Molecular simulations of hydrogels

Progress in Colloid and Polymer Science

Volumn 140, Issue , 2013, Pages 205-221

  Košovan, Peter ^a,b   Richter, Tobias ^a   Holm, Christian ^a  

^a UNIVERSITY OF STUTTGART   (Germany)

^b CHARLES UNIVERSITY   (Czech Republic)

Author keywords

Atomistic; Coarse grained; Hydrogel; Polyelectrolyte; Polymer; Simulation; Swelling

Indexed keywords

EID: 85061043724     PISSN: 0340255X     EISSN: None     Source Type: Book Series    
DOI: 10.1007/978-3-319-01683-2_16     Document Type: Chapter

References (124)

1. Barrat J-L, Joanny J-F (1996) Theory of polyelectrolyte solutions. Adv Chem Phys 94:1-66
2. Kokufuta E (2001) Phase transitions in polyelectrolyte gels. In: Radeva T (ed) Physical chemistry of polyelectolytes. Marcel Dekker, New York, pp 591-664
3. Mann BA (2005) The swelling behaviour of polyelectrolyte networks. PhD thesis, Johannes Gutenberg-University, Mainz
4. Hua L (2009) Smart hydrogel modeling. Springer, Berlin
5. Harland R, Prud’homme R (1992) Polyelectolyte gels. American Chemical Society, Washington, DC
6. Khokhlov AR, Starodubtzev SG, Vasilevskaya VV (1993) Responsive gels: volume transitions I. In: Dušek K (ed) Conformational transitions in polymer gels: theory and experiment. Volume 109 Of advances in polymer science. Springer, New York, p 123
7. Kazanskii KS, Dubrovskii SA (1992) Polyelectrolytes hydrogels chromatographic materials, vol 104. Springer, Berlin/Heidelberg
8. Buchholz FL, Peppas NA (1994) —. In: Comstock MJ (ed) ACS symposium series, vol 573. American Chemical Society, Washington, DC
9. Eichenbaum GM, Kiser PF, Dobrynin AV, Simon SA, Needham D (1999) Investigation of the swelling response and loading of ionic microgels with drugs and proteins: the dependence on cross-link density. Macromolecules 32(15):4867-4878
10. Peppas NA, Bures P, Leobandung W, Ichikawa H (2000) Hydrogels in pharmaceutical formulations. Biopharmaceutics 50:27
11. Radeva T (2001) Physical chemistry of polyelectrolytes. Volume 99 of surfactant science series. Marcel Dekker Inc., New York
12. Rudzinski WE, Dave AM, Vaishnav UH, Kumbar S, Kulkami AR, Aminabhavi TM (2002) Des Monomers Polym 5:39
13. Hamidi M, Azadi A, Rafiei P (2008) Hydrogel nanoparticles in drug delivery. Adv Drug Deliv Rev 60:1638-1649
14. Samsonov GV, Kuznetsova NP (1992) Crosslinked polyelectolytes in biology. Adv Polym Sci 104:1-50
15. Jia X, Kiick KL (2009) Hybrid multicomponent hydrogels for tissue engineering. Macromol Biosci 9:140-156
16. Jagur-Grodzinski J (2009) Polymeric gels and hydrogels for biomedical and pharmaceutical applications. Polym Adv Technol 21:27-47
17. Mengel C, Meyer WH, Wegner G (2001) Photocrosslinkable star polymers: precursors for model polyelectrolyte networks. Macromol Chem Phys 202(7):1138-1149
18. Escobedo FA, de Pablo JJ (1999) Molecular simulation of polymeric networks and gels: phase behavior and swelling. Phys Rep Rev Sect Phys Lett 318(3):86-112
19. Shibayama M, Tanaka T (1993) Phase transitions and related phenomena of polymer gels. In: Dušsek K (ed) Volume phase transition and related phenomena of polymer gels. Springer, Berlin/Heidelberg, pp 1-62
20. Onuki A (1993) Theory of phase transition in polymer gels. In: Dušsek K (ed) Volume phase transition and related phenomena of polymer gels. Springer, Berlin/Heidelberg, pp 63-122
