Short- and medium-range structure of multicomponent bioactive glasses and melts: An assessment of the performances of shell-model and rigid-ion potentials

Journal of Chemical Physics

Volumn 129, Issue 8, 2008, Pages

  Tilocca, Antonio ^a  

^a UNIVERSITY COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

BIOACTIVE GLASS; COMPUTER NETWORKS; MOLECULAR DYNAMICS; QUANTUM CHEMISTRY;

AB INITIO MOLECULAR DYNAMICS; INTER-ATOMIC FORCES; MULTI COMPONENTS; MULTI-COMPONENT GLASSES; STRUCTURAL PROPERTIES;

DYNAMICS;

BIOGLASS; GLASS; ION; OXYGEN; SILICATE; SILICON; UNCLASSIFIED DRUG;

ARTICLE; CERAMICS; CHEMICAL MODEL; CHEMISTRY; COMPUTER PROGRAM; COMPUTER SIMULATION; CONFORMATION; METHODOLOGY; PHYSICAL CHEMISTRY; TEMPERATURE;

CERAMICS; CHEMISTRY, PHYSICAL; COMPUTER SIMULATION; GLASS; IONS; MODELS, CHEMICAL; MOLECULAR CONFORMATION; OXYGEN; SILICATES; SILICON; SOFTWARE; TEMPERATURE;

EID: 50849088341     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2972146     Document Type: Article

References (53)

