On Estimation of Adhesive Strength of Implants Bioactive Coating with Titanium by Density Functional Theory and Molecular Dynamics Simulations
One of the ways to improve and accelerate osseointegration of a surgical implant with bone is application of biocompatible coatings, in particular, hydroxyapatite (HAp). Since the cases of delamination of the coating take place in dental practice, it is very important to estimate the adhesive streng...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
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Associação Brasileira de Metalurgia e Materiais (ABM); Associação Brasileira de Cerâmica (ABC); Associação Brasileira de Polímeros (ABPol)
2019-05-01
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| Series: | Materials Research |
| Subjects: | |
| Online Access: | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S1516-14392019000300234&tlng=en |
| _version_ | 1819005571896967168 |
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| author | Ilia Dashevskiy Alla Balueva Patricia Todebush Chasen Campbell Jerry Magana Nathan Clement |
| author_facet | Ilia Dashevskiy Alla Balueva Patricia Todebush Chasen Campbell Jerry Magana Nathan Clement |
| author_sort | Ilia Dashevskiy |
| collection | DOAJ |
| description | One of the ways to improve and accelerate osseointegration of a surgical implant with bone is application of biocompatible coatings, in particular, hydroxyapatite (HAp). Since the cases of delamination of the coating take place in dental practice, it is very important to estimate the adhesive strength of HAp with the implant. A measure of the coating-to-substrate bond strength is the energy of this bond. In this research, quantum chemistry is used to calculate the binding energy of functional groups (anions) of hydroxyapatite and titanium 2+, which is a standard implant material. First, using Density Functional Theory with Becke three-parameter Lee-Yang-Parr hybrid exchange-correlation functional, the lowest potential energy surface is calculated. Then, by ab initio molecular dynamics, the reaction path, the reaction products, frequencies of oscillations, the activation energies and binding energies between various combinations of component anions of HAp and Ti(II) are calculated. |
| first_indexed | 2024-12-20T23:54:55Z |
| format | Article |
| id | doaj.art-1646d83bd88346719a645dae02a4a6b7 |
| institution | Directory Open Access Journal |
| issn | 1516-1439 |
| language | English |
| last_indexed | 2024-12-20T23:54:55Z |
| publishDate | 2019-05-01 |
| publisher | Associação Brasileira de Metalurgia e Materiais (ABM); Associação Brasileira de Cerâmica (ABC); Associação Brasileira de Polímeros (ABPol) |
| record_format | Article |
| series | Materials Research |
| spelling | doaj.art-1646d83bd88346719a645dae02a4a6b72022-12-21T19:22:44ZengAssociação Brasileira de Metalurgia e Materiais (ABM); Associação Brasileira de Cerâmica (ABC); Associação Brasileira de Polímeros (ABPol)Materials Research1516-14392019-05-0122310.1590/1980-5373-mr-2019-0030On Estimation of Adhesive Strength of Implants Bioactive Coating with Titanium by Density Functional Theory and Molecular Dynamics SimulationsIlia DashevskiyAlla Baluevahttps://orcid.org/0000-0001-5263-5890Patricia TodebushChasen CampbellJerry MaganaNathan ClementOne of the ways to improve and accelerate osseointegration of a surgical implant with bone is application of biocompatible coatings, in particular, hydroxyapatite (HAp). Since the cases of delamination of the coating take place in dental practice, it is very important to estimate the adhesive strength of HAp with the implant. A measure of the coating-to-substrate bond strength is the energy of this bond. In this research, quantum chemistry is used to calculate the binding energy of functional groups (anions) of hydroxyapatite and titanium 2+, which is a standard implant material. First, using Density Functional Theory with Becke three-parameter Lee-Yang-Parr hybrid exchange-correlation functional, the lowest potential energy surface is calculated. Then, by ab initio molecular dynamics, the reaction path, the reaction products, frequencies of oscillations, the activation energies and binding energies between various combinations of component anions of HAp and Ti(II) are calculated.http://www.scielo.br/scielo.php?script=sci_arttext&pid=S1516-14392019000300234&tlng=enhydroxyapatite coatingbond strengthMD simulation |
| spellingShingle | Ilia Dashevskiy Alla Balueva Patricia Todebush Chasen Campbell Jerry Magana Nathan Clement On Estimation of Adhesive Strength of Implants Bioactive Coating with Titanium by Density Functional Theory and Molecular Dynamics Simulations Materials Research hydroxyapatite coating bond strength MD simulation |
| title | On Estimation of Adhesive Strength of Implants Bioactive Coating with Titanium by Density Functional Theory and Molecular Dynamics Simulations |
| title_full | On Estimation of Adhesive Strength of Implants Bioactive Coating with Titanium by Density Functional Theory and Molecular Dynamics Simulations |
| title_fullStr | On Estimation of Adhesive Strength of Implants Bioactive Coating with Titanium by Density Functional Theory and Molecular Dynamics Simulations |
| title_full_unstemmed | On Estimation of Adhesive Strength of Implants Bioactive Coating with Titanium by Density Functional Theory and Molecular Dynamics Simulations |
| title_short | On Estimation of Adhesive Strength of Implants Bioactive Coating with Titanium by Density Functional Theory and Molecular Dynamics Simulations |
| title_sort | on estimation of adhesive strength of implants bioactive coating with titanium by density functional theory and molecular dynamics simulations |
| topic | hydroxyapatite coating bond strength MD simulation |
| url | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S1516-14392019000300234&tlng=en |
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