Liquid state theory of polyelectrolyte solutions

Journal of Physical Chemistry B

Volumn 113, Issue 6, 2009, Pages 1539-1551

  Yethiraj, Arun ^a  

^a UNIVERSITY OF WISCONSIN MADISON   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

LIQUIDS; MODELS; PHYSICAL CHEMISTRY; POLYMERS;

CONDENSED-PHASE; CONFORMATIONAL PROPERTIES; COUPLED SYSTEMS; GRAND CHALLENGES; INTEGRAL-EQUATION THEORIES; LIQUID STATE; LIQUID-STATE THEORIES; OSMOTIC PRESSURES; POLYELECTROLYTE SOLUTIONS; POOR SOLVENTS; POSSIBLE FUTURES; STATIC STRUCTURES; SURFACE FORCES;

POLYELECTROLYTES;

EID: 61949220851     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp8069964     Document Type: Article

References (106)

1. Volk, N.; Vollmer, D.; Schmidt, M.; Oppermann, W.; Huber, K. Conformation and phase diagrams of flexible polyelectrolytes. Polyelectrolytes with Defined Molecular Architecture Ii; Springer: Berlin, London, 2004; Vol. 166, pp 29-65.
2. Holm, C.; Joanny, J. F.; Kremer, K.; Netz, R. R.; Reineker, P.; Seidel, C.; Vilgis, T. A.; Winkler, R. G. Polyelectrolyte theory. Polyelectrolytes with Defined Molecular Architecture Ii; Springer: Berlin, London, 2004; Vol. 166, pp 67-111.
3. Barrat, J. L.; Joanny, J. F. Theory of polyelectrolyte solutions. Advances in Chemical Physics; Wiley: New York, 1996; Vol. 94, pp 1-66.
4. Forster, S.; Schmidt, M. Polyelectrolytes in Solution. Physical Properties of Polymers; Springer: Berlin, New York, 1995; Vol. 120, pp 51-133.
5. Schmitz, K. S. An Overview of Polyelectrolytes - 6 Topics in Search of an Author. Macro-Ion Characterization; American Chemical Society: Washington, DC, 1994; Vol. 548, pp 1-22.
6. de Gennes, P.-G. Scaling concepts in polymer physics; Cornell University Press: Ithaca, NY, 1979.
7. Degennes, P. G.; Pincus, P.; Velasco, R. M.; Brochard, F. Remarks on Polyelectrolyte Conformation. J. Phys. 1976, 37 (12), 1461-1473.
8. Stevens, M. J.; Kremer, K. The Nature of Flexible Linear Polyelectrolytes in Salt-Free Solution - a Molecular-Dynamics Study. J. Chem. Phys. 1995, 103 (4), 1669-1690.
9. Shew, C. Y.; Yethiraj, A. Monte Carlo simulations and selfconsistent integral equation theory for polyelectrolyte solutions. J. Chem. Phys. 1999, 110 (11), 5437-5443.
10. Schulz, S. F.; Maier, E. E.; Weber, R. Light-Scattering Studies on Solutions of Charged Rod-Like Fd-Virus at Very Low Ionic-Strength. J. Chem. Phys. 1989, 90 (1), 7-10.
11. Schulz, S. F.; Maier, E. E.; Krause, R.; Hagenbuchle, M.; Deggelmann, M.; Weber, R. Dynamic Light-Scattering-Studies on Charged Rod-Like Fd-Virus in Dilute Aqueous-Solution. J. Chem. Phys. 1990, 92 (12), 7087-7094.
12. Maier, E. E.; Krause, R.; Deggelmann, M.; Hagenbuchle, M.; Weber, R.; Fraden, S. Liquid-Like Order of Charged Rodlike Particle Solutions. Macromolecules 1992, 25 (3), 1125-1133.
13. Krause, R.; Maier, E. E.; Deggelmann, M.; Hagenbuchle, M.; Schulz, S. F.; Weber, R. Static Light-Scattering by Solutions of Salt-Free Poly-Electrolytes. Physica A 1989, 160 (2), 135-147.