1. M. Cerruti and N. Sahai, Rev. Mineral. Geochem. 64, 283 (2006). 1529-6466
2. L. L. Hench, Science 0036-8075 10.1126/science.6093253 226, 630 (1984).
3. L. L. Hench, J. Am. Ceram. Soc. 81, 1705 (1998). 0002-7820
4. V. FitzGerald, D. M. Pickup, D. Greenspan, G. Sarkar, J. J. Fitzgerald, K. M. Wetherall, R. M. Moss, J. R. Jones, and R. J. Newport, Adv. Funct. Mater. 1616-301X 10.1002/adfm.200700433 17, 3746 (2007).
5. G. Linati, G. Lusvardi, G. Malavasi, L. Menabue, M. C. Menziani, P. Mustarelli, and U. Segre, J. Phys. Chem. B 1089-5647 10.1021/jp046631n 109, 4989 (2005).
6. A. Tilocca, A. N. Cormack, and N. H. de Leeuw, Chem. Mater. 0897-4756 10.1021/cm061631g 19, 95 (2007).
7. A. Tilocca, A. N. Cormack, and N. H. de Leeuw, Faraday Discuss. 0301-7249 10.1039/b617540f 136, 45 (2007).
8. A. Tilocca and A. N. Cormack, J. Phys. Chem. B 111, 14256 (2007). 1520-6106
9. C. Huang and A. N. Cormack, J. Chem. Phys. 0021-9606 10.1063/1.460814 95, 3634 (1991).
10. W. Smith, G. N. Greaves, and M. J. Gillan, J. Chem. Phys. 0021-9606 10.1063/1.470498 103, 3091 (1995).
11. J. Horbach, W. Kob, and K. Binder, J. Phys. Chem. B 1089-5647 10.1021/jp983898b 103, 4104 (1999).
12. H. Lammert and A. Heuer, Phys. Rev. B 0163-1829 10.1103/PhysRevB.72. 214202 72, 214202 (2005).
13. R. N. Mead and G. Mountjoy, J. Phys. Chem. B 1089-5647 10.1021/jp0628939 110, 14273 (2006).
14. H. Yu and W. F. van Gunsteren, Comput. Phys. Commun. 0010-4655 10.1016/j.cpc.2005.01.022 172, 69 (2005).
15. P. A. Madden and M. Wilson, Chem. Soc. Rev. 25, 339 (1996). 0306-0012
16. G. Dick and A. W. Overhauser, Phys. Rev. 112, 90 (1958).
17. S. Kerisit and S. C. Parker, J. Am. Chem. Soc. 0002-7863 10.1021/ja0487776 126, 10152 (2004).
18. J. Rosen, O. Warschkow, D. R. McKenzie, and M. M. M. Bilek, J. Chem. Phys. 0021-9606 10.1063/1.2739538 126, 204709 (2007).
19. D. Spangberg and K. Hermansson, J. Chem. Phys. 0021-9606 10.1063/1.1641191 120, 4829 (2004).
20. K. F. O'Sullivan and P. A. Madden, J. Phys.: Condens. Matter 0953-8984 10.1088/0953-8984/3/44/018 3, 8751 (1991).
21. N. Galamba and B. J. Costa Cabral, J. Chem. Phys. 0021-9606 10.1063/1.2768968 127, 094506 (2007).
22. A. Tilocca, N. H. de Leeuw, and A. N. Cormack, Phys. Rev. B 0163-1829 10.1103/PhysRevB.73.104209 73, 104209 (2006).
23. Z. Strnad, Biomaterials 13, 317 (1992). 0142-9612
24. R. G. Hill, J. Mater. Sci. Lett. 15, 1122 (1996). 0261-8028
25. L. Linati, G. Lusvardi, G. Malavasi, L. Menabue, M. C. Menziani, P. Mustarelli, A. Pedone, and U. Segre, J. Non-Cryst. Solids 354, 84 (2008).
26. C. -C. Lin, L. -C. Huang, and P. Shen, J. Non-Cryst. Solids 0022-3093 10.1016/j.jnoncrysol.2005.08.020 351, 3195 (2005).
27. D. Marx and J. Hutter, in Modern Methods and Algorithms of Quantum Chemistry, NIC Series Vol. 1, edited by, J. Grotendorst, (FZ, Julich, Germany, 2000).
28. R. Car and M. Parrinello, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett. 55.2471 55, 2471 (1985).
29. Handbook of Biomaterials Properties, edited by, J. Black, and, G. Hastings, (Chapman and Hall, London, 1998).
30. The Qn notation denotes a TO4 tetrahedron (T=Si or P) with n BOs. The theoretical Qn distribution is obtained from the MD trajectories by first determining the local coordination shell of Si and P atoms at each time step (using a distance cutoff of 2.25 Å to identify T-O bonded pairs), from which the determination of the Qn distribution is straightforward.
31. A. Tilocca, Phys. Rev. B 0163-1829 10.1103/PhysRevB.76.224202 76, 224202 (2007).
32. S. Baroni, A. Dal Corso, S. de Gironcoli, P. Giannozzi, C. Cavazzoni, G. Ballabio, S. Scondolo, G. Chiarotti, P. Focher, A. Pasquarello, K. Laasonen, A. Trave, R. Car, N. Marzari, and A. Kokalj (http://www.quantum-espresso.org).
33. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
34. D. Vanderbilt, Phys. Rev. B 0163-1829 10.1103/PhysRevB.41.7892 41, 7892 (1990).
35. W. Smith and T. R. Forester, J. Mol. Graphics 0263-7855 10.1016/S0263-7855(96)00043-4 14, 136 (1996).
36. J. Mitchell and D. Fincham, J. Phys.: Condens. Matter 0953-8984 10.1088/0953-8984/5/8/006 5, 1031 (1993).
37. M. J. Sanders, M. Leslie, and C. R. A. Catlow, J. Chem. Soc., Chem. Commun. 1984, 1271. 0022-4936
38. A. N. Cormack, J. Du, and T. R. Zeitler, Phys. Chem. Chem. Phys. 1463-9076 10.1039/b201721k 4, 3193 (2002).
39. A. N. Cormack, J. Du, and T. R. Zeitler, J. Non-Cryst. Solids 0022-3093 10.1016/S0022-3093(03)00280-1 323, 147 (2003).
40. B. W. H. van Beest, G. J. Kramer, and R. A. Van Santen, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.64.1955 64, 1955 (1990).
41. M. J. Duer, S. R. Elliott, and L. F. Gladden, J. Non-Cryst. Solids 0022-3093 10.1016/0022-3093(95)00199-9 189, 107 (1995).
42. H. Maekawa, T. Maekawa, K. Kawamura, and T. Yokokawa, J. Non-Cryst. Solids 0022-3093 10.1016/0022-3093(91)90400-Z 127, 53 (1991).
43. P. Zhang, C. Dunlap, P. Florian, P. J. Grandinetti, I. Farnan, and J. F. Stebbins, J. Non-Cryst. Solids 0022-3093 10.1016/S0022-3093(96)00601-1 204, 294 (1996).
44. B. Mysen, Eur. J. Mineral. 0935-1221 10.1127/0935-1221/2003/0015-0781 15, 781 (2003).
45. E. Leonova, I. Izquierdo-Barba, D. Arcos, A. Lopez-Noriega, N. Hedin, M. Vallet-Regi, and M. Eden, J. Phys. Chem. C 112, 5552 (2008). 1932-7447
46. For comparison, critical cooling rates between 20 and 50 K/min have been measured for alkali silicate glasses (Ref.).
47. C. S. Ray, S. T. Reis, R. K. Brow, W. Holand, and V. Rheinberger, J. Non-Cryst. Solids 0022-3093 10.1016/j.jnoncrysol.2005.03.029 351, 1350 (2005).
48. X. Yuan and A. N. Cormack, J. Non-Cryst. Solids 0022-3093 10.1016/S0022-3093(01)00363-5 283, 69 (2001).
49. V. FitzGerald, D. M. Pickup, D. Carta, D. Greenspan, and R. J. Newport, Phys. Chem. Glasses 48, 340 (2007).
50. The bimodal Qn distribution of the small RI sample is in fact anomalous, and large samples, such as those discussed in Sec., are needed to produce a Qn distribution representative of the actual performances of the potentials in this range. At the same time, the small samples can still provide an adequate representation of the local dynamics of the individual Qn species.
51. J. F. Stebbins and I. Farnan, Science 0036-8075 10.1126/science.255.5044. 586 255, 586 (1992).
52. In silicate melts, the equilibrium Qn amounts reflect disproportionation reactions involving more than two species (Ref.), and therefore there is no straightforward thermodynamic relationship between the Qn amounts and the Kn,n+1 ratios reported in Table.
53. X. Xue, J. F. Stebbins, M. Kanzaki, and R. G. Tronnes, Science 0036-8075 10.1126/science.245.4921.962 245, 962 (1989).