Role of the nanoscale interfacial arrangement in mechanical strength of tropocollagen–hydroxyapatite-based hard biomaterials

Dubey, Devendra K.; Tomar, Vikas

doi:10.1016/j.actbio.2009.02.035

Cited by 62 publications

(48 citation statements)

References 61 publications

(80 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The specific heat and thermal conductivity values of the TC and HAP material system with the strain level of 10% were not calculated as strains at that level led to slip in the case of TC and fracture in the case of HAP. The fracture strain of HAP system is consistent with the results reported in the earlier study (Dubey and Tomar, 2009), which is different from the fracture strain experimentally measured for bone at the macro-scale. This can be attributed to the difference in length scale and the porosity effects (Dubey and Tomar, 2009) on the macro-scale bone samples.…”

Section: Influence Of Strainingsupporting

confidence: 43%

“…