PSI - Issue 23

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Available online at www.sciencedirect.com Structural Integrity Procedia 00 (2019) 000 – 000 Structural Integrity Procedia 00 (2019) 000 – 000

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Procedia Structural Integrity 23 (2019) 173–178

9th International Conference on Materials Structure and Micromechanics of Fracture Modeling Bonding Energy in Novel Bio-active Nano Coatings on Dental Implants Alla V. Balueva a * , Ilia N. Dashevskiy b , Patricia Todebush c , Chasen Campbell a 9th International Conference on Materials Structure and Micromechanics of Fracture Modeling Bonding Energy in Novel Bio-active Nano Coatings on Dental Implants Alla V. Balueva a * , Ilia N. Dashevskiy b , Patricia Todebush c , Chasen Campbell a

a Mathematics Department, University of North Georgia, P.O. Box 1358, Gainesville, Georgia 30503, USA b Ishlinsky Institute for Problems in Mechanics RAS, pr. Vernadskogo, 101-1, 119526 Moscow, Russia c Chemistry Department, University of North Georgia, P.O. Box 1358, Gainesville, Georgia 30503, USA a Mat ematics Department, Univers ty of North Georgia, P.O. Box 1358, Gainesville, Georgia 30503, USA b Ishlin k Institu e for Probl ms in Mechanics RAS, pr Vernadskogo, 101-1, 119526 Moscow, Russia c Chemistry Department, University of North Georgia, P.O. Box 1358, Gainesville, Georgia 30503, USA

Abstract Abstract

© 2019 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/) Peer-review under responsibility of the scientific committee of the ICMSMF organizers © 201 9 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/) Peer-review under responsibility of the scientific committee of the IC MSMF organizers. The focus of this research is to propose a method f calculating adhesive strength of nano-crystalline hydroxyapatite (HAp) coating of dental implants by methods of Density F nctio al Theor (DFT) and Molecular Dynamics (MD) simulation. Hydroxyapatite is a material similar to bo e – that is why it is used in dentistry to cov r the mplant to impr ve the process of osseointegrat on of the implant with th bone. In addition, the nano structure of these new generation c atings lso has shown the potential for a improv d rate f osseoi tegration. While fast osseointegration is very attractive, it is also important to hav a s rong dhesive bond b tween the coating and the implant, to avoid u pleasant situations with pilling of he coating. A measur of the coating-to-substrate bond streng h is the energ of this bond. Using ab- nitio calculations, we calculated the binding energies of different combinations f the cons ituents of the hydroxyapatit coating with titanium, which is the typical material for this implant, a ra ked them in order of intermolecular interactions. We used Gaussian06 a d a basis set of 6-31G to structurally analyze the bond lengths, bond angles, dihedral angles, and point charges to understand the interactions of these substances and how they contribute to the strength. © 201 9 The Authors. Published by Elsevier B.V. This is an ope acces article under CC BY-NC-ND lic nse (http://creativecommon org/licenses/by-nc-nd/4.0/) Peer-review under responsibility of the scientific committee of the IC MSMF organizers. The focus of this research is to propose a method of calculating adhesive strength of nano-crystalline hydroxyapatite (HAp) coatings of dental implants by methods of Density Functional Theory (DFT) and Molecular Dynamics (MD) simulation. Hydroxyapatite is a material similar to bone – that is why it is used in dentistry to cover the implant to improve the process of osseointegration of the implant with the bone. In addition, the nano structure of these new generation coatings also has shown the potential for an improved rate of osseointegration. While fast osseointegration is very attractive, it is also important to have a strong adhesive bond between the coating and the implant, to avoid unpleasant situations with pilling of the coating. A measure of the coating-to-substrate bond strength is the energy of this bond. Using ab-initio calculations, we calculated the binding energies of different combinations of the constituents of the hydroxyapatite coating with titanium, which is the typical material for this implant, and ranked them in order of intermolecular interactions. We used Gaussian06 and a basis set of 6-31G to structurally analyze the bond lengths, bond angles, dihedral angles, and point charges to understand the interactions of these substances and how they contribute to the strength. Keywords: Dental Implant, Tricalcium Phosphate Coating, First Principles Calculations, Surface Physics, Adhesive Strength Keywords: Dental Implant, Tricalcium Phosphate Coating, First Principles Calculations, Surface Physics, Adhesive Strength

* Corresponding author. Tel.: +0-000-000-000; E-mail address: Alla.Balueva@ung.edu * Corresponding author. T l.: +0-000-000-000; E-mail address: Alla.Balueva@ung.edu

2452-3216 © 2019 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/) Peer-review under responsibility of the scientific committee of the IC MSMF organizers. 2452-3216 © 2019 The Authors. Published by Elsevier B.V. This is an ope acces article under CC BY-NC-ND lic nse (http://creativecommon org/licenses/by-nc-nd/4.0/) Peer-review under responsibility of the scientific committee of the IC MSMF organizers.

2452-3216 © 2019 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/) Peer-review under responsibility of the scientific committee of the ICMSMF organizers 10.1016/j.prostr.2020.01.082