Abstract
In the last decades, most experimental efforts have been devoted to design bioactive glasses (please consult the Editor’s note in order to clarify the usage of the terms bioglass, bioactive glass and biocompatible glasses) with enhanced biological and mechanical properties by adding specific ions to known bioactive compositions. Concurrently, computational research has been focused to the understanding of the relationships between bioactivity and composition by rationalization of the role of the doping ions. Thus, a deep knowledge of the structural organization of the constituent atoms of the bioactive glasses has been gained by the employment of ab initio and classical molecular dynamics simulations techniques. This chapter reviews the recent successes in this field by presenting, in a concise way, the structure–properties relationships of silicate, phospho-silicate and phosphate glasses with potential bioactive properties.
This is a preview of subscription content, log in via an institution.
Buying options
Tax calculation will be finalised at checkout
Purchases are for personal use only
Learn about institutional subscriptionsReferences
Jones, J.R.: Review of bioactive glass: from Hench to hybrids. Acta Biomater. 9, 4457–4486 (2013)
Brauer, D.S.: Bioactive glasses—structure and properties. Angew. Chem. Int. Ed. 54, 4160–4181 (2015)
Hench, L.L.: Bioceramics. J. Am. Ceram. Soc. 81, 1705–1728 (1998)
Martin, R.A., Yue, S., Hanna, J.V., Lee, P.D., Newport, R.J., Smith, M.E., et al.: Characterizing the hierarchical structures of bioactive sol–gel silicate glass and hybrid scaffolds for bone regeneration. Philos. Transact. A Math. Phys. Eng. Sci. 370, 1422–1443 (2012)
Pedone, A.: Properties calculations of silica-based glasses by atomistic simulations techniques: a review. J. Phys. Chem. C 113, 20773–20784 (2009)
Malavasi, G., Menziani, M.C., Pedone, A., Civalleri, B., Corno, M., Ugliengo, P.: A computational multiscale strategy to the study of amorphous materials. Theor. Chem. Acc. 117, 933–942 (2007)
Malavasi, G., Pedone, A., Menziani, M.C.: Towards a quantitative rationalization of multicomponent glass properties by means of molecular dynamics simulations. Mol. Simul. 32, 1045–1055 (2006)
Pedone, A., Menziani, M.C.: Computational modeling of silicate glasses: a quantitative structure–property relationship perspective. In: Massobrio, C., Du, J., Bernasconi, M., Salmon, P.S. (eds.) Molecular Dynamic Simulation of Disordered Materials [Internet], pp. 113–35. Springer, New York (2015) [cited 2015 Aug 24]. http://link.springer.com/chapter/10.1007/978-3-319-15675-0_5
Tilocca, A.: Rationalizing the biodegradation of glasses for biomedical applications through classical and ab-initio simulations. In: Massobrio, C., Du, J., Bernasconi, M., Salmon, P.S. (eds.) Molecular Dynamic Simulation of Disordered Materials [Internet]. Springer, New York, pp. 255–273 (2015) [cited 2015 Aug 24]. http://link.springer.com/chapter/10.1007/978-3-319-15675-0_10
Tilocca, A.: Current challenges in atomistic simulations of glasses for biomedical applications. Phys. Chem. Chem. Phys. 16, 3874–3880 (2014)
Du, J.: Challenges in molecular dynamics simulations of multicomponent oxide glasses. In: Massobrio, C., Du, J., Bernasconi, M., Salmon, P.S. (eds.) Molecular Dynamic Simulation of Disordered Materials [Internet]. Springer, New York, pp. 157–180 (2015) [cited 2015 Aug 24]. http://link.springer.com/chapter/10.1007/978-3-319-15675-0_7
Tilocca, A.: Structural models of bioactive glasses from molecular dynamics simulations. In: Proceeding of the Royal Society of London A Mathematical, Physical and Engineering Sciences (2009). rspa.2008.0462