21. Maurer G, Prausnitz JM (1996) Thermodynamics of phase equilibrium for systems containing gels. Fluid Phase Equilib 115(1-2):113-133
22. Ballhause D, Wallmersperger T (2008) Coupled chemo-electro-mechanical FE-simulation of hydrogels-part I: chemical stimulation, smart materials and structures. Smart Mater Struct 17:045011
23. Wallmersperger T, Ballhause D (2008) Coupled chemo-electro-mechanical FE-simulation of hydrogels-part II: electrical stimulation. Smart Mater Struct 17:045012
24. Wallmersperger T, Keller K, Kroeplin B, Guenther M, Gerlach G (2011) Modeling and simulation of pH-sensitive hydrogels. Colloid Polym Sci 289(5-6):535-544
25. Flory PJ, Rehner J (1943) Statistical mechanics of crosslinked polymer networks i. Rubberlike elasticity. J Chem Phys 11:512
26. Flory PJ (1953) Principles of polymer chemistry. Cornell University Press, Ithaca
27. Quesada-Perez M, Maroto-Centeno JA, Forcada J, Hidalgo-Alvarez R (2011) Gel swelling theories: the classical formalism and recent approaches. Soft Matter 7: 10536-10547
28. Jha PK, Solis FJ, de Pablo JJ, de la Cruz MO (2009) Nonlinear effects in the nanophase segregation of polyelectrolyte gels. Macromolecules 42(16):6284-6289
29. Wu K-A, Jha PK, de la Cruz MO (2010) Control of nanophases in polyelectrolyte gels by salt addition. Macromolecules 43(21):9160-9167
30. Jha PK, Zwanikken JW, Detcheverry FA, de Pablo JJ, de la Cruz MO (2011) Study of volume phase transitions in polymeric nanogels by theoretically informed coarse-grained simulations. Soft Matter 7:5965-5975
31. Gross J, Sadowski G (2001) Perturbed-chain saft: an equation of state based on a perturbation theory for chain molecules. Ind Eng Chem Res 40(4):1244-1260
32. Chapman WG, Gubbins KE, Jackson G, Radosz M (1989) Saft: equation-of-state solution model for associating fluids. Fluid Phase Equilib 52(0):31-38
33. Arndt MC, Sadowski G (2012) Modeling poly (N-isopropylacrylamide) hydrogels in water/alcohol mixtures with PC-SAFT. Macromolecules 45(16):6686-6696
34. Frenkel D, Smit B (2002) Understanding molecular simulation, 2nd edn. Academic, San Diego
35. Allen MP, Tildesley DJ (1987) Computer simulation of liquids. Oxford science publications, 1st edn. Clarendon Press, Oxford
36. Binder K, Heermann DW (2010) Monte Carlo simulation in statistical physics: an introduction, 5th edn. Springer, Berlin/Heidelberg
37. Tamai Y, Tanaka H (1998) Dynamic properties of super-cooled water in poly(vinyl alcohol) hydrogel. Chem Phys Lett 285(1-2):127-132
38. Angell CA (1993) Water-II is a strong liquid. J Phys Chem 97(24):6339-6341
39. Chiessi E, Cavalieri F, Paradossi G (2007) Water and polymer dynamics in chemically cross-linked hydrogels of poly(vinyl alcohol): a molecular dynamics simulation study. J Phys Chem B 111(11):2820-2827. PMID: 17388423
40. Müller-Plathe F, van Gunsteren WF (1997) Solvation of poly(vinyl alcohol) in water, ethanol and an equimolar water-ethanol mixture: structure and dynamics studied by molecular dynamics simulation. Polymer 38(9):2259-2268
41. Müller-Plathe F (1998) Molecular simulation: understanding polymer gels at the molecular level. Ber Bunsen-Ges Phys Chem Chem Phys 102(11):1679-1682. 97th annual meeting of the Deutschen-Bunsen-Gesellschaft-fur-Physikalische-Chemie, Munster, 21-23 May 1998