14. Hagenbuchle, M.; Weyerich, B.; Deggelmann, M.; Graf, C.; Krause, R.; Maier, E. E.; Schulz, S. F.; Klein, R.; Weber, R. Static Light-Scattering by Aqueous-Solutions of Rodlike Fd-Virus Particles. Physica A 1990, 169 (1), 29-41.
15. Batzill, S.; Luxemburger, R.; Deike, R.; Weber, R. Structural and dynamical properties of aqueous suspensions of NaPSS (HPSS) at very low ionic strength. Eur. Phys. J. B 1998, 1 (4), 491-501.
16. Essafi, W.; Lafuma, F.; Williams, C. E. Structure of Polyelectrolyte Solutions at Intermediate Charge-Densities. Macro-Ion Characterization; American Chemical Society: Washington, DC, 1994; Vol. 548, pp 278-286.
17. Chang, R.; Yethiraj, A. Osmotic pressure of salt-free polyelectrolyte solutions: A Monte Carlo simulation study. Macromolecules 2005, 38 (2), 607-616.
18. Kakehashi, R.; Yamazoe, H.; Maeda, H. Osmotic coefficients of vinylic polyelectrolyte solutions without added salt. Colloid Polym. Sci. 1998, 276 (1), 28-33.
19. Liao, Q.; Dobrynin, A. V.; Rubinstein, M. Molecular dynamics simulations of polyelectrolyte solutions: Osmotic coefficient and counterion condensation. Macromolecules 2003, 36 (9), 3399-3410.
20. Joanny, J. F.; Pincus, P. Electrolyte and Poly-Electrolyte Solutions - Limitations of Scaling Laws, Osmotic Compressibility and Thermoelectric-Power. Polymer 1980, 21 (3), 274-278.
21. Yethiraj, A. Osmotic pressure of isotropic solutions of rodlike polymers. J. Chem. Phys. 2003, 118 (8), 3904-3905.
22. Harnau, L.; Reineker, P. Integral equation theory for polyelectrolyte solutions containing counterions and coions. J. Chem. Phys. 2000, 112 (1), 437-441.
23. Hofmann, T.; Winkler, R. G.; Reineker, P. Influence of salt on the structure of polyelectrolyte solutions: An integral equation theory approach. J. Chem. Phys. 2003, 119 (4), 2406-2413.
24. Hofmann, T.; Winkler, R. G.; Reineker, P. Self-consistent integral equation theory for solutions of finite extensible semiflexible polyelectrolyte chains. J. Chem. Phys. 2003, 118 (14), 6624-6633.
25. Shew, C. Y.; Yethiraj, A. Computer simulations and integral equation theory for the structure of salt-free rigid rod polyelectrolyte solutions: Explicit incorporation of counterions. J. Chem. Phys. 1999, 110 (23), 11599-11607.
26. Shew, C. Y.; Yethiraj, A. Self-consistent integral equation theory for semiflexible chain polyelectrolyte solutions. J. Chem. Phys. 2000, 113 (19), 8841-8847.
27. Shew, C. Y.; Yethiraj, A. The effect of acid-base equilibria on the fractional charge and conformational properties of polyelectrolyte solutions. J. Chem. Phys. 2001, 114 (6), 2830-2838.
28. Victor, J. M. Poisson-Boltzmann Integral-Equation for Polyelectrolyte Solutions. J. Chem. Phys. 1991, 95 (1), 600-605.
29. Yethiraj, A. Conformational properties and static structure factor of polyelectrolyte solutions. Phys. Rev. Lett. 1997, 78 (19), 3789-3792.
30. Yethiraj, A. Theory for chain conformations and static structure of dilute and semidilute polyelectrolyte solutions. J. Chem. Phys. 1998, 108 (3), 1184-1192.
31. Yethiraj, A.; Shew, C. Y. Structure of polyelectrolyte solutions. Phys. Rev. Lett. 1996, 77 (18), 3937-3940.
32. Ermoshkin, A. V.; de la Cruz, M. O. A modified random phase approximation of polyelectrolyte solutions. Macromolecules 2003, 36 (20), 7824-7832.