Cormack, A.N., Tilocca, A.: Structure and biological activity of glasses and ceramics. Philos. Transact. A Math. Phys. Eng. Sci. 370, 1271–1280 (2012)
Allen, M.P., Tildesley, D.J.: Computer Simulation of Liquids. Clarendon Press, Oxford (1987)
Pedone, A., Corno, M., Civalleri, B., Malavasi, G., Menziani, M.C., Segre, U., et al.: An ab initio parameterized interatomic force field for hydroxyapatite. J. Mater. Chem. 17, 2061–2068 (2007)
Pedone, A., Malavasi, G., Menziani, M.C., Cormack, A.N., Segre, U.: A new self-consistent empirical interatomic potential model for oxides, silicates, and silica-based glasses. J. Phys. Chem. B 110, 11780–11795 (2006)
Tilocca, A., de Leeuw, N.H., Cormack, A.N.: Shell-model molecular dynamics calculations of modified silicate glasses. Phys. Rev. B. 73, 104209 (2006)
Tilocca, A.: Short- and medium-range structure of multicomponent bioactive glasses and melts: an assessment of the performances of shell-model and rigid-ion potentials. J. Chem. Phys. 129, 084504 (2008)
Yu, H., van Gunsteren, W.F.: Accounting for polarization in molecular simulation. Comput. Phys. Commun. 172, 69–85 (2005)
Ispas, S., Benoit, M., Jund, P., Jullien, R.: Structural and electronic properties of the sodium tetrasilicate glass Na2Si4O9 from classical and ab initio molecular dynamics simulations. Phys. Rev. B 64, 214206 (2001)
Tilocca, A., de Leeuw, N.H.: Structural and electronic properties of modified sodium and soda-lime silicate glasses by Car-Parrinello molecular dynamics. J. Mater. Chem. 16, 1950–1955 (2006)
Tilocca, A., de Leeuw, N.H.: Ab initio molecular dynamics study of 45S5 bioactive silicate glass. J. Phys. Chem. B 110, 25810–25816 (2006)
Corno, M., Pedone, A., Dovesi, R., Ugliengo, P.: B3LYP simulation of the full vibrational spectrum of 45S5 bioactive silicate glass compared to nu-silica. Chem. Mater. 20, 5610–5621 (2008)
Corno, M., Pedone, A.: Vibrational features of phospho-silicate glasses: Periodic B3LYP simulations. Chem. Phys. Lett. 476, 218–222 (2009)
Pedone, A., Charpentier, T., Malavasi, G., Menziani, M.C.: New insights into the atomic structure of 45S5 bioglass by means of solid-state NMR spectroscopy and accurate first-principles simulations. Chem. Mater. 22, 5644–5652 (2010)
Charpentier, T., Menziani, M.C., Pedone, A.: Computational simulations of solid state NMR spectra: a new era in structure determination of oxide glasses. Rsc Adv. 3, 10550–10578 (2013)
Tilocca, A., Cormack, A.N., de Leeuw, N.H.: The structure of bioactive silicate glasses: new insight from molecular dynamics simulations. Chem. Mater. 19, 95–103 (2007)
Tilocca, A., Cormack, A.N., de Leeuw, N.H.: The formation of nanoscale structures in soluble phosphosilicate glasses for biomedical applications: MD simulations. Faraday Discuss. 136, 45–55 (2007)
Hill, R.G., Brauer, D.S.: Predicting the bioactivity of glasses using the network connectivity or split network models. J. Non Cryst. Solids 357, 3884–3887 (2011)
Malavasi, G., Menabue, L., Menziani, M.C., Pedone, A., Salinas, A.J., Vallet-Regi, M.: New insights into the bioactivity of SiO2–CaO and SiO2–CaO–P2O5 sol–gel glasses by molecular dynamics simulations. J. Sol–Gel. Sci. Technol. 67, 208–219 (2013)
Lusvardi, G., Malavasi, G., Tarsitano, F., Menabue, L., Menziani, M.C., Pedone, A.: Quantitative structure–property relationships of potentially bioactive fluoro phospho-silicate glasses. J. Phys. Chem. B 113, 10331–10338 (2009)
