Effect of water content on microstructures and oxygen permeation in PSiMA-IPN-PMPC hydrogel: A molecular simulation study

Chemical Engineering Science

Volumn 78, Issue , 2012, Pages 236-245

  Sun, Delin ^a   Zhou, Jian ^a  

^a SOUTH CHINA UNIVERSITY OF TECHNOLOGY   (China)

Author keywords

Contact lenses; Diffusion; Gas adsorption; Hydrogels; Molecular simulation; Polymers

Indexed keywords

2-METHACRYLOYLOXYETHYL PHOSPHORYLCHOLINE; EFFECT OF WATER; GRAND CANONICAL MONTE CARLO; HYDROGEL CONTACT LENS; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR SIMULATIONS; OXYGEN MOLECULE; OXYGEN PERMEABILITY; OXYGEN PERMEATION; SELF-DIFFUSION COEFFICIENTS; SORPTION SITES; WATER MOLECULE;

CONTACT LENSES; DIFFUSION; GAS ADSORPTION; GLYCEROL; HYDRATION; HYDROPHOBICITY; MICROSTRUCTURE; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; MOLECULES; OXYGEN; OXYGEN PERMEABLE MEMBRANES; POLYMERS; SILICONES; SORPTION; WATER CONTENT;

HYDROGELS;

EID: 84862898996     PISSN: 00092509     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ces.2011.11.020     Document Type: Article

References (65)

