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Title: Molecular Investigation of the Initial Nucleation of Calcium Phosphate on TiO 2 Substrate: The Effects of Surface Nanotopographies

Abstract

Nucleation and biomineralization of apatite on titanium-based material surfaces is crucial to improve surface biocompatibility, osseointegration, and rapid bone ingrowth in biomedical applications such as joint replacements. Here, this work is designed to provide new insights on the molecular processes in the initial nucleation of calcium phosphate on TiO 2 surface by means of classical molecular dynamics (MD) simulations. Aggregation of calcium and phosphate ions in pure aqueous solution was studied, and the free energies during ion adsorption was investigated by the calculation of PMFs. The MD results suggest surface hydroxylation rate and nanotopographies of TiO 2 substrate contribute significantly to the initial nucleation of calcium phosphate. Our simulations suggest that surface hydroxyls on TiO 2 provide active sites for the aggregation of calcium phosphate. Both calcium ions and phosphate ions could bind to the hydroxylated TiO 2 surface directly or indirectly via the first water layer. Surface nanotopographies (e.g., grooves or ridges) seem to be able to restrict the diffusion of calcium ions and phosphate ions, hence offering more opportunities for adsorption by trapping ions inside channels. In conclusion, it can be inferred that apatite may be formed more favorably on porous or concave surfaces.

Authors:
ORCiD logo [1];  [2];  [3];  [2];  [3]
  1. Dalian Maritime Univ. (China); Harbin Inst. of Technology (China)
  2. Harbin Inst. of Technology (China)
  3. Vanderbilt Univ., Nashville, TN (United States)
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Fluid Interface Reactions, Structures and Transport Center (FIRST); UT-Battelle LLC/ORNL, Oak Ridge, TN (Unted States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1566342
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Accepted Manuscript
Journal Name:
Crystal Growth and Design
Additional Journal Information:
Journal Volume: 18; Journal Issue: 6; Journal ID: ISSN 1528-7483
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 59 BASIC BIOLOGICAL SCIENCES; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; catalysis (heterogeneous); solar (fuels); energy storage (including batteries and capacitors); hydrogen and fuel cells; electrodes - solar; mechanical behavior; charge transport; materials and chemistry by design; synthesis (novel materials)

Citation Formats

Zheng, Ting, Wu, Chunya, Zhang, Yu, Chen, Mingjun, and Cummings, Peter T. Molecular Investigation of the Initial Nucleation of Calcium Phosphate on TiO2 Substrate: The Effects of Surface Nanotopographies. United States: N. p., 2018. Web. doi:10.1021/acs.cgd.7b01546.
Zheng, Ting, Wu, Chunya, Zhang, Yu, Chen, Mingjun, & Cummings, Peter T. Molecular Investigation of the Initial Nucleation of Calcium Phosphate on TiO2 Substrate: The Effects of Surface Nanotopographies. United States. doi:10.1021/acs.cgd.7b01546.
Zheng, Ting, Wu, Chunya, Zhang, Yu, Chen, Mingjun, and Cummings, Peter T. Mon . "Molecular Investigation of the Initial Nucleation of Calcium Phosphate on TiO2 Substrate: The Effects of Surface Nanotopographies". United States. doi:10.1021/acs.cgd.7b01546. https://www.osti.gov/servlets/purl/1566342.
@article{osti_1566342,
title = {Molecular Investigation of the Initial Nucleation of Calcium Phosphate on TiO2 Substrate: The Effects of Surface Nanotopographies},
author = {Zheng, Ting and Wu, Chunya and Zhang, Yu and Chen, Mingjun and Cummings, Peter T.},
abstractNote = {Nucleation and biomineralization of apatite on titanium-based material surfaces is crucial to improve surface biocompatibility, osseointegration, and rapid bone ingrowth in biomedical applications such as joint replacements. Here, this work is designed to provide new insights on the molecular processes in the initial nucleation of calcium phosphate on TiO2 surface by means of classical molecular dynamics (MD) simulations. Aggregation of calcium and phosphate ions in pure aqueous solution was studied, and the free energies during ion adsorption was investigated by the calculation of PMFs. The MD results suggest surface hydroxylation rate and nanotopographies of TiO2 substrate contribute significantly to the initial nucleation of calcium phosphate. Our simulations suggest that surface hydroxyls on TiO2 provide active sites for the aggregation of calcium phosphate. Both calcium ions and phosphate ions could bind to the hydroxylated TiO2 surface directly or indirectly via the first water layer. Surface nanotopographies (e.g., grooves or ridges) seem to be able to restrict the diffusion of calcium ions and phosphate ions, hence offering more opportunities for adsorption by trapping ions inside channels. In conclusion, it can be inferred that apatite may be formed more favorably on porous or concave surfaces.},
doi = {10.1021/acs.cgd.7b01546},
journal = {Crystal Growth and Design},
number = 6,
volume = 18,
place = {United States},
year = {2018},
month = {5}
}

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