33. Ermoshkin, A. V.; de la Cruz, M. O. Polyelectrolytes in the presence of multivalent ions: Gelation versus segregation. Phys. Rev. Lett. 2003, 90 (12), 125504.
34. Mahdi, K. K.; de la Cruz, M. O. Phase diagrams of salt-free polyelectrolyte semidilute solutions. Macromolecules 2000, 33 (20), 7649-7654.
35. Stevens, M. J.; Kremer, K. Structure of salt-free linear polyelectrolytes in the Debye-Huckel approximation. J. Phys. II 1996, 6(11), 1607-1613.
36. Stevens, M. J.; Kremer, K. Structure of Salt-Free Linear Polyelectrolytes. Phys. Rev. Lett. 1993, 71 (14), 2228-2231.
37. Stevens, M. J.; Kremer, K. Form-Factor of Salt-Free Linear Polyelectrolytes. Macromolecules 1993, 26 (17), 4717-4719.
38. Winkler, R. G.; Gold, M.; Reineker, P. Collapse of polyelectrolyte macromolecules by counterion condensation and ion pair formation: A molecular dynamics simulation study. Phys. Rev. Lett. 1998, 80 (17), 3731-3734.
39. Liu, S.; Ghosh, K.; Muthukumar, M. Polyelectrolyte solutions with added salt: A simulation study. J. Chem. Phys. 2003, 119 (3), 1813-1823.
40. Liu, S.; Muthukumar, M. Langevin dynamics simulation of counterion distribution around isolated flexible polyelectrolyte chains. J. Chem. Phys. 2002, 116 (22), 9975-9982.
41. Hsiao, P. Y.; Luijten, E. Salt-induced collapse and reexpansion of highly charged flexible polyelectrolytes. Phys. Rev. Lett. 2006, 97 (14), 148301.
42. Stevens, M. J. Bundle binding in polyelectrolyte solutions. Phys. Rev. Lett. 1999, 82 (1), 101-104.
43. Stevens, M. J. Simple simulations of DNA condensation. Biophys. J. 2001, 80 (1), 130-139.
44. Long, H.; Kudlay, A.; Schatz, G. C. Molecular dynamics studies of ion distributions for DNA duplexes and DNA clusters: Salt effects and connection to DNA melting. J. Phys. Chem. B 2006, 110 (6), 2918-2926.
45. Savelyev, A.; Papoian, G. A. Electrostatic, steric, and hydration interactions favor Na+ condensation around DNA compared with K+. J. Am. Chem. Soc. 2006, 128 (45), 14506-14518.
46. Reith, D.; Meyer, H.; Muller-Plathe, F. Mapping atomistic to coarse-grained polymer models using automatic simplex optimization to fit structural properties. Macromolecules 2001, 34 (7), 2335-2345.
47. Reith, D.; Muller, B.; Muller-Plathe, F.; Wiegand, S. How does the chain extension of poly (acrylic acid) scale in aqueous solution? A combined study with light scattering and computer simulation. J. Chem. Phys. 2002, 116 (20), 9100-9106.
48. Molnar, F.; Rieger, J. "Like-charge attraction" between anionic polyelectrolytes: Molecular dynamics simulations. Langmuir 2005, 21 (2), 786-789.
49. Laguecir, A.; Ulrich, S.; Labille, J.; Fatin-Rouge, N.; Stoll, S.; Buffle, J. Size and pH effect on electrical and conformational behavior of poly(acrylic acid): Simulation and experiment. Eur. Polym. J. 2006, 42 (5), 1135-1144.
50. Chialvo, A. A.; Simonson, J. M. Solvation behavior of short-chain polystyrene sulfonate in aqueous electrolyte solutions: A molecular dynamics study. J. Phys. Chem. B 2005, 109 (48), 23031-23042.
51. Combet, J.; Isel, F.; Rawiso, M.; Boue, F. Scattering functions of flexible polyelectrolytes in the presence of mixed valence counterions: Condensation and scaling. Macromolecules 2005, 38 (17), 7456-7469.