42. Müller-Plathe F (1998) Microscopic dynamics in water-swollen poly(vinyl alcohol). J Chem Phys 108(19):8252-8263
43. Tönsing T, Oldiges C (2001) Molecular dynamic simulation study on structure of water in crosslinked poly(-isopropylacrylamide) hydrogels. Phys Chem Chem Phys 3:5542-5549
44. Longhi G, Lebon F, Abbate S, Fornili SL (2004) Molecular dynamics simulation of a model oligomer for poly(n-isopropylamide) in water. Chem Phys Lett 386(1-3):123-127
45. Gangemi F, Longhi G, Abbate S, Lebon F, Cordone R, Ghilardi GP, Fornili SL (2008) Molecular dynamics simulation of aqueous solutions of 26-unit segments of p(NIPAAm) and of p(NIPAAm) “Doped” with amino acid based comonomers. J Phys Chem B 112(38):11896-11906
46. Walter J, Ermatchkov V, Vrabec J, Hasse H (2010) Molecular dynamics and experimental study of conformation change of poly(n-isopropylacrylamide) hydrogels in water. Fluid Phase Equilib 296(2):164-172. VIII Ibero-American conference on phase equilibria and fluid properties for process design
47. Walter J, Sehrt J, Vrabec J, Hasse H (2012) Molecular dynamics and experimental study of conformation change of poly(n-isopropylacrylamide) hydrogels in mixtures of water and methanol. J Phys Chem B 116(17):5251-5259
48. Amiya T, Tanaka T (1987) Phase-transitions in cross-linked gels of natural polymers. Macromolecules 20(5):1162-1164
49. Mukae K, Sakurai M, Sawamura S, Makino K, Kim SW, Ueda I, Shirahama K (1993) Swelling af poly(N-Isopropylacrylamide) gels an water-alcohol (C1-C4) mixed-solvents. J Phys Chem 97(3):737-741
50. Althans D, Langenbach K, Enders S (2012) Influence of different alcohols on the swelling behaviour of hydrogels. Mol Phys 110(11-12, SI):1391-1402
51. Everaers R, Kremer K (1996) Topological interactions in model polymer networks. Phys Rev E 53:R37-R40
52. Everaers R (1999) Entanglement effects in defect-free model polymer networks. New J Phys 1:1-54
53. Escobedo FA, de Pablo JJ (1996) Monte Carlo simulation of branched and crosslinked polymers. J Chem Phys 104(12):4788-4801
54. Escobedo FA, de Pablo JJ (1997) Phase behaviour of model polymeric networks and gels. Mol Phys 90(3):437-444
55. Escobedo FA, de Pablo JJ (1997) Simulation and theory of the swelling of athermal gels. J Chem Phys 106(2):793-810
56. Escobedo FA, de Pablo JJ (1995) Monte Carlo simulation of the chemical potential of polymers in an expanded ensemble. J Chem Phys 103(7):2703-2710
57. Escobedo FA, de Pablo JJ (1995) Chemical potential and equations of state of hard core chain molecules. J Chem Phys 103(5):1946-1956
58. Escobedo FA, de Pablo JJ (1995) Extended continuum config-urational bias Monte Carlo methods for simulation of flexible molecules. J Chem Phys 102(6):2636-2652
59. Escobedo FA, de Pablo JJ (1996) Expanded grand canonical and gibbs ensemble Monte Carlo simulation of polymers. J Chem Phys 105(10):4391-4394
60. Escobedo FA, de Pablo JJ (1997) Pseudo-ensemble simulations and gibbs-duhem integrations for polymers. J Chem Phys 106(7):2911-2923
61. Flory PJ, Rehner J Jr (1943) Statistical mechanics of cross-linked polymer networks ii. Swelling. J Chem Phys 11(11):521-526
62. Widom B (1963) Some topics in the theory of fluids. J Chem Phys 39:2802-2812
