Molecular dynamics simulation study of P (VP-co-HEMA) hydrogels: Effect of water content on equilibrium structures and mechanical properties

Biomaterials

Volumn 30, Issue 30, 2009, Pages 6130-6141

  Lee, Seung G ^a   Brunello, Giuseppe F ^b   Jang, Seung S ^b   Bucknall, David G ^a,b  

^a GEORGIA INSTITUTE OF TECHNOLOGY   (United States)

^b Georgia Institute of Technology   (United States)

Author keywords

Hydrogels; Mechanical properties; Molecular dynamics; Poly (N vinyl 2 pyrrolidone co 2 hydroxyethyl methacrylate); Simulation

Indexed keywords

2-HYDROXYETHYL METHACRYLATE; BULK WATER; DEGREE OF POLYMERIZATION; DEGREE OF RANDOMNESS; DENSITY DIFFERENCE; EFFECT OF WATER; EQUILIBRIUM STRUCTURES; HYDROGEL SYSTEM; LOW WATER-CONTENT; MECHANICAL DEFORMATION; MOLECULAR DYNAMICS SIMULATIONS; N-VINYL-2-PYRROLIDONE; PAIR CORRELATION FUNCTIONS; POLY (N-VINYL-2-PYRROLIDONE-CO-2-HYDROXYETHYL METHACRYLATE); RANDOM SEQUENCE; SIMULATION; STRESS LEVELS; STRESS-STRAIN ANALYSIS; WATER STRUCTURE;

ELASTIC MODULI; HYDROGELS; MECHANICAL PROPERTIES; MOLECULAR DYNAMICS; STRESSES; STRUCTURAL PROPERTIES; VIBRATIONS (MECHANICAL); WATER ANALYSIS;

WATER CONTENT;

COPOLYMER; POVIDONE POLYMACON COPOLYMER; UNCLASSIFIED DRUG; WATER;

ARTICLE; CHEMICAL COMPOSITION; CHEMICAL STRUCTURE; CONTROLLED STUDY; DENSITY; HYDROGEL; HYDROPHILICITY; MOLECULAR DYNAMICS; POLYMERIZATION; PRIORITY JOURNAL; STRESS STRAIN RELATIONSHIP; WATER CONTENT; WATER STRUCTURE; YOUNG MODULUS;

BIOCOMPATIBLE MATERIALS; COMPUTER SIMULATION; DRUG DELIVERY SYSTEMS; ELASTIC MODULUS; HYDROGEL; HYDROGELS; MODELS, CHEMICAL; MODELS, STATISTICAL; MOLECULAR CONFORMATION; MOLECULAR WEIGHT; POLYHYDROXYETHYL METHACRYLATE; POLYMERS; POVIDONE; STRESS, MECHANICAL; WATER;

EID: 69249229512     PISSN: 01429612     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.biomaterials.2009.07.035     Document Type: Article

References (70)