Christie, J.K., Pedone, A., Menziani, M.C., Tilocca, A.: Fluorine environment in bioactive glasses: ab initio molecular dynamics simulations. J. Phys. Chem. B 115, 2038–2045 (2011)
Lusvardi, G., Malavasi, G., Cortada, M., Menabue, L., Menziani, M.C., Pedone, A., et al.: Elucidation of the structural role of fluorine in potentially bioactive glasses by experimental and computational investigation. J. Phys. Chem. B 112, 12730–12739 (2008)
Christie, J.K., Tilocca, A.: Integrating biological activity into radioisotope vectors: molecular dynamics models of yttrium-doped bioactive glasses. J. Mater. Chem. 22, 12023–12031 (2012)
Pedone, A., Malavasi, G., Menziani, M.C.: Computational insight into the effect of CaO/MgO substitution on the structural properties of phospho-silicate bioactive glasses. J. Phys. Chem. C 113, 15723–15730 (2009)
Christie, J.K., Tilocca, A.: Molecular dynamics simulations and structural descriptors of radioisotope glass vectors for in situ radiotherapy. J. Phys. Chem. B 116, 12614–12620 (2012)
Christie, J.K., Tilocca, A.: Aluminosilicate glasses as yttrium vectors for in situ radiotherapy: understanding composition-durability effects through molecular dynamics simulations. Chem. Mater. 22, 3725–3734 (2010)
Malavasi, G., Pedone, A., Menziani, M.C.: Study of the structural role of gallium and aluminum in 45S5 bioactive glasses by molecular dynamics simulations. J. Phys. Chem. B 117, 4142–4150 (2013)
Lusvardi, G., Malavasi, G., Menabue, L., Menziani, M.C., Pedone, A., Segre, U.: A computational tool for the prediction of crystalline phases obtained from controlled crystallization of glasses. J. Phys. Chem. B 109, 21586–21592 (2005)
Malavasi, G., Lusvardi, G., Pedone, A., Menziani, M.C., Dappiaggi, M., Gualtieri, A., et al.: Crystallization kinetics of bioactive glasses in the ZnO–Na2O–CaO–SiO2 system. J. Phys. Chem. A 111, 8401–8408 (2007)
Hench, L.L., Splinter, R.J., Allen, W.C., Greenlee, T.K.: Bonding mechanisms at the interface of ceramic prosthetic materials. J. Biomed. Mater. Res. 5, 117–141 (1971)
Kokubo, T.: Surface chemistry of bioactive glass-ceramics. J. Non Cryst. Solids 120, 138–151 (1990)
Xynos, I.D., Edgar, A.J., Buttery, L.D., Hench, L.L., Polak, J.M.: Gene-expression profiling of human osteoblasts following treatment with the ionic products of Bioglass 45S5 dissolution. J. Biomed. Mater. Res. 55, 151–157 (2001)
Karlsson, K.H., Fröberg, K., Ringbom, T.: A structural approach to bone adhering of bioactive glasses. J. Non Cryst. Solids 112, 69–72 (1989)
Hill, R.: An alternative view of the degradation of bioglass. J. Mater. Sci. Lett. 15, 1122–1125 (1996)
Lockyer, M.W.G., Holland, D., Dupree, R.: NMR investigation of the structure of some bioactive and related glasses. J. Non Cryst. Solids 188, 207–219 (1995)
Elgayar, I., Aliev, A.E., Boccaccini, A.R., Hill, R.G.: Structural analysis of bioactive glasses. J. Non Cryst. Solids 351, 173–183 (2005)
Pedone, A., Charpentier, T., Menziani, M.C.: The structure of fluoride-containing bioactive glasses: new insights from first-principles calculations and solid state NMR spectroscopy. J. Mater. Chem. 22, 12599–12608 (2012)
Linati, L., Lusvardi, G., Malavasi, G., Menabue, L., Menziani, M.C., Mustarelli, P., et al.: Qualitative and quantitative structure–property relationships analysis of multicomponent potential bioglasses. J. Phys. Chem. B 109, 4989–4998 (2005)
Fayon, F., Duée, C., Poumeyrol, T., Allix, M., Massiot, D.: Evidence of Nanometric-sized phosphate clusters in bioactive glasses as revealed by solid-state 31P NMR. J. Phys. Chem. C 117, 2283–2288 (2013)