63. Aydt EM, Hentschke R (2000) Swelling of a model network: a gibbs-ensemble molecular dynamics study. J Chem Phys 112(12):5480-5487
64. Lu Z-Y, Hentschke R (2001) Swelling of a model polymer network by a one-site solvent: computer simulation and flory-huggins-like theory. Phys Rev E 63:051801
65. Kotelyanskii MJ, Hentschke R (1995) Gibbs-ensemble molecular dynamics: liquid-gas equilibrium in a lennard-jones system. Phys Rev E 51:5116-5119
66. Kotelyanskii MJ, Hentschke R (1996) Gibbs-ensemble molecular dynamics: liquid-gas equilibria for lennard-jones spheres and n-hexane. Mol Simul 17(2):95-112
67. Lu Z-Y, Hentschke R (2002) Computer simulation study on the swelling of a model polymer network by a chainlike solvent. Phys Rev E 65:041807
68. Rosenbluth MN, Rosenbluth AW (1955) Monte Carlo calculation of the average extension of molecular chains. J Chem Phys 23(2):356-359
69. Lu Z-Y, Hentschke R (2002) Swelling of model polymer networks with different cross-link densities: a computer simulation study. Phys Rev E 66:041803
70. Hentschke R, Oyen E (2005) Finite size effects in tightly meshed polymer networks. J Chem Phys 122(10):104904
71. Oyen E, Hentschke R (2005) Computer simulation of polymer networks: swelling by binary lennard-jones mixtures. J Chem Phys 123(5):054902
72. Ewald PP (1921) Die Berechnung optischer und elektrostatischer Gitterpotentiale. Ann Phys 369(3):253-287
73. Eastwood JW, Hockney RW, Lawrence DN (1980) P3M3DP-the three-dimensional periodic particle-particle/particle-mesh program. Comput Phys Commun 19(2):215-261
74. Deserno M, Holm C (1998) How to mesh up Ewald sums. I. A theoretical and numerical comparison of various particle mesh routines. J Chem Phys 109:7678
75. Essmann U, Perera L, Berkowitz ML, Darden T, Lee H, Pedersen L (1995) A smooth particle mesh Ewald method. J Chem Phys 103:8577
76. Arnold A, Holm C (2005) Efficient methods to compute long range interactions for soft matter systems. In: Holm C, Kremer K (eds) Advanced computer simulation approaches for soft matter sciences II. Volume II of advances in polymer sciences. Springer, Berlin, pp 59-109
77. Holm C, Hofmann T, Joanny JF, Kremer K, Netz RR, Reineker P, Seidel C, Vilgis TA, Winkler RG (2004) Polyelectrolyte theory. Adv Polym Sci 166:67-112
78. Dobrynin AV, Rubinstein M (2005) Theory of polyelectrolytes in solutions and at surfaces. Prog Polym Sci 30(11):1049-1118
79. Dobrynin AV (2008) Theory and simulartions of charged polymers: from solution properties to polymer nanomaterials. Curr Opin Colloid Interface Sci 13:376-388
80. Borisov OV, Zhulina EB, Leermakers FAM, Ballauff M, Müller AHE (2011) Conformations and solution properties of star-branched polyelectrolytes. In: Müller AHE, Borisov O (eds) Self organized nanostructures of amphiphilic block copolymers I. Volume 241 of advances in polymer science. Springer, Berlin/Heidelberg, pp 1-55
81. Manning G (1969) Limiting laws and counterion condensation in polyelectrolyte solutions I. Colligative properties. J Chem Phys 51:924-933
82. Stevens MJ, Kremer K (1993) Form factor of salt-free linear polyelectrolytes. Macromolecules 26:4717
83. Stevens MJ, Kremer K (1993) Structure of of salt-free linear polyelectrolytes. Phys Rev Lett 71:2228
84. Stevens MJ, Kremer K (1996) Structure of salt-free linear polyelectrolytes in the Debey-Hückel approximation. J Phys II 6:1607-1613
