The initial stages of bioglass dissolution: A Car-Parrinello molecular-dynamics study of the glass-water interface

Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences

Volumn 467, Issue 2131, 2011, Pages 2102-2111

  Tilocca, Antonio ^a   Cormack, Alastair N ^b  

^a UNIVERSITY COLLEGE LONDON   (United Kingdom)

^b ALFRED UNIVERSITY   (United States)

Author keywords

Bioglass; Dissolution; Molecular dynamics simulations

Indexed keywords

45S5 BIOGLASS; BIOACTIVE PROPERTIES; BIOGLASS SURFACE; CAR-PARRINELLO MOLECULAR-DYNAMICS; CLOSE PROXIMITY; DISSOLUTION STAGE; GLASS SURFACES; GLASS-WATER INTERFACE; HYDROGEN BOND NETWORKS; INITIAL STAGES; LIQUID WATER; MOLECULAR DYNAMICS SIMULATIONS; PHYSIOLOGICAL ENVIRONMENT; POTENTIAL MECHANISM; SURFACE SILANOLS; WATER DISSOCIATION; WATER LAYERS;

BIOACTIVE GLASS; BIOLOGICAL MATERIALS; DISSOLUTION; ION EXCHANGE; SODIUM;

PHASE INTERFACES;

EID: 79959921469     PISSN: 13645021     EISSN: 14712946     Source Type: Journal    
DOI: 10.1098/rspa.2010.0519     Document Type: Conference Paper

References (27)

1. Adeagbo, W. A., Doltsinis, N. L., Klevakina, K. & Renner, J. 2008 Transport processes at α-quartz-water interfaces: insights from first-principles molecular dynamics simulations. Chem. Phys. Chem. 9, 994-1002. (doi:10.1002/cphc.200700819)
2. Bolis, V., Busco, C., Aina, V., Morterra, C. & Ugliengo, P. 2008 Surface properties of silica-based biomaterials: Ca species at the surface of amorphous silica as model sites. J. Phys. Chem. C 112, 16879-16892. (doi:10.1021/jp805206z)
3. Car, R. & Parrinello, M. 1985 Unified approach for molecular dynamics and density-functional theory. Phys. Rev. Lett. 55, 2471-2474. (doi:10.1103/PhysRevLett.55.2471)
4. Clark Jr, A. E., Pantano Jr, C. J. & Hench, L. L. 1976 Auger spectroscopic analysis of bioglass corrosion films. J. Am. Ceram. Soc. 59, 37-39. (doi:10.1111/j.1151-2916.1976. tb09382.x)
5. Giannozzi, P. et al. 2009 QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials. J. Phys., Condens. Matter 21, 395502. (doi:10.1088/0953-8984/21/39/395502)
6. 2 (101). Nat. Mat. 8, 585-589. (doi:10.1038/nmat2466)
7. Hench, L. L. 1998 Bioceramics. J. Am. Ceram. Soc. 81, 1705-1728. (doi:10.1111/j.1151-2916.1998. tb02540.x)
8. Jallot, E., Benhayoune, H., Kilian, L., Josset, Y. & Balossier, G. 2001 An original method to assess short-term physicochemical reactions at the periphery of bioactive glass particles in biological fluids. Langmuir 17, 4467-4470. (doi:10.1021/la001669m) (Pubitemid 35330242)
9. Knowles, J. C. 2003 Phosphate based glasses for biomedical applications. J. Mater. Chem. 13, 2395-2401. (doi:10.1039/b307119g)
10. Marx, D. & Hütter, J. 2000 Ab initio molecular dynamics: theory and implementation. In Modern methods and algorithms of quantum chemistry, NIC series, vol. 1 (ed. J. Grotendorst), pp. 301-449. Jülich, Germany: John von Neumann Institute for Computing.
11. Mischler, C., Horbach, J., Kob, W. & Binder, K. 2005 Water adsorption on amorphous silica surfaces: a Car-Parrinello simulation study. J. Phys., Condens. Matter 17, 4005. (doi:10.1088/0953-8984/17/26/001) (Pubitemid 40872120)
12. 2 glassceramics. J. Non-Cryst. Solids 292, 115-126. (doi:10.1016/S0022-3093 (01) 00822-5)
13. Perdew, J. P., Burke, K. & Ernzerhof, M. 1996 Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865-3868. (doi:10.1103/ PhysRevLett.77.3865) (Pubitemid 126631804)
14. Sahai, N. & Anseau, M. 2005 Cyclic silicate active site and stereochemical match for apatite nucleation on pseudowollastonite bioceramics-bone interfaces. Biomaterials 26, 5763-5770. (doi:10.1016/j. biomaterials.2005.02.037) (Pubitemid 40803457)
15. Sit, P. H.-L. & Marzari, N. 2005 Static and dynamical properties of heavy water at ambient conditions from first-principles molecular dynamics. J. Chem. Phys. 122, 204510. (doi:10.1063/1.1908913) (Pubitemid 40858511)
16. Tilocca, A. 2007 Structure and dynamics of bioactive phosphosilicate glasses and melts from ab initio molecular dynamics simulations. Phys. Rev. B 76, 224202. (doi:10.1103/PhysRevB. 76.224202)
17. Tilocca, A. 2009 Structural models of bioactive glasses from molecular dynamics simulations. Proc. R. Soc. A 465, 1003-1027. (doi:10.1098/rspa.2008. 0462)
18. Tilocca, A. 2010a Models of structure, dynamics and reactivity of bioglasses: a review. J. Mater. Chem. 20, 6848-6858. (doi:10.1039/c0jm01081b)
19. Tilocca, A. 2010b Sodium migration pathways in multicomponent silicate glasses: Car-Parrinello molecular dynamics simulations. J. Chem. Phys. 133, 014701. (doi:10.1063/1.3456712)
20. Tilocca, A. & Cormack, A. N. 2007 Structural effects of phosphorus inclusion in bioactive silicate glasses. J. Phys. Chem. B 111, 14256-14264. (doi:10.1021/jp075677o)
21. 2 (101) surfaces. J. Phys. Chem. B 108, 4743-4751. (doi:10.1021/jp037685k)
22. 2 (101). Langmuir 20, 8379-8384. (doi:10.1021/la048937r)
23. Tilocca, A. & Cormack, A. N. 2008 Exploring the surface of bioactive glasses: water adsorption and reactivity. J. Phys. Chem. C 112, 11936-11945. (doi:10.1021/jp803541j)
24. Tilocca, A. & Cormack, A. N. 2009 Modeling the water-bioglass interface by ab-initio molecular dynamics simulations. ACS Appl. Mater. Interfaces 1, 1324-1333. (doi:10.1021/am900198t)
25. Todorova, T., Seitsonen, A. P., Hutter, J., Kuo, I. W. & Mundy, C. J. 2006 Molecular dynamics simulation of liquid water: hybrid density functionals. J. Phys. Chem. B 110, 3685-3691. (doi:10.1021/jp055127v)
26. Vanderbilt, D. 1990 Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys. Rev. B 41, 7892-7895. (doi:10.1103/PhysRevB.41.7892)
27. Xynos, I. D., Edgar, A. J., Buttery, L. D. K., Hench, L. L. & Polak, J. M. 2001 Gene-expression profiling of human osteoblasts following treatment with the ionic products of bioglass (R) 45S5 dissolution. J. Biomed. Mater. Res. 55, 151-157. (doi:10.1002/1097-4636 (200105) 55:2<151:: AID-JBM1001>3.0. CO;2-D) (Pubitemid 32198497)