1. Peppas N.A. Hydrogels in medicine (1987), CRC Press, Boca Raton
2. Lowman A.M., and Peppas N.A. Hydrogels. In: Mathiowitz E. (Ed). Encyclopedia of controlled drug delivery (1999), John Wiley & Sons 397-406
3. Hoffman A.S. Hydrogels for biomedical applications. Advanced Drug Delivery Reviews 54 (2002) 3-12
4. Wichterle O., and Lim D. Hydrophilic gels for biological use. Nature 185 (1960) 117-118
5. Peppas N.A. Hydrogels and drug delivery. Current Opinion in Colloid & Interface Science 2 (1997) 531-537
6. Peppas N.A., Huang Y., Torres-Lugo M., Ward J.H., and Zhang J. Physicochemical, foundations and structural design of hydrogels in medicine and biology. Annual Review of Biomedical Engineering 2 (2000) 9-29
7. Lee K.Y., and Mooney D.J. Hydrogels for tissue engineering. Chemical Reviews 101 (2001) 1869-1879
8. Byrne M.E., Park K., and Peppas N.A. Molecular imprinting within hydrogels. Advanced Drug Delivery Reviews 54 (2002) 149-161
9. Langer R., and Peppas N.A. Advances in biomaterials, drug delivery, and bionanotechnology. AIChE Journal 49 (2003) 2990-3006
10. Langer R., and Tirrell D.A. Designing materials for biology and medicine. Nature 428 (2004) 487-492
11. Park K., Chen J., and Park H. Superporous hydrogel composites: a new generation of hydrogels with fast swelling kinetics, high swelling ratio and high mechanical strength. In: Ottenbrite R.M., and Kim S.W. (Eds). Polymeric drugs & drug delivery systems (2001), CRC Press, Boca Raton
12. Jeong S.H., Huh K.M., and Park K. Hydrogel drug delivery systems. In: Kwon G.S. (Ed). Polymeric drug delivery systems (2006), Taylor & Francis, Boca Raton
13. Kidane A., Szabocsik J.M., and Park K. Accelerated study on lysozyme deposition on poly(HEMA) contact lenses. Biomaterials 19 (1998) 2051-2055
14. Gokce M., Akata R.F., and KiremitciGumusderelioglu M. 5-FU loaded pHEMA drainage implants for glaucoma-filtering surgery: device design and in vitro release kinetics. Biomaterials 17 (1996) 941-949
15. Lu S.X., and Anseth K.S. Photopolymerization of multilaminated poly(HEMA) hydrogels for controlled release. Journal of Controlled Release 57 (1999) 291-300
16. Trigo R.M., Blanco M.D., Huerta P., Olmo R., and Teijon J.M. l-ascorbic-acid release from PHEMA hydrogels. Polymer Bulletin 31 (1993) 577-584
17. KiremitciGumusderelioglu M., Gokce M., and Akata R.F. A novel MMC-loaded pHEMA drainage device for the treatment of glaucoma: in vitro and in vivo studies. Journal of Biomaterials Science. Polymer Edition 7 (1996) 857-869
18. Blanco M.D., Trigo R.M., Garcia O., and Teijon J.M. Controlled release of cytarabine from poly(2-hydroxyethyl methacrylate-co-N-vinyl-2-pyrrolidone) hydrogels. Journal of Biomaterials Science. Polymer Edition 8 (1997) 709-719
19. Cifuentes A., Diez-Masa J.C., Montenegro C., Rebuelta M., Gallardo A., Elvira C., et al. Recombinant growth hormone delivery systems based on vinylpyrrolidone-hydroxyethyl methacrylate copolymer matrices: monitoring optimization by capillary zone electrophoresis. Journal of Biomaterials Science. Polymer Edition 11 (2000) 993-1005
20. Gallardo A., Fernandez F., Bermejo P., Rebuelta M., Cifuentes A., Diez-Masa J.C., et al. Controlled release of cyclosporine from VP-HEMA copolymer systems of adjustable resorption monitorized by MEKC. Biomaterials 21 (2000) 915-921
21. Gallardo A., Fernandez F., Cifuentes A., Diez-Masa J.C., Bermejo P., Rebuelta M., et al. Modulated release of cyclosporine from soluble vinyl pyrrolidone-hydroxyethyl methacrylate copolymer hydrogels - a correlation of 'in vitro' and 'in vivo' experiments. Journal of Controlled Release 72 (2001) 1-11
22. Davis T.P., and Huglin M.B. Studies on copolymeric hydrogels of N-vinyl-2-pyrrolidone with 2-hydroxyethyl methacrylate. Macromolecules 22 (1989) 2824-2829
23. Alissa M.A., Davis T.P., Huglin M.B., Rego J.M., Rehab M.M.A.M., Yip D.C.F., et al. Observations on the swelling behavior of copolymeric hydrogels containing N-Vinyl-2-pyrrolidone. Makromolekulare Chemie-Macromolecular Chemistry and Physics 191 (1990) 321-330
24. Hong Y., Chirila T.V., Cuypers M.J.H., and Constable I.J. Polymers of 1-vinyl-2-pyrrolidinone as potential vitreous substitutes: physical selection. Journal of Biomaterials Applications 11 (1996) 135-181
25. Gallardo A., Lemus A.R., Roman J.S., Cifuentes A., and Diez-Masa J.C. Micellar electrokinetic chromatography applied to copolymer systems with heterogeneous distribution. Macromolecules 32 (1999) 610-617