1. Abbott L.J., Colina C.M. Atomistic structure generation and gas adsorption simulations of microporous polymer networks. Macromolecules 2011, 44:4511-4519.
2. Adams D.J. Grand canonical ensemble Monte Carlo for a Lennard-Jones fluid. Mol. Phys. 1975, 29:307-311.
3. Aiba S., Ohashi M., Huang S. Rapid determination of oxygen permeability of polymer membranes. Ind. Eng. Chem. Res. 1968, 7:75.
4. Berrocal M.J., Johnson R.D., Badr I.H.A., Liu M.D., Gao D.Y., Bachas L.G. Improving the blood compatibility of ion-selective electrodes by employing poly(MPC-co-BMA), a copolymer containing phosphorylcholine, as a membrane coating. Anal. Chem. 2002, 74:3644-3648.
5. + in nafion membranes. J. Phys. Chem. B 2007, 111:2490-2494.
6. Carenza M., Cojazzi G., Bracci B., Lendinara L., Vitali L., Zincani M., Yoshida M., Katakai R., Takacs E., Higa O.Z., Martellini F. The state of water in thermoresponsive poly(acryloyl-L-proline methyl ester) hydrogels observed by DSC and 1H NMR relaxometry. Radiat. Phys. Chem. 1999, 55:209-218.
7. Carr L.R., Xue H., Jiang S.Y. Functionalizable and nonfouling zwitterionic carboxybetaine hydrogels with a carboxybetaine dimethacrylate crosslinker. Biomaterials 2011, 32:961-968.
8. Chiessi E., Cavalieri F., Paradossi G. Water and polymer dynamics in chemically cross-linked hydrogels of poly(vinyl alcohol): a molecular dynamics simulation study. J. Phys. Chem. B 2007, 111:2820-2827.
9. Compañ V., Guzmán J., Riande E. A potentiostatic study of oxygen transmissibility and permeability through hydrogel membranes. Biomaterials 1998, 19:2139-2145.
10. Compañ V., Andrio A., López-Alemany A., Riande E., Refojo M.F. Oxygen permeability of hydrogel contact lenses with organosilicon moieties. Biomaterials 2002, 23:2767-2772.
11. Compañ V., Guzmán J., Riande E. A potentiostatic study of oxygen transmissibility and permeability through hydrogel membranes. Biomaterials 2005, 19:2139-2145.
12. Demontis P., Jobic H., Gonzalez M.A., Suffritti G.B. Diffusion of water in zeolites NaX and NaY studied by quasi-elastic neutron scattering and computer simulation. J. Phys. Chem. C 2009, 113:12373-12379.
13. Devanathan R., Venkatnathan A., Dupuis M. Atomistic simulation of nafion membrane. 2. Dynamics of water molecules and hydronium ions. J. Phys. Chem. B 2007, 111:13006-13013.
14. Efron N., Morgan P.B., Cameron I.D., Brennan N.A., Goodwin M. Oxygen permeability and water content of silicone hydrogel contact lens materials. Optom. Vis. Sci. 2007, 84:328-337.
15. Elschenbroich C.H., Salzer A. Organometallics 1992, VCh, Weinhein, Germany.
16. Farris S., Schaich K.M., Liu L.S., Piergiovanni L., Yam K.L. Development of polyion-complex hydrogels as an alternative approach for the production of bio-based polymers for food packaging applications: a review. Trends Food Sci. Technol. 2009, 20:316-332.
17. Ferrer G.G., Pradas M.M., Ribelles J.L.G., Colomer F.R., Castilla-Cortázar I., Vidaurre A. Influence of the nature of the porous confining network on the sorption, diffusion and mechanical properties of hydrogel IPNs. Eur. Polym. J. 2010, 46:774-782.
18. Goda T., Matsuno R., Konno T., Takai M., Ishihara K. Protein adsorption resistance and oxygen permeability of chemically crosslinked phospholipid polymer hydrogel for ophthalmologic biomaterials. J. Biomed. Mater. Res. Part B: Appl. Biomater. 2008, 89B:184-190.
19. Fried J.R., Ren P. The atomistic simulation of the gas permeability of poly(organophosphazenes), Part 1. Poly(dibutoxyphosphazenes). Computat. Theor. Polym. Sci. 2000, 10:447-463.
20. Harvitt D., Bonanno J. Re-evaluation of the oxygen diffusion model for predicting minimum contact lens Dk/t values needed to avoid corneal anoxia. Optom. Vis. Sci. 1999, 76:712-719.
21. Hoffman A.S. Hydrogels for biomedical applications. Adv. Drug Del. Rev. 2002, 43:3-12.
22. Ishihara K., Takai M. Bioinspired interface for nanobiodevices based on phospholipid polymer Chem. J. R. Soc. Interface 2009, 6:279-291.
23. Iwata R., Suk-ln P., Hoven V.P., Takahara A., Akiyoshi K., Iwasaki Y. Control of nanobiointerfaces generated from well-defined biomimetic polymer brushed for protein and cell manipulations. Biomacromolecules 2004, 5:2308-2314.
24. Jang S.S., Goddard W.A., Kalani M.Y.S. Mechanical and transport properties of the poly(ethylene oxide)-poly(acrylic acid) double network hydrogel from molecular dynamic simulations. J.Phys. Chem. B 2007, 111:1729-1737.
25. Jhon M.S., Andrade J.D. Water and hydrogels. J. Biomed. Mater. Res. 1973, 7:509-522.
26. Lee S.G., Brunello G.F., Jang S.S., Lee J.H., Bucknall D.G. Effect of monomeric sequence on mechanical properties of P(VP-co-HEMA) hydrogels at low hydration. J. Phys. Chem. B 2009, 113:6604-6612.
27. Lee S.G., Brunello G.F., Jang S.S., Bucknall D.G. Molecular dynamics simulation study of P(VP-co-HEMA) hydrogels: Effect of water content on equilibrium structures and mechanical properties. Biomaterials 2009, 30:6130-6141.
28. - using the OSS2 model. Bull. Korean Chem. Soc. 2006, 27:1154-1158.
29. Li W.B., Xue F., Cheng R.S. States of water in partially swollen poly(vinyl alcohol) hydrogels. Polymer 2005, 46:12026-12031.
30. Liu L., Chakma A., Feng X.S. Gas permeation through water-swollen hydrogel membranes. J. Membr. Sci. 2008, 310:66-75.
31. MacKerell A.D., Wiorkiewicz-Kuczera J., Karplus M. An all-atom empirical energy function for the simulation of nucleic acids. J ACS 1995, 117:11946-11975.
32. Mahajan C.V., Ganesan V. Atomistic simulations of structure of solvated sulfonated poly(ether ether ketone) membranes and their comparisons to nafion: II. structure and transport properties of water, hydronium ions, and methanol. J. Phys. Chem. B 2010, 114:8367-8373.