Xiang, Y., Du, J.: Effect of strontium substitution on the structure of 45S5 bioglasses. Chem. Mater. 23, 2703–2717 (2011)
Stevensson, B., Mathew, R., Edén, M.: Assessing the phosphate distribution in bioactive phosphosilicate glasses by 31P solid-state NMR and molecular dynamics simulations. J. Phys. Chem. B 118, 8863–8876 (2014)
Tilocca, A., Cormack, A.N.: Structural effects of phosphorus inclusion in bioactive silicate glasses. J. Phys. Chem. B 111, 14256–14264 (2007)
Linati, L., Lusvardi, G., Malavasi, G., Menabue, L., Menziani, M.C., Mustarelli, P., et al.: Medium-range order in phospho-silicate bioactive glasses: insights from MAS–NMR spectra, chemical durability experiments and molecular dynamics simulations. J. Non Cryst. Solids 354, 84–89 (2008)
Mathew, R., Stevensson, B., Edén, M.: Na/ca intermixing around silicate and phosphate groups in bioactive phosphosilicate glasses revealed by heteronuclear solid-state NMR and molecular dynamics simulations. J. Phys. Chem. B 119, 5701–5715 (2015)
Mathew, R., Stevensson, B., Tilocca, A., Edén, M.: Toward a rational design of bioactive glasses with optimal structural features: composition-structure correlations unveiled by solid-state NMR and MD simulations. J. Phys. Chem. B 118, 833–844 (2014)
Hoppe, A., Güldal, N.S., Boccaccini, A.R.: A review of the biological response to ionic dissolution products from bioactive glasses and glass-ceramics. Biomaterials 32, 2757–2774 (2011)
Pedone, A., Malavasi, G., Menziani, M.C., Segre, U., Cormack, A.N.: Role of magnesium in soda-lime glasses: insight into structural, transport, and mechanical properties through computer simulations. J. Phys. Chem. C 112, 11034–11041 (2008)
Kapoor, S., Semitela, Â., Goel, A., Xiang, Y., Du, J., Lourenço, A.H., et al.: Understanding the composition-structure-bioactivity relationships in diopside (CaO · MgO · 2SiO2)-tricalcium phosphate (3CaO · P2O5) glass system. Acta Biomater. 15, 210–226 (2015)
Du, J., Xiang, Y.: Effect of strontium substitution on the structure, ionic diffusion and dynamic properties of 45S5 Bioactive glasses. J. Non Cryst. Solids 358, 1059–1071 (2012)
Lusvardi, G., Malavasi, G., Menabue, L., Menziani, M.C.: Synthesis, characterization, and molecular dynamics simulation of Na2O–CaO–SiO2–ZnO glasses. J. Phys. Chem. B 106, 9753–9760 (2002)
Lusvardi, G., Malavasi, G., Menabue, L., Menziani, M.C.: A combined experimental-computational strategy for the design, synthesis and characterization of bioactive zinc-silicate glasses. Key Eng. Mater. 377, 211–224 (2008)
Lusvardi, G., Malavasi, G., Menabue, L., Menziani, M.C., Pedone, A., Segre, U.: Density of multicomponent silica-based potential bioglasses: quantitative structure–property relationships (QSPR) analysis. J. Eur. Ceram. Soc. 27, 499–504 (2007)
Lusvardi, G., Malavasi, G., Menabue, L., Menziani, M.C., Segre, U., Carnasciali, M.M., et al.: A combined experimental and computational approach to (Na2O)1 – x · CaO · (ZnO)x · 2SiO2 glasses characterization. J. Non Cryst. Solids 345–346, 710–714 (2004)
Lusvardi, G., Malavasi, G., Menabue, L., Menziani, M.C., Pedone, A., Segre, U., et al.: Properties of zinc releasing surfaces for clinical applications. J. Biomater. Appl. 22, 505–526 (2008)
Lusvardi, G., Zaffe, D., Menabue, L., Bertoldi, C., Malavasi, G., Consolo, U.: In vitro and in vivo behaviour of zinc-doped phosphosilicate glasses. Acta Biomater. 5, 419–428 (2009)
Goel, A., Kapoor, S., Tilocca, A., Rajagopal, R.R., Ferreira, J.M.F.: Structural role of zinc in biodegradation of alkali-free bioactive glasses. J. Mater. Chem. B 1, 3073–3082 (2013)
