PSI - Issue 23

Alla V. Balueva et al. / Procedia Structural Integrity 23 (2019) 173–178 Author name / Structural Integrity Procedia 00 (2019) 000 – 000

6

178

These results prompt us to question what the appropriate tensile strengths of Hap and Ti should be in order to not interfere with any natural post-surgery healing processes. Similarly, after the implant begins to graft onto the bone, it is standard to ask what the “right” implant to bone bonding strength need s to be in order to accelerate bone growth onto the implant and avoid interference with natural bodily functions. The relationship between titanium, phosphorous, and calcium should be considered in this respect too, as the inherently positive titanium(II) tends to favour the negative oxygen atoms. It is rare to see a calcium-titanium bond throughout these structures, which may leave the calcium atoms in TCP exposed to interact with human bone tissue. Figure 5b demonstrates how the calcium atoms tend to extend outwards, partially due to the attraction between titanium atoms and oxygen atoms.

Acknowledgements

The research was done with partial support of RFBR grants No. 17-08-01579 and No. 17-08-01312 and of contract #AAAA-A17-117021310386-3. This work used the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by National Science Foundation grant number ACI-1548562 [Towns et. al., 2014].

References

Albrektsson T., Johansson, C. (2001). “ Osteoconduction, Osteoconduction and Osseoin tegration,” European Spine Journal, p. S96-S101. Balueva, A.V. and Dashevskiy, I.N. (2017). “Atomistic Modeling and Strength Calculations of Ni -Al Submicron and Nanosized Composites .” Proceedings of the 7 th International Conference on Mechanics and Materials in Design , Albuferia/Portugal June 11 - 15 2017, Editors J.F. Silva and S.A. Meguid, Publ. INEGI/FEUP, p. 1501 – 1502. Carr, J.M., Trygubenko, S.A. and Wales, D. J. (2005). “Finding pathways between distant local minima,” J. Chem. Phys ., 122, p. 234903 234910. Ching, W.Y., Paul Rulis, P., Misra, A. (2009). Ab initio elastic properties and tensile strength of crystalline hydroxyapatite, Acta Biomaterialia , 5, p 3067 – 3075. Elber, R.; Karplus, M. (1990). “Enhanced sampling in molecular dynamics. Use of the time-dependent Hartree approximation for a simulation of carbon monoxide diffusion through myoglobin,” Journal of the American Chemical Society , v 112, n 25, p 9161-1969. Eliaz, N., & Metoki, N. (2017). “Calcium Phosphate Bioceramics : a Review of Their History, Structure, Properties, Technologies and Biomedical Applications,” Materials , 10(4), p. 1-104. Frisch, M. J., Trucks, G. W., Schlegel, H. B., et al. (2016). Gaussian 09, Revision A.02, Gaussian, Inc ., Wallingford CT, http://www.gaussian.com/. Gross, A., Wei, C.- M. and Scheffler, M. (1998). “Poisoning of hydrogen dissociation at Pd (100) by adsorbed sulfur studied by ab -initio quantum dynamics and ab- initio molecular dynamics,” Surface Science , 416, p. L1095 – L1100. Grubova, I.Y., Surmeneva M. A., Huygh, S., Surmenev, R.A., Neysts, E.C. (2019). “ Effect of silicon doping on strengthening adhesion at the interface of the hydroxyapatite-titanium biocomposite: A first-principles study ,” Comput. Mater. Sci ., March 2019, p. 228 – 234. Jonsson, H., Mills, G. and Jacobsen, K.W. (1998). “Nudged elastic Band Method for finding minimum energy paths of transitions. Chapter 6,” in Classical and Quantum Dynamics in Condensed Phase Simulations , Editors Ciccotti and D.F. Coker (World Scientific), 385 pp. Kohn, W., Holthausen, M (2001). A Chemist’s Guide to Density Functional Theory , Wiley-VCH, 295 pp. Kwon, K., Kubicki, J. (2004). “Molecular Orbital Theory Study on Surface Complex Structures of Phosph ates to Iron Hydroxides: Calculation of Vibrational Frequencies and Adsorption Energies,” Langmuir 2004, 20, 2004 American Chemical Society Published on Web 09/08/2004, p. 9249-9254. Le ó n, B.B., Jansen, J.A. (2009). “ Thin calcium phosphate coatings for medical implants, ” N. Y. : Springer, 2009, 326 p. Misch, C.E., Perel, M.L., Wang, H.L. (2008). “ Implant success, survival, and failure: the International Congress of Oral Implantologists (ICOI) Pisa Consensus Conference, ” Implant Dent. , Vol. 17. № 1. p. 5-15. Mostafa, N.Y., Brown, P.W. (2007). Computer simulation of stoichiometric hydroxyapatite: Structure and substitutions, Journal of Physics and Chemistry of Solids, 68, p 431 – 437. Towns, John, Timothy Cockerill, Maytal Dahan, Ian Foster, Kelly Gaither, Andrew Grimshaw, Victor Hazlewood, Scott Lathrop, Dave Lifka, Gregory D. Peterson, Ralph Roskies, J. Ray Scott, Nancy Wilkins-Diehr, "XSEDE: Accelerating Scientific Discovery", Computing in Science & Engineering, vol.16, no. 5, pp. 62-74, Sept.-Oct. 2014, doi:10.1109/MCSE.2014.80. Vladescu, A., Surmeneva, M.A., Cotrut, C.M. [et al.] (2016). Handbook of Bioceramics and Biocomposites, Antoniac, I.V. (ed.). I. V., Cham : Springer, p. 703−733.

Made with FlippingBook - Online Brochure Maker