52. Qu, D.; Baigl, D.; Williams, C. E.; Mohwald, H.; Fery, A. Dependence of structural forces in polyelectrolyte solutions on charge density: A combined AFM/SAXS study. Macromolecules 2003, 36 (18), 6878-6883.
53. Prabhu, V. M.; Muthukumar, M.; Wignall, G. D.; Melnichenko, Y. B. Polyelectrolyte chain dimensions and concentration fluctuations near phase boundaries. J. Chem. Phys. 2003, 119 (7), 4085-4098.
54. Buhler, E.; Boue, F. Persistence length for a model semirigid polyelectrolyte as seen by small angle neutron scattering: a relevant variation of the lower bound with ionic strength. Eur. Phys. J. E 2003, 10 (2), 89-92.
55. Dubois, E.; Boue, F. Conformation of poly(styrenesulfonate) polyions in the presence of multivalent ions: Small-angle neutron scattering experiments. Macromolecules 2001, 34 (11), 3684-3697.
56. Zhang, Y. B.; Douglas, J. F.; Ermi, B. D.; Amis, E. J. Influence of counterion valency on the scattering properties of highly charged polyelectrolyte solutions. J. Chem. Phys. 2001, 114 (7), 3299-3313.
57. Spiteri, M. N.; Boue, F.; Lapp, A.; Cotton, J. P. Polyelectrolyte persistence length in semidilute solution as a function of the ionic strength. Physica B 1997, 234, 303-305.
58. Spiteri, M. N.; Boue, F.; Lapp, A.; Cotton, J. P. Persistence length for a PSSNa polyion in semidilute solution as a function of the ionic strength. Phys. Rev. Lett. 1996, 77 (26), 5218-5220.
59. Baigl, D.; Sferrazza, M.; Williams, C. E. On the pearl size of hydrophobic polyelectrolytes. Europhys. Lett. 2003, 62 (1), 110-116.
60. Hansen, J.-P.; McDonald, I. R. Theory of Simple Liquids; Academic Press: New York, 1986.
61. Schweizer, K. S.; Honnell, K. G.; Curro, J. G. Reference Interaction Site Model-Theory of Polymeric Liquids - Self-Consistent Formulation and Nonideality Effects in Dense Solutions and Melts. J. Chem. Phys. 1992, 96 (4), 3211-3225.
62. Schweizer, K. S.; Curro, J. G. Integral equation theories of the structure, thermodynamics, and phase transitions of polymer fluids. Advances in Chemical Physics; Wiley: New York, 1997; Vol. 98, pp 1-142.
63. Schweizer, K. S.; Curro, J. G. Integral-Equation Theory of the Structure of Polymer Melts. Phys. Rev. Lett. 1987, 58 (3), 246-249.
64. Curro, J. G.; Schweizer, K. S. Equilibrium-Theory of Polymer Liquids - Linear-Chains. J. Chem. Phys. 1987, 87 (3), 1842-1846.
65. Yethiraj, A.; Hall, C. K. Monte-Carlo Simulations and Integral-Equation Theory for Microscopic Correlations in Polymeric Fluids. J. Chem. Phys. 1992, 96 (1), 797-807.
66. Yethiraj, A.; Schweizer, K. S. Integral-Equation Theory of Polymer Blends - Numerical Investigation of Molecular Closure Approximations. J. Chem. Phys. 1993, 98 (11), 9080-9093.
67. Yethiraj, A.; Schweizer, K. S. On the Scaling of the Critical-Temperature with the Degree of Polymerization in Symmetrical Polymer Blends. J. Chem. Phys. 1992, 97 (8), 5927-5930.
68. Schweizer, K. S.; Yethiraj, A. Polymer Reference Interaction Site Model-Theory - New Molecular Closures for Phase-Separating Fluids and Alloys. J. Chem. Phys. 1993, 98 (11), 9053-9079.
69. Laria, D.; Wu, D.; Chandler, D. Reference Interaction Site Model Polaron Theory of the Hydrated Electron. J. Chem. Phys. 1991, 95 (6), 4444-4453.