Xiang, Y., Du, J., Skinner, L.B., Benmore, C.J., Wren, A.W., Boyd, D.J., et al.: Structure and diffusion of ZnO–SrO–CaO–Na2O–SiO2 bioactive glasses: a combined high energy X-ray diffraction and molecular dynamics simulations study. RSC Adv. 3, 5966–5978 (2013)
Kapoor, S., Goel, A., Tilocca, A., Dhuna, V., Bhatia, G., Dhuna, K., et al.: Role of glass structure in defining the chemical dissolution behavior, bioactivity and antioxidant properties of zinc and strontium co-doped alkali-free phosphosilicate glasses. Acta Biomater. 10, 3264–3278 (2014)
Rabiee, S.M., Nazparvar, N., Azizian, M., Vashaee, D., Tayebi, L.: Effect of ion substitution on properties of bioactive glasses: a review. Ceram. Int. 41, 7241–7251 (2015)
Tilocca, A.: Models of structure, dynamics and reactivity of bioglasses: a review. J. Mater. Chem. 20, 6848–6858 (2010)
Lusvardi, G., Malavasi, G., Menabue, L., Aina, V., Morterra, C.: Fluoride-containing bioactive glasses: surface reactivity in simulated body fluids solutions. Acta Biomater. 5, 3548–3562 (2009)
Nicolini, V., Gambuzzi, E., Malavasi, G., Menabue, L., Menziani, M.C., Lusvardi, G., et al.: Evidence of catalase mimetic activity in Ce3+/Ce4+ doped bioactive glasses. J. Phys. Chem. B 119, 4009–4019 (2015)
Nicolini, V., Varini, E., Malavasi, G., Menabue, L., Menziani, M.C., Lusvardi, G., et al.: The effect of composition on structural, thermal, redox and bioactive properties of ce-containing glasses. Mater. Des. 97, 73–85 (2016)
Pedone, A., Muniz-Miranda, F., Tilocca, A., Menziani, M.C.: The antioxidant properties of Ce-containing bioactive glass nanoparticles explained by molecular dynamics simulations. Biomed. Glas. 2, 19–28 (2016)
Leonelli, C., Lusvardi, G., Malavasi, G., Menabue, L., Tonelli, M.: Synthesis and characterization of cerium-doped glasses and in vitro evaluation of bioactivity. J. Non Cryst. Solids 316, 198–216 (2003)
Berardo, E., Pedone, A., Ugliengo, P., Corno, M.: DFT modeling of 45S5 and 77S Soda-lime phospho-silicate glass surfaces: clues on different bioactivity mechanism. Langmuir 29, 5749–5759 (2013)
Sahai, N., Anseau, M.: Cyclic silicate active site and stereochemical match for apatite nucleation on pseudowollastonite bioceramic-bone interfaces. Biomaterials 26, 5763–5770 (2005)
Bolis, V., Busco, C., Aina, V., Morterra, C., Ugliengo, P.: Surface properties of silica-based biomaterials: ca species at the surface of amorphous silica as model sites. J. Phys. Chem. C 112, 16879–16892 (2008)
Tilocca, A., Cormack, A.N.: Exploring the surface of bioactive glasses: water adsorption and reactivity. J. Phys. Chem. C 112, 11936–11945 (2008)
Tilocca, A., Cormack, A.N.: Modeling the water–bioglass interface by ab initio molecular dynamics simulations. ACS Appl. Mater. Interfaces. 1, 1324–1333 (2009)
Pedone, A., Malavasi, G., Menziani, M.C., Segre, U., Musso, F., Corno, M., et al.: FFSiOH: a new force field for silica polymorphs and their hydroxylated surfaces based on periodic B3LYP calculations. Chem. Mater. 20, 2522–2531 (2008)
Tilocca, A.: Molecular dynamics simulations of a bioactive glass nanoparticle. J. Mater. Chem. 21, 12660–12667 (2011)
Neel, E.A.A., Pickup, D.M., Valappil, S.P., Newport, R.J., Knowles, J.C.: Bioactive functional materials: a perspective on phosphate-based glasses. J. Mater. Chem. 19, 690–701 (2009)
Knowles, J.C.: Phosphate based glasses for biomedical applications. J. Mater. Chem. 13, 2395–2401 (2003)
Ahmed, I., Collins, C.A., Lewis, M.P., Olsen, I., Knowles, J.C.: Processing, characterisation and biocompatibility of iron-phosphate glass fibres for tissue engineering. Biomaterials 25, 3223–3232 (2004)