26. Faragalla M.M., Hill D.J.T., and Whittaker A.K. The copolymerization of N-vinyl-2-pyrrolidone with 2-hydroxyethyl methacrylate. Polymer Bulletin 47 (2002) 421-427
27. Ahmad B., Bashir S., Nisa S.U., and Huglin M.B. Chemically crosslinked N-vinyl-2-pyrrolidone/2-hydroxyethyl methacrylate (VP/HEMA) copolymer for the controlled release of cyclic oligopeptide. Turkish Journal of Chemistry 28 (2004) 279-285
28. Atta A.M., and Arndt K.F. Swelling behaviour of pH- and temperature-sensitive copolymers containing 2-hydroxy-ethyl methacrylate and N-vinyl-2-pyrrolidone crosslinked with new crosslinkers. Polymer International 53 (2004) 1870-1881
29. Allen M.P., and Tildesley D.J. Computer simulation of liquids (1987), Oxford University Press, New York
30. Rappe A.K., and Casewit C.J. Molecular mechanics across chemistry (1997), University Science Books, Sausalito
31. Frenkel D., and Smit B. Understanding molecular simulation. 2nd ed. (2001), ACADEMIC PRESS, San Diego
32. In: Bultinck P., Winter H.D., Langenaeker W., and Tollenaere J.P. (Eds). Computational medicinal chemistry for drug discovery (2004), Marcel Dekker, New York
33. In: Becker O.M., Alexander D., MacKerell J., Roux B., and Watanabe M. (Eds). Computational biochemistry and biophysics (2001), Marcel Dekker, New York
34. Tsai C.S. An introduction to computational biochemistry (2002), Wiley-Liss, New York
35. Tamai Y., Tanaka H., and Nakanishi K. Molecular dynamics study of polymer-water interaction in hydrogels. 1. Hydrogen-bond structure. Macromolecules 29 (1996) 6750-6760
36. Tamai Y., Tanaka H., and Nakanishi K. Molecular dynamics study of polymer-water interaction in hydrogels. 2. Hydrogen-bond dynamics. Macromolecules 29 (1996) 6761-6769
37. Tamai Y., and Tanaka H. Effects of polymer chains on structure and dynamics of supercooled water in poly(vinyl alcohol). Physical Review E 59 (1999) 5647-5654
38. Tamai Y., and Tanaka H. Structure and dynamics of poly(vinyl alcohol) hydrogel. Molecular Simulation 21 (1999) 283-301
39. Oldiges C., and Tonsing T. Molecular dynamic simulation of structural, mobility effects between dilute aqueous CH3CN solution and crosslinked PAA - part 1. Structure. Physical Chemistry Chemical Physics 4 (2002) 1628-1636
40. Oldiges C., Tonsing T., and Wittler K. Molecular dynamics simulation of structural, mobility effects between dilute aqueous CH3CN solution and crosslinked PAA - part 2. Dynamics. Physical Chemistry Chemical Physics 4 (2002) 5135-5141
41. Oldiges C., Wittler K., Tonsing T., and Alijah A. MD calculated structural properties of clusters in liquid acetonitrile/water mixtures with various contents of acetonitrile. Journal of Physical Chemistry A 106 (2002) 7147-7154
42. Jang S.S., Goddard W.A., and Kalani M.Y.S. Mechanical and transport properties of the poly(ethylene oxide)-poly(acrylic acid) double network hydrogel from molecular dynamic simulations. Journal of Physical Chemistry B 111 (2007) 1729-1737
43. Jang S.S., Goddard W.A., Kalani M.Y.S., Myung D., and Frank C.W. Mechanical and transport properties of the poly(ethylene oxide)-poly(acrylic acid) double network hydrogel from molecular dynamic simulations (vol 111B, pg 1729, 2007). Journal of Physical Chemistry B 111 (2007) 14440
44. Lee S.G., Brunello G.F., Jang S.S., Lee J.H., and Bucknall D.G. Effect of monomeric sequence on mechanical properties of P(VP-co-HEMA) hydrogels at low hydration. Journal of Physical Chemistry B 113 (2009) 6604-6612
45. Lee J.H., and Bucknall D.G. Swelling behavior and network structure of hydrogels synthesized using controlled UV-initiated free radical polymerization. Journal of Polymer Science Part B: Polymer Physics 46 (2008) 1450-1462
46. Jang S.S., and Goddard W.A. Structures and transport properties of hydrated water-soluble dendrimer-grafted polymer membranes for application to polymer electrolyte membrane fuel cells: classical molecular dynamics approach. Journal of Physical Chemistry C 111 (2007) 2759-2769
47. Jang S.S., Lin S.T., Cagin T., Molinero V., and Goddard W.A. Nanophase segregation and water dynamics in the dendrion diblock copolymer formed from the Frechet polyaryl ethereal dendrimer and linear PTFE. Journal of Physical Chemistry B 109 (2005) 10154-10167
