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Atomic scale insight into the adsorption mechanism of aspartic acid on Ti-6Al-4V dental implants: a combination of DFT and AIMD.

Aspartic acid (Asp) serves as a critical component in surface modification strategies for Ti-6Al-4V dental implants, although the adsorption mechanisms of Asp on Ti-6Al-4V oxide layers remain unclear. Herein, the adsorption mechanisms of Asp on pristine and V or Al doped rutile TiO2 (110) surfaces a...

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Published in:BMC Oral Health Vol. 25; no. 1; pp. 1 - 13
Main Authors: Yang, Yang, Wang, Jiu-Ning, Hu, Li-Xia, Qasim, Qasim, Liu, Xue-Cheng, Xu, Wei
Format: equations & formulas pictorial research tables/charts Journal Article
Published: BioMed Central 7/2/2025
Online Access:View this record in EBSCOhost
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      dt: 7/2/2025
      vid: 25
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      pub: BioMed Central
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        186339270
        186339270
        186339270
        10.1186/s12903-025-06397-1
        186339270
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        atl: Atomic scale insight into the adsorption mechanism of aspartic acid on Ti-6Al-4V dental implants: a combination of DFT and AIMD.
      aug:
        au:
          Yang, Yang
          Wang, Jiu-Ning
          Hu, Li-Xia
          Qasim, Qasim
          Liu, Xue-Cheng
          Xu, Wei
        affil: https://ror.org/011ashp19 Department of Stomatology, The First People's Hospital of Shuangliu District, Chengdu (West China Airport Hospital of Sichuan University), 610200, Chengdu, China
      sug:
        subj:
          Titanium Analysis
          Dental Implants Analysis
          Aspartic Acid
          Adsorption Evaluation
          Surface Properties Evaluation
          Materials Testing
          Molecular Structure
          Funding Source
          Simulations
          Electron Probe Microanalysis
          Chemistry, Analytical Methods
      ab: Aspartic acid (Asp) serves as a critical component in surface modification strategies for Ti-6Al-4V dental implants, although the adsorption mechanisms of Asp on Ti-6Al-4V oxide layers remain unclear. Herein, the adsorption mechanisms of Asp on pristine and V or Al doped rutile TiO2 (110) surfaces are systematically investigated using density functional theory (DFT) and ab initio molecular dynamics (AIMD). Pristine TiO2 exhibits fifteen distinct Asp adsorption configurations, with the more stable configurations primarily governed by synergistic dual-functional group coordination and proton transfer mechanisms, which collectively enhance binding strength. AIMD simulations reveal the dynamic adsorption evolution of the Asp functional group at room temperature, involving molecular reorientation and facile hydroxyl proton migration. Electronic structure analyses demonstrate that localized electron-deficient regions at 5-fold coordinated Ti sites and d-orbital-driven covalent bonding dominate the robust Asp anchoring. The doping of Al or V reduces electron transfer at surface active sites compared to pristine TiO2 following Asp adsorption, thereby weakening the adsorption strength between the substrate and Asp. Al doping at 5-fold coordinated Ti sites directly weakens the adsorption strength because of its reduced electron-donating capacity and diminishing orbital overlap with non-localized sp3-hybridized orbitals of Al (Eads is decreased by ~ 20%). In contrast, V doping at 6-fold coordinated Ti sites induces long-range electronic perturbations, indirectly lowering the adsorption strength of 5-fold coordinated Ti sites (Eads is reduced by ~ 6%). The obtained results indicate that the doped Al and V atoms in TiO2 formed on the Ti-6Al-4V surface detrimentally impacts bioactive molecular coatings, necessitating mitigation strategies. This work provides atomic-scale insights for engineering TiO2-based biointerfaces, balancing dopant effects and adsorption performance in implant design through tailored surface oxidation protocols.
      pubtype: Academic Journal
      doctype:
        equations & formulas
        pictorial
        research
        tables/charts
        Journal Article
      ougenre: Article
    language: English
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