70. Yethiraj, A.; Schweizer, K. S. Self-Consistent Polymer Integral-Equation Theory - Comparisons with Monte-Carlo Simulations and Alternative Closure Approximations. J. Chem. Phys. 1992, 97 (2), 1455-1464.
71. Grayce, C. J.; Yethiraj, A.; Schweizer, K. S. Liquid-State Theory of the Density-Dependent Conformation of Nonpolar Linear-Polymers. J. Chem. Phys. 1994, 100 (9), 6857-6872.
72. Chandler, D.; Singh, Y.; Richardson, D. M. Excess Electrons in Simple Fluids 0.1. General Equilibrium-Theory for Classical Hard-Sphere Solvents. J. Chem. Phys. 1984, 81 (4), 1975-1982.
73. Shew, C. Y.; Yethiraj, A. Integral equation theory of solutions of rigid polyelectrolytes. J. Chem. Phys. 1997, 106 (13), 5706-5719.
74. Shew, C. Y.; Yethiraj, A. Ion binding in tobacco mosaic virus solutions. J. Chem. Phys. 1998, 109 (12), 5162-5163.
75. Manning, G. S. Limiting laws and counterion condensation in polyelectrolyte solutions. I. Colligative properties. J. Chem. Phys. 1969, 51, 924-928.
76. Shew, C. Y.; Yethiraj, A. Integral equation theory for the structure of DNA solutions. J. Chem. Phys. 2002, 116 (12), 5308-5314.
77. Kassapidou, K.; Jesse, W.; Kuil, M. E.; Lapp, A.; Egelhaaf, S.; vanderMaarel, J. R. C. Structure and charge distribution in DNA and poly(styrenesulfonate) aqueous solutions. Macromolecules 1997, 30 (9), 2671-2684.
78. Von Klitzing, R.; Espert, A.; Asnacios, A.; Hellweg, T.; Colin, A.; Langevin, D. Forces in foam films containing polyelectrolyte and surfactant. Colloids Surf., A 1999, 149 (1-3), 131-140.
79. Asnacios, A.; Espert, A.; Colin, A.; Langevin, D. Structural forces in thin films made from polyelectrolyte solutions. Phys. Rev. Lett. 1997, 78 (26), 4974-4977.
80. Milling, A. J.; Kendall, K. Depletion, adsorption, and structuring of sodium poly(acrylate) at the water-silica interface. 1. An atomic force microscopy force study. Langmuir 2000, 16 (11), 5106-5115.
81. Milling, A. J.; Vincent, B. Depletion forces between silica surfaces in solutions of poly(acrylic acid). J. Chem. Soc., Faraday Trans. 1997, 93 (17), 3179-3183.
82. Milling, A. J. Depletion and structuring of sodium poly(styrenesulfonate) at the silica-water interface. J. Phys. Chem. 1996, 100 (21), 8986-8993.
83. Sharma, A.; Tan, S. N.; Walz, J. Y. Effect of nonadsorbing polyelectrolytes on colloidal interactions in aqueous mixtures. J. Colloid Interface Sci. 1997, 191 (1), 236-246.
84. Sharma, A.; Tan, S. N.; Walz, J. Y. Measurement of colloidal stability in solutions of simple, nonadsorbing polyelectrolytes. J. Colloid Interface Sci. 1997, 190 (2), 392-407.
85. Dahlgren, M. A. G.; Claesson, P. M.; Audebert, R. Highly-Charged Cationic Polyelectrolytes on Mica - Influence of Polyelectrolyte Concentration on Surface Forces. J. Colloid Interface Sci. 1994, 166 (2), 343-349.
86. Yethiraj, A.; Hall, C. K. Integral-Equation Theory for the Adsorption of Chain Fluids in Slitlike Pores. J. Chem. Phys. 1991, 95 (5), 3749-3755.
87. Yethiraj, A. Forces between surfaces immersed in polyelectrolyte solutions. J. Chem. Phys. 1999, 111 (5), 1797-1800.
88. Carignano, M. A.; Dan, N. Density inhomogeneities of highly charged polyelectrolyte solutions confined between uncharged and nonadsorbing walls. Langmuir 1998, 14 (13), 3475-3478.