48. Jang S.S., Molinero V., Cagin T., and Goddard W.A. Nanophase-segregation and transport in Nafion 117 from molecular dynamics simulations: effect of monomeric sequence. Journal of Physical Chemistry B 108 (2004) 3149-3157
49. Brunello G., Lee S.G., Jang S.S., and Qi Y. A molecular dynamics simulation study of hydrated sulfonated poly (ether ether ketone) for application to polymer electrolyte membrane fuel cells: effect of water content. Journal of Renewable and Sustainable Energy 1 (2009) 033101
50. Mayo S.L., Olafson B.D., and Goddard W.A. Dreiding - a generic force-field for molecular simulations. J Phys Chem-US 94 (1990) 8897-8909
51. Jang S.S., and Goddard W.A. Structures and properties of newton black films characterized using molecular dynamics simulations. Journal of Physical Chemistry B 110 (2006) 7992-8001
52. Jang S.S., Lin S.T., Maiti P.K., Blanco M., Goddard W.A., Shuler P., et al. Molecular dynamics study of a surfactant-mediated decane-water interface: effect of molecular architecture of alkyl benzene sulfonate. Journal of Physical Chemistry B 108 (2004) 12130-12140
53. Jang S.S., Jang Y.H., Kim Y.H., Goddard W.A., Flood A.H., Laursen B.W., et al. Structures and properties of self-assembled monolayers of bistable [2]rotaxanes on Au(111) surfaces from molecular dynamics simulations validated with experiment. Journal of the American Chemical Society 127 (2005) 1563-1575
54. Jang Y.H., Jang S.S., and Goddard W.A. Molecular dynamics simulation study on a monolayer of half [2]rotaxane self-assembled on Au(111). Journal of the American Chemical Society 127 (2005) 4959-4964
55. Jang S.S., Jang Y.H., Kim Y.H., Goddard W.A., Choi J.W., Heath J.R., et al. Molecular dynamics simulation of amphiphilic bistable [2]rotaxane Langmuir monolayers at the air/water interface. Journal of the American Chemical Society 127 (2005) 14804-14816
56. Levitt M., Hirshberg M., Sharon R., Laidig K.E., and Daggett V. Calibration and testing of a water model for simulation of the molecular dynamics of proteins and nucleic acids in solution. Journal of Physical Chemistry B 101 (1997) 5051-5061
57. Berendsen H.J.C., Postma J.P.M., van Gunsteren W.F., and Hermans J. Intermolecular forces (1981), Reidel, Dordrecht
58. Robinson G.W., Zhu S.-B., Singh S., and Evans M.W. Water in biology, chemistry and physics: experimental overviews and computational methodologies (1996), World Scientific, Singapore
59. Jorgensen W.L., Chandrasekhar J., Madura J.D., Impey R.W., and Klein M.L. Comparison of simple potential functions for simulating liquid water. The Journal of Chemical Physics 79 (1983) 926-935
60. Mahoney M.W., and Jorgensen W.L. A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions. The Journal of Chemical Physics 112 (2000) 8910-8922
61. Swope W.C., Andersen H.C., Berens P.H., and Wilson K.R. A computer-simulation method for the calculation of equilibrium-constants for the formation of physical clusters of molecules - application to small water clusters. The Journal of Chemical Physics 76 (1982) 637-649
62. Rappe A.K., and Goddard W.A. Charge equilibration for molecular-dynamics simulations. J Phys Chem-US 95 (1991) 3358-3363
63. Hockney R.W., and Eastwood J.W. Computer simulation using particles (1981), McGraw-Hill International Book Co, New York
64. Plimpton S. Fast parallel algorithms for short-range molecular-dynamics. Journal of Computational Physics 117 (1995) 1-19
65. Plimpton SJ, Pollock R, Stevens M. Particle-mesh ewald and rRESPA for parallel molecular dynamics simulations. In: The eighth SIAM conference on parallel processing for scientific computing, Minneapolis, MN; 1997.
66. Davis T.P., and Huglin M.B. Some mechanical-properties of poly(2-hydroxyethyl methacrylate) gels swollen in water 1,4-dioxane mixtures. Makromolekulare Chemie-Rapid Communications 9 (1988) 39-43
67. Mabilleau G., Aguado E., Stancu I.C., Cincu C., Basle M.E., and Chappard D. Effects of FGF-2 release from a hydrogel polymer on bone mass and microarchitecture. Biomaterials 29 (2008) 1593-1600
68. Soper A.K. On the determination of the pair correlation-function from liquid structure factor measurements. Chemical Physics 107 (1986) 61-74
69. Soper A.K., and Phillips M.G. A new determination of the structure of water at 25-degrees-C. Chemical Physics 107 (1986) 47-60
70. Cerius2 modeling environment vol. 4 (2005), Accelrys Inc., San Diego, CA p. 10