Neel, E.A.A., Ahmed, I., Pratten, J., Nazhat, S.N., Knowles, J.C.: Characterisation of antibacterial copper releasing degradable phosphate glass fibres. Biomaterials 26, 2247–2254 (2005)
Ahmed, I., Lewis, M., Olsen, I., Knowles, J.C.: Phosphate glasses for tissue engineering: part 1. Processing and characterisation of a ternary-based P2O5–CaO–Na2O glass system. Biomaterials 25, 491–499 (2004)
Uo, M., Mizuno, M., Kuboki, Y., Makishima, A., Watari, F.: Properties and cytotoxicity of water soluble Na2O–CaO–P2O5 glasses. Biomaterials 19, 2277–2284 (1998)
Valappil, S.P., Ready, D., Abou Neel, E.A., Pickup, D.M., O’Dell, L.A., Chrzanowski, W., et al.: Controlled delivery of antimicrobial gallium ions from phosphate-based glasses. Acta Biomater. 5, 1198–1210 (2009)
Tang, E., Di Tommaso, D., de Leeuw, N.H.: An ab initio molecular dynamics study of bioactive phosphate glasses. Adv. Eng. Mater. 12, B331–B338 (2010)
Ainsworth, R.I., Tommaso, D.D., Christie, J.K., de Leeuw, N.H.: Polarizable force field development and molecular dynamics study of phosphate-based glasses. J. Chem. Phys. 137, 234502 (2012)
Christie, J.K., Ainsworth, R.I., Di Tommaso, D., de Leeuw, N.H.: Nanoscale chains control the solubility of phosphate glasses for biomedical applications. J. Phys. Chem. B 117, 10652–10657 (2013)
Christie, J.K., Ainsworth, R.I., de Leeuw, N.H.: Ab initio molecular dynamics simulations of structural changes associated with the incorporation of fluorine in bioactive phosphate glasses. Biomaterials 35, 6164–6171 (2014)
Ainsworth, R.I., Christie, J.K., de Leeuw, N.H.: On the structure of biomedical silver-doped phosphate-based glasses from molecular dynamics simulations. Phys. Chem. Chem. Phys. 16, 21135–21143 (2014)
Christie, J.K., Ainsworth, R.I., de Leeuw, N.H.: Investigating structural features which control the dissolution of bioactive phosphate glasses: beyond the network connectivity. J. Non-Cryst. Solids [Internet]. [cited 2015 Jul 30]. http://www.sciencedirect.com/science/article/pii/S0022309315000332
Sheridan, R., Doherty, P.J., Gilchrist, T., Healy, D.: The effect of antibacterial agents on the behaviour of cultured mammalian fibroblasts. J. Mater. Sci. Mater. Med. 6, 853–856 (1995)
Ahmed, I., Ready, D., Wilson, M., Knowles, J.C.: Antimicrobial effect of silver-doped phosphate-based glasses. J. Biomed. Mater. Res. A 79A, 618–626 (2006)
Randall, C.P., Oyama, L.B., Bostock, J.M., Chopra, I., O’Neill, A.J.: The silver cation (Ag+): antistaphylococcal activity, mode of action and resistance studies. J. Antimicrob. Chemother. 68, 131–138 (2013)
Valappil, S.P., Pickup, D.M., Carroll, D.L., Hope, C.K., Pratten, J., Newport, R.J., et al.: Effect of silver content on the structure and antibacterial activity of silver-doped phosphate-based glasses. Antimicrob. Agents Chemother. 51, 4453–4461 (2007)
Author information
Authors and Affiliations
Corresponding author
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 2016 Springer International Publishing Switzerland
About this chapter
Cite this chapter
Pedone, A., Menziani, M.C. (2016). What Can We Learn from Atomistic Simulations of Bioactive Glasses?. In: Marchi, J. (eds) Biocompatible Glasses. Advanced Structured Materials, vol 53. Springer, Cham. https://doi.org/10.1007/978-3-319-44249-5_5
Download citation
DOI: https://doi.org/10.1007/978-3-319-44249-5_5
Published:
Publisher Name: Springer, Cham
Print ISBN: 978-3-319-44247-1
Online ISBN: 978-3-319-44249-5
eBook Packages: Chemistry and Materials ScienceChemistry and Material Science (R0)