85. Nilsson LG, Guldbrand L, Nordenskiöld L (1991) Evaluation of the electrostatic osmotic pressure in an infinite system of hexagonally oriented DNA molecules. A Monte Carlo simulation study. Mol Phys 72(1):177-192
86. Grønbech-Jensen N, Mashl RJ, Bruinsma RF, Gelbart WM (1997) Counterion-induced attraction between rigid polyelectrolytes. Phys Rev Lett 78:2477-2480
87. Bloomfield V (1991) Condensation of DNA by multivalent cations: considerations on mechanism. Biopolymers 31:1471
88. Dobrynin AV, Rubinstein M, Obukhov SP (1996) Cascade of transitions of polyelectrolytes in poor solvents. Macromolecules 29(8):2974
89. Micka U, Kremer K (2000) Strongly charged flexible polyelectrolytes in poor solvents-from stable spheres to necklace chains. Europhys Lett 49(2):189-195
90. Micka U, Holm C, Kremer K (1999) Strongly charged, flexible polyelectrolytes in poor solvents-a molecular dynamics study. Langmuir 15:4033
91. Limbach HJ, Holm C (2002) Conformational properties of poor solvent polyelectrolytes. Comput Phys Commun 147:321-324
92. Limbach HJ, Holm C (2003) Single-chain properties of polyelectrolytes in poor solvent. J Phys Chem B 107(32):8041-8055
93. Košovan P, Limpouchová Z, Procházka K (2006) Molecular dynamics simulation of time-resolved fluorescence anisotropy decays from labeled polyelectrolyte chains. Macromolecules 39(9):3458-3465
94. Carrillo J-MY, Dobrynin AV (2007) Molecular dynamics simulations of polyelectrolyte adsorption. Langmuir 23(5):2472-2482
95. Košovan P, Kuldová J, Limpouchová Z, Procházka K, Zhulina EB, Borisov OV (2010) Molecular dynamics simulations of a polyelectrolyte star in poor solvent. Soft Matter 6:1872-1874
96. Minko S, Kiriy A, Gorodyska G, Stamm M (2002) Single flexible hydrophobic polyelectrolyte molecules adsorbed on solid substrate: transition between a stretched chain, necklace-like conformation and a globule. J Am Chem Soc 124(13): 3218-3219
97. Baigl D, Sferrazza M, Williams CE (2003) On the pearl size of hydrophobic polyelectrolytes. Europhys Lett 62(1): 110-116
98. Kirwan LJ, Papastavrou G, Borkovec M, Behrens SH (2004) Imaging the coil-to-globule conformational transition of a weak polyelectrolyte by tuning the polyelectrolyte charge density. Nano Lett 4(1):149-152
99. Combet J, Rawiso M, Boué F (2006) To be published, and poster presented at: WE-Heraeus-Seminar Understanding the self organization of charged polymers, Physikzentrum Bad Honnef Germany, 4-6 Apr 2005; XX congress of the international union of crystallography IUCr 2005, Florence, 23-31 Aug 2005; 6th international symposium on polyelectrolytes Polyelectrolytes 2006, Dresden 4-8 Sept 2006
100. Schneider S, Linse P (2002) Swelling of cross-linked polyelectrolyte gels. Eur Phys J E 8:457-460
101. Schneider S, Linse P (2003) Monte Carlo simulation of defect-free cross-linked polyelectrolyte gels. J Phys Chem B 107:8030-8040
102. Edgecombe S, Linse P (2007) Monte Carlo simulation of polyelectrolyte gels: effects of polydispersity and topological defect. Macromolecules 40(10):3868-3875
103. Edgecombe S, Linse P (2008) Monte Carlo simulation of two interpenetrating polymer networks: structure, swelling, and mechanical properties. Polymer 49(7):1981-1992