89. Essafi, W.; Lafuma, F.; Baigl, D.; Williams, C. E. Anomalous counterion condensation in salt-free hydrophobic polyelectrolyte solutions: Osmotic pressure measurements. Europhys. Lett. 2005, 71 (6), 938-944.
90. Micka, U.; Kremer, K. Strongly charged flexible polyelectrolytes in poor solvents-from stable spheres to necklace chains. Europhys. Lett. 2000, 49 (2), 189-195.
91. Micka, U.; Holm, C.; Kremer, K. Strongly charged, flexible polyelectrolytes in poor solvents: Molecular dynamics simulations. Langmuir 1999, 15 (12), 4033-4044.
92. Dobrynin, A. V.; Rubinstein, M. Counterion condensation and phase separation in solutions of hydrophobic polyelectrolytes. Macromolecules 2001, 34 (6), 1964-1972.
93. Chang, R. W.; Yethiraj, A. Strongly charged flexible polyelectrolytes in poor solvents: Molecular dynamics simulations with explicit solvent. J. Chem. Phys. 2003, 118 (14), 6634-6647.
94. Chang, R. W.; Yethiraj, A. Dilute solutions of strongly charged flexible polyelectrolytes in poor solvents: Molecular dynamics simulations with explicit solvent. Macromolecules 2006, 39 (2), 821-828.
95. Chang, R. W.; Yethiraj, A. Solvent effects on the collapse dynamics of polymers. J. Chem. Phys. 2001, 114 (17), 7688-7699.
96. Reddy, G.; Yethiraj, A. Implicit and explicit solvent models for the simulation of dilute polymer solutions. Macromolecules 2006, 39 (24), 8536-8542.
97. Reddy, G.; Chang, R. W.; Yethiraj, A. Adsorption and dynamics of a single polyelectrolyte chain near a planar charged surface: Molecular dynamics simulations with explicit solvent. J. Chem. Theory Comput. 2006, 2 (3), 630-636.
98. Lee, M. S.; Feig, M.; Salsbury, F. R.; Brooks, C. L. New analytic approximation to the standard molecular volume definition and its application to generalized born calculations. J. Comput. Chem. 2003, 24 (11), 1348-1356.
99. Patra, C. N.; Yethiraj, A. Density functional theory for the nonspecific binding of salt to polyelectrolytes: Thermodynamic properties. Biophys. J. 2000, 78 (2), 699-706.
100. Patra, C. N.; Yethiraj, A. Density functional theory for the distribution of small ions around polyions. J. Phys. Chem. B 1999, 103 (29), 6080-6087.
101. Chang, R. W.; Yethiraj, A. Brownian dynamics simulations of polyelectrolyte solutions with divalent counterions. J. Chem. Phys. 2003, 118(24), 11315-11325.
102. Chang, R. W.; Yethiraj, A. Brownian dynamics simulations of salt-free polyelectrolyte solutions. J. Chem. Phys. 2002, 116 (12), 5284-5298.
103. Miyazaki, K.; Bagchi, B.; Yethiraj, A. Self-consistent modecoupling theory for the viscosity of rodlike polyelectrolyte solutions. J. Chem. Phys. 2004, 121 (16), 8120-8127.
104. Pristinski, D.; Kozlovskaya, V.; Sukhishvili, S. A. Fluorescence correlation spectroscopy studies of diffusion of a weak polyelectrolyte in aqueous solutions. J. Chem. Phys. 2005, 122 (1), 014907.
105. Walczak, W. J.; Hoagland, D. A.; Hsu, S. L. Analysis of Polyelectrolyte Chain Conformation by Polarized Raman-Spectroscopy. Macromolecules 1992, 25 (26), 7317-7323.
106. Kitano, H.; Sudo, K.; Ichikawa, K.; Ide, M.; Ishihara, K. Raman spectroscopic study on the structure of water in aqueous polyelectrolyte solutions. J. Phys. Chem. B 2000, 104 (47), 11425-11429.