàrdia, E. and J. A, Padró; "On the Influence of the Ionic Charge on the Mean Force Potential of Ion-Pairs in Water," J. Chem Phys., 104, 7219-7222 (1996b)
17. Guàrdia, E., R. Rey and J. A. Padró; "Potential of Mean Force by Constrained Molecular Dynamics: A Sodium Chloride Ion-Pair in Water," Chem. Phys., 155, 187-195 (1991a)
18. - Ion Pairs in Water: Mean Force Potentials by Constrained Molecular Dynamics," J. Chem. Phys., 95, 2823-2831 (1991b)
19. Hansen, J. P. and I. R. McDonald; Theory of Simple Liquids, 2nd ed., Academic Press, London, U.K. (1986)
20. Hertz, H. G. and M. D. Zeidler; "Nuclear Magnetic Relaxation Time Measurements of the Hydration of Nonpolar Groups in Aqueous Solution" (in German), Ber. Bunsen-Ges. Phys. Chem., 68. 821-837 (1964)
21. Impey, R. W., P. A. Madden and I. R. McDonald; "Hydration and Mobility of Ions in Solution," J. Phys. Chem., 87, 5071-5083 (1983)
22. Jorgensen, W. L. and J. Gao; "Monte Carlo Simulations of the Hydration of Ammonium and Carboxylate Ions," J. Phys. Chem., 90, 2174-2182 (1986)
23. Jorgensen, W. L., J. D. Madura and C. J. Swenson; "Optimized Intermolecular Potential Functions for Liquid Hydrocarbons," J. Am. Chem. Soc., 106, 6638-6646 (1984)
24. Kaminsky, M.; "Ion-Solvent Interaction and the Viscosity of Strong-Electrolyte Solutions," Discuss. Faraday Soc,, 24, 171-179 (1957)
25. Karim, O. A. and A. D. J. Haymet; "Dynamics of an Ammonium Ion in Water: Molecular Dynamics Simulation," J. Chem. Phys., 93, 5961-5966 (1990)
26. Kinoshita, M. and F. Hirata; "Analysis of Salt Effects on Solubility of Noble Gases in Water Using the Reference Interaction Site Model Theory," J. Chem. Phys., 106, 5202-5215 (1997)
27. Koneshan, S,, J. C. Rasaiah, R. M. Lynden-Bell and S. H. Lee; "Solvent Structure, Dynamics, and Ion Mobility in Aqueous Solutions at 25°C," J. Phys. Chem. B, 102, 4193-4204 (1998)
28. Lide, D. R. ed.; CRC Handbook of Chemistry and Physics, 80th ed., CRC Press, Boca Raton, U.S.A. (1999)
29. Madden, P. A. and R. W. Impey; "Dynamics of Coordinated Water: A Comparison of Experiment and Simulation Results," Ann, N. Y. Acad. Sci., 482, 91-114 (1986)
30. Maksimiak, K., S. Rodziewicz-Motowidlo, C. Czaplewski, A. Liwo and H. A. Scheraga; "Molecular Simulation Study of the Potentials of Mean Force for the Interactions between Models of Like-Charged and between Charged and Nonpolar Amino Acid Side Chains in Water," J. Phys. Chem. B, 107, 13496-13504 (2003)
31. Mancera, R. L.; "Hydrogen-Bonding Behaviour in the Hydrophobic Hydration of Simple Hydrocarbons in Water," J. Chem. Soc., Faraday Trans., 92, 2547-2554 (1996)
32. Morisada, S.; "Computer Simulation Study of Surfactants and Colloids in Aqueous Solutions," Ph.D. Thesis, Kyoto University, Japan (2005)
33. Morisada, S., H. Shinto and K. Higashitani; "Revised Implicit Solvent Model for the Simulation of Surfactants in Aqueous Solutions," J. Phys. Chem. B, 109, 11762-11769 (2005)
34. Padró, J. A., J. Trullàs and A. Giró; "Langevin Dynamics Simulations of Electrolyte Solutions," J. Chem. Soc., Faraday Trans., 86, 2139-2143 (1990)
35. Perera, L., U. Essmann and M. L. Berkowitz; "Effect of the Treatment of Long-Range Forces on the Dynamics of Ions in Aqueous Solutions," J. Chem. Phys., 102, 450-456 (1995)
36. Pettitt, B. M. and P. J. Rossky; "Alkali Halides in Water: Ion-Solvent Correlations and Ion-Ion Potentials of Mean Force at Infinite Dilution," J. Chem. Phys., 84, 5836-5844 (1986)
37. Prue, J. E.; "Ion Pairs and Complexes: Free Energies, Enthalpies, and Entropies," J. Chem. Educ., 46, 12-16 (1969)
38. Rasaiah, J. C. and R. M. Lynden-Bell; "Computer Simulation Studies of the Structure and Dynamics of Ions and Non-Polar Solutes in Water." Phil. Trans. R. Soc. Lond. A, 359, 1545-1574 (2001)
39. Roberts, J. E. and J. Schnitker; "Boundary Conditions in Simulations of Aqueous Ionic Solutions: A Systematic Study," J. Phys, Chem., 99, 1322-1331 (1995)
40. Robinson, G. W., S.-B. Zhu, S. Singh and M. W. Evans; Water in Biology, Chemistry and Physics: Experimental Overviews and Computational Methodologies, World Scientific, Singapore (1996)
41. Samoilov, O. Ya.; "A New Approach to the Study of Hydration of Ions in Aqueous Solutions," Discuss. Faraday Soc., 24, 141-146 (1957)
42. Shinto, H., S. Morisada, M. Miyahara and K. Higashitani; "A Reexamination of Mean Force Potentials for the Methane Pair and the Constituent Ion Pairs of NaCl in Water," J. Chem. Eng. Japan, 36, 57-65 (2003)
43. Shinto, H., S. Morisada and K. Higashitani; "A Reexamination of Mean Force Potentials for the Constituent Ion Pairs of Tetramethylammonium Chloride in Water," J. Chem. Eng. Japan, 37, 1345-1356 (2004a)
44. Shinto, H., S. Morisada, M. Miyahara and K. Higashitani; "Langevin Dynamics Simulations of Cationic Surfactants in Aqueous Solutions Using Potentials of Mean Force," Langmuir, 20, 2017-2025 (2004b)
45. The Chemical Society of Japan ed.; Handbook of Pure Chemistry II, 4th ed. (Kagaku-Binran Kiso-Hen II, 4th ed.), Maruzen, Tokyo, Japan (1993)
46. Trullàs, J., A. Giró and J. A. Padró; "Langevin Dynamics Simulation of Ions in Solution: Influence of the Solvent Structure," J. Chem. Phys., 91, 539-545 (1989)
47. Zhang, Z. and Z. Duan; "Lithium Chloride Ionic Association in Dilute Aqueous Solution: A Constrained Molecular Dynamics Study," Chem. Phys., 297, 221-233 (2004)
48. Zhou, J., X. Lu, Y. Wang and J. Shi; "Molecular Dynamics Study on Ionic Hydration," Fluid Phase Equilib., 194-197, 257-270 (2002)