104. Yan Q, de Pablo JJ (2003) Monte Carlo simulation of a coarse-grained model of polyelectrolyte networks. Phys Rev Lett 91(1):018301
105. Schneider S, Linse P (2004) Discontinuous volume transitions in cross-linked polyelectrolyte gels induced by short-range attractions and strong electrostatic coupling. Macromolecules 37: 3850-3856
106. Yin D-W, Yan Q, de Pablo JJ (2005) Molecular dynamics simulation of discontinuous volume phase transitions in highly-charged crosslinked polyelectrolyte networks with explicit counterions in good solvent. J Chem Phys 123(17): 174909
107. Yin D-W, Horkay F, Douglas JF, de Pablo JJ (2008) Molecular simulation of the swelling of polyelectrolyte gels by monovalent and divalent counterions. J Chem Phys 129(15):154902
108. Horkay F, Tasaki I, Basser PJ (2000) Osmotic swelling of polyacrylate hydrogels in physiological salt solutions. Biomacromolecules 1(1):84-90
109. Horkay F, Basser PJ, Hecht A-M, Geissler E (2000) Osmotic and sans observations on sodium polyacrylate hydrogels in physiological salt solutions. Macromolecules 33(22):8329-8333
110. Mann BA, Everaers R, Holm C, Kremer K (2004) Scaling in polyelectrolyte networks. Europhys Lett 67(5):786-792
111. Mann BA, Holm C, Kremer K (2005) Swelling of polyelectrolyte networks. J Chem Phys 122(15):154903
112. Mann BA, Holm C, Kremer K (2006) The swelling behaviour of charged hydrogels. Macromol Symp 237:90-107
113. Rubinstein M, Colby RH (2003) Polymer physics. Oxford University Press, Oxford
114. Edgecombe S, Linse P (2006) Monte Carlo simulations of cross-linked polyelectrolyte gels with oppositely charged macroions. Langmuir 22(8):3836-3843
115. Edgecombe S, Schneider S, Linse P (2004) Monte Carlo simulations of defect-free cross-linked gels in the presence of salt. Macromolecules 37(26):10089-10100
116. Yin D-W, de la Cruz MO, de Pablo JJ (2009) Swelling and collapse of polyelectrolyte gels in equilibrium with monovalent and divalent electrolyte solutions. J Chem Phys 131(19):194907-6
117. Quesada-Perez M, Ibarra-Armenta JG, Martin-Molina A (2011) Computer simulations of thermo-shrinking polyelectrolyte gels. J Chem Phys 135(9):094109
118. Quesada-Perez M, Ramos J, Forcada J, Martin-Molina A (2012) Computer simulations of thermo-sensitive microgels: quantitative comparison with experimental swelling data. J Chem Phys 136(24):244903
119. Quesada-Pérez M, Maroto-Centeno JA, Martin-Molina A (2012) Effect of the counterion valence on the behavior of thermosensitive gels and microgels: a Monte Carlo simulation study. Macromolecules 45(21):8872-8879
120. Mann BA, Lenz O, Kremer K, Holm C (2011) Hydrogels in poor solvents: a molecular dynamics study. Macromol Theory Simul 20:721-734. Cover issue
121. Panagiotopoulos AZ (2009) Charge correlation effects on ionization of weak polyelectrolytes. J Phys Condens Matter 21:424113
122. Longo GS, de la Cruz MO, Szleifer I (2011) Molecular theory of weak polyelectrolyte gels: the role of pH and salt concentration. Macromolecules 44:147-158
123. Claudio GC, Kremer K, Holm C (2009) Comparison of a hydrogel model to the Poisson-Boltzmann cell model. J Chem Phys 131(09):094903
124. Jha PK, Zwanikken JW, de Pablo JJ, de la Cruz MO (2011) Electrostatic control of nanoscale phase behavior of polyelectrolyte networks. Curr Opin Solid State Mater Sci 15(6):271-276. Functional gels and membranes