The fracture mechanical behavior simulation of calcium-deficient hydroxyapatite crystals by molecular dynamics and first-principles calculation

Ji, Chunhui; He, Bingnan; Yun, Shiyue; Bai, Xinlei; Lin, Bin

doi:10.1016/j.jmbbm.2022.105526

Cited by 9 publications

(4 citation statements)

References 36 publications

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“…Unfortunately, the lack of understanding regarding the behavior of OH – has led to a biased perception among many researchers concerning the structure of HAP at elevated temperatures. Previous simulation studies on the two-phase structure of HAP have failed to accurately reflect the experimental definition of the hexagonal phase . Theoretical researchers have described the hexagonal phase as a structure in which the OH – are aligned in the same direction along the c -axis, , but with an OH proportion of 1 in both the upward and downward directions of the c -axis, which is inconsistent with the experimentally observed proportion of 0.5.…”

Section: Introductionmentioning

confidence: 85%

“…Previous simulation studies on the two-phase structure of HAP have failed to accurately reflect the experimental definition of the hexagonal phase. 20 Theoretical researchers have described the hexagonal phase as a structure in which the OH − are aligned in the same direction along the c-axis, 21,22 but with an OH proportion of 1 in both the upward and downward directions of the c-axis, which is inconsistent with the experimentally observed proportion of 0.5. It is clear that our current understanding of the behavior of OH − is incomplete, particularly regarding the specific mechanisms by which OH − transitions from a directional to an undirected state.…”

Section: Introductionmentioning

confidence: 97%

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Investigating the Hydroxyl Reorientation in Hydroxyapatite Using Machine Learning Potentials

Wang

Zhu

et al. 2023

J. Phys. Chem. C

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The chain or network of hydroxyl groups (OH − ) is crucial in determining the structure and function of materials, especially in hydroxyapatite (HAP), a mineral essential for human bones. HAP exhibits a linear arrangement of OH − along the c-axis, which determines its phase transition, dielectric, and piezoelectric properties. However, the mechanism underlying OH − reorientation with temperature remains elusive using traditional experimental and theoretical methods. To address this, we developed a machine learning atomistic potential for HAP using an active learning algorithm, which achieved density functional theory-level accuracy in describing OH − of HAP. The machine learning molecular dynamics simulations revealed that the reorientation of OH − in HAP with temperature occurs through ″flip-flop″ motion, rather than proton transfer. This process starts at about 473 K and accelerates with increasing temperature, consistent with the experimentally observed transformation from the monoclinic to hexagonal phase. At 973 K and above, the rapid "flip-flop" reorientation process leads to an undetermined orientation of OH − along the c-axis. These findings highlight the potential of machine learning-accelerated molecular dynamics simulations in unraveling the microscopic mechanisms underlying the hydrogen bond network in complex multicomponent materials at the atomic level.

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Section: Introductionmentioning

confidence: 85%

Section: Introductionmentioning

confidence: 97%

Investigating the Hydroxyl Reorientation in Hydroxyapatite Using Machine Learning Potentials

Wang

Zhu

et al. 2023

J. Phys. Chem. C

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“…In areas of Ca deficiency, cracks form and expand along the direction of the vacancy. While Ca vacancies can impair the mechanical properties of hydroxyapatite [211], it remains an open question whether these cracks in nanocrystals represent the initial stage of a self-healing mechanism (micro-remodelling process) or if they signal the onset of hard tissue damage [212].…”

Section: Chitosan (Cs)mentioning

confidence: 99%

Towards Polycaprolactone-Based Scaffolds for Alveolar Bone Tissue Engineering: A Biomimetic Approach in a 3D Printing Technique

Stafin,

Śliwa,

Piątkowski

2023

IJMS

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The alveolar bone is a unique type of bone, and the goal of bone tissue engineering (BTE) is to develop methods to facilitate its regeneration. Currently, an emerging trend involves the fabrication of polycaprolactone (PCL)-based scaffolds using a three-dimensional (3D) printing technique to enhance an osteoconductive architecture. These scaffolds are further modified with hydroxyapatite (HA), type I collagen (CGI), or chitosan (CS) to impart high osteoinductive potential. In conjunction with cell therapy, these scaffolds may serve as an appealing alternative to bone autografts. This review discusses research gaps in the designing of 3D-printed PCL-based scaffolds from a biomimetic perspective. The article begins with a systematic analysis of biological mineralisation (biomineralisation) and ossification to optimise the scaffold’s structural, mechanical, degradation, and surface properties. This scaffold-designing strategy lays the groundwork for developing a research pathway that spans fundamental principles such as molecular dynamics (MD) simulations and fabrication techniques. Ultimately, this paves the way for systematic in vitro and in vivo studies, leading to potential clinical applications.

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“…Within bone tissue, the intricate cross-linking between organic matter and crystals is not solely dictated by adsorption sites but is intricately influenced by factors like the surface morphology of crystals and the dynamic sliding of other protein molecules on the crystal surface 30 . The biomolecular regulation during HAP nucleation and growth induces calcium vacancy defects, prompting alterations in both internal and surface spatial structures, introducing irregularities and undulations in the crystal lattice 31 . The atomic morphology on the HAP surface plays a pivotal role in influencing protein adsorption capacity, with research indicating that the concave and convex structure of the crystal surface enhances protein interaction 32 .…”

Section: Introductionmentioning

confidence: 99%

The impact of hydroxyapatite crystal structures and protein interactions on bone's mechanical properties

Sun,

Wang,

et al. 2024

Sci Rep

Self Cite

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Hydroxyapatite (HAP) constitutes the primary mineral component of bones, and its crystal structure, along with the surface interaction with proteins, significantly influences the outstanding mechanical properties of bone. This study focuses on natural hydroxyapatite, constructing a surface model with calcium vacancy defects. Employing a representative model of aspartic acid residues, we delve into the adsorption mechanism on the crystal surface and scrutinize the adsorption forms of amino acid residues on HAP and calcium-deficient hydroxyapatite (CDHA) surfaces. The research also explores the impact of different environments on adsorption energy. Furthermore, a simplified sandwich structure of crystal-polypeptide-crystal is presented, analyzing the distribution of amino acid residue adsorption sites on the crystal surface of the polypeptide fragment. This investigation aims to elucidate how the stick–slip mechanism of polypeptide molecules on the crystal surface influences the mechanical properties of the system. By uncovering the interface mechanical behavior between HAP and osteopontin peptides, this article offers valuable theoretical insights for the construction and biomimetic design of biocomposites.

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The fracture mechanical behavior simulation of calcium-deficient hydroxyapatite crystals by molecular dynamics and first-principles calculation

Cited by 9 publications

References 36 publications

Investigating the Hydroxyl Reorientation in Hydroxyapatite Using Machine Learning Potentials

Investigating the Hydroxyl Reorientation in Hydroxyapatite Using Machine Learning Potentials

Towards Polycaprolactone-Based Scaffolds for Alveolar Bone Tissue Engineering: A Biomimetic Approach in a 3D Printing Technique

The impact of hydroxyapatite crystal structures and protein interactions on bone's mechanical properties

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