33. McConVille P., Pope J.M. A comparison of water binding and mobility in contact lens hydrogels from NMR measurements of the water self-diffusion coefficient. Polymer 2000, 41:9081-9088.
34. 2 relaxation in contact lens hydrogels as a probe of water mobility. Polymer 2001, 42:3559-3568.
35. Mirejovsky D., Patel A.S., Young G. Water properties of hydrogel contact lens materials: a possible predictive model for corneal desiccation staining. Biomaterials 1993, 14:1080-1088.
36. Morgan P.B., Nathan E. Comparative clinical performance of two silicone hydrogel contact lenses for continuous wear. Clin. Exp. Optom. 2002, 85:183-192.
37. Morisaku T., Watanabe J., Konno T., Takai M., Ishihara K. Hydration of phosphorylcholine groups attached to highly swollen polymer hydrogels studied by thermal analysis. Polymer 2003, 49:4652-4657.
38. Müller-Plathe F. Permeation of polymers-a computational approach. Acta Polym. 1994, 45:259-293.
39. Nakabayashi N., Williams D.F. Preparation of non-thrombogenic materials using 2-methacryloyloxyethyl phosphorylcholine. Biomaterials 2003, 24:2431-2435.
40. Netz P.A., Dorfmüller T. Computer simulation studies on the polymer-Induced modification of water properties in polyacrylamide hydrogels. J.Phys. Chem. B 1998, 102:4875-4886.
41. Nicolson P.C., Vogt J. Soft contact lens polymers: an evolution. Biomaterials 2001, 22:3273-3283.
42. Ostrowska-Czubenko J., Gierszewska-Deuzyńska M. Effect of ionic crosslinking on the water state in hydrogel chitosan membrane. Carbohydr. Polym. 2009, 77:590-598.
43. Ostwal M.M., Sahimi M., Tsotsis T.T. Water harvesting using a conducting polymer: a study by molecular dynamics simulation. Phys. Rev. E 2009, 79:1-16.
44. Peppas N.A., Bures P., Leobandung W., Ichikawa H. Hydrogels in pharmaceutical formulations. Eur.J.Pharm. Biopharm. 2000, 50:27-46.
45. Ping Z.H., Nguyen Q.T., Chen S.M., Zhou J.Q., Ding Y.D. States of water in different hydrophilic polymers-DSC and FTIR studies. Polymer 2001, 42:8461-8467.
46. Qiao Z.W., Wu Y.L., Li X.W., Zhou J. Molecular simulation on the separation of water/ethanol azeotropic mixture by poly(vinyl alcohol) membrane. Fluid Phase Equilib. 2011, 302:14-20.
47. Rochow E.G. Silicone and Silicones 1990, Springer-Verlag, Berlin, Germany.
48. Santos L., Rodrigues D., Lira M., Oliveira M.E., Oliveira R., Vilar E.Y., Azeredo J. The influence of surface treatment on hydrophobicity, protein adsorption and microbial colonisation of silicone hydrogel contact lenses. Contact Lens Anterior Eye 2007, 30:183-188.
49. Shimizu T., Goda T., Minoura N., Takai M., Ishihara K. Super-hydrophilic silicone hydrogels with interpenetrating poly(2-methacryloyloxyethyl phosphorylcholine) networks. Biomaterials 2010, 31:3274-3280.
50. Starodubtsev S.G., Pavlov E.A. Permeability of contact lenses for oxygen dissolved in water. Pharm. Chem. J. 1984, 18:65-70.
51. Sun H. COMPASS: an ab initio force-field optimized for condensed-phase applications overview with details on alkane and benzene compounds. J. Phys. Chem. B 1998, 102:7338-7364.
52. Swope W.C., Andersen H.C., Berens P.H., 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. J. Chem. Phys. 1982, 76:637-649.
53. Tamai Y., Tanaka H. Molecular dynamics study of polymer-water interaction in hydrogels. 1. hydrogen-bond structure. Macromolecules 1996, 29:6750-6760.
54. Tao C.G., Feng H.J., Zhou J., Lu L.H., Lu X.H. Molecular simulation of oxygen adsorption and diffusion in polypropylene. Acta Phys.-Chim. Sin. 2009, 25:1373-1378.
55. Tocci E., Gugliuzza A., De Lorenzo L., Macchione M., De Luca G., Drioli E. Transport properties of a co-poly(amide-12-b-ethylene oxide) membrane: a comparative study between experimental and molecular modelling results. J. Membr. Sci. 2008, 323:316-327.
56. Tönsing T., Oldiges C. Molecular dynamics simulation study on structure of water in crosslinked poly(N-isopropylacrylamide) hydrogels. Phys. Chem. Chem. Phys. 2001, 3:5542-5549.
57. Wang J.Q., Satoh M. Water properties in a novel thermoswelling poly(vinyl alcohol) derivative hydrogel as studied by nuclear magnetic resonance and Fourier transform infrared spectroscopy. Langmuir 2010, 26:13607-13613.
58. Wang T., Gunasekaran S. State of water in chitosan-PVA hydrogel. J. Appl. Polym. Sci. 2006, 101:3227-3232.
59. Wang Y.J., Tan G.X., Zhang S.J., Guang Y.X. Influence of water states in hydrogels on the transmissibility and permeability of oxygen in contact lens materials. Appl. Surf. Sci. 2008, 255:604-606.
60. Watanabe J., Kiritoshi Y., Nam K.W., Ishihara K. Hydrogels. Encyclopedia Biomater. Biomed. Eng. 2004, 790-801.
61. Wu Y.B., Joseph S., Aluru N.R. Effect of cross-linking on the diffusion of water, ions, and small molecules in hydrogels. J. Phys. Chem. B 2009, 113:3512-3520.
62. Yang J.Z., Chen Y., Zhu A.M., Liu Q.L., Wu.J.Y. Analyzing diffusion behaviors of methanol/water through MFI membranes by molecular simulation. J. Membr. Sci. 2008, 318:327-333.
63. Yang W., Xue H., Carr L.R., Wang J., Jiang S.Y. Zwitterionic poly(carboxybetaine) hydrogels for glucose biosensors in complex media. Biosens. Bioelectron. 2011, 26:2454-2459.
64. Zhang Q.G., Liu Q.L., Chen Y., Wu J.Y., Zhu.A.M. Microstructure dependent diffusion of water-ethanol in swollen poly(vinyl alcohol): a molecular dynamics simulation study. Chem. Eng. Sci. 2009, 64:334-340.
65. Zhao Z.J., Wang Q., Zhang L., Wu T. Structured water and water-polymer interactions in hydrogels of molecularly imprinted polymers. J. Phys. Chem. B 2008, 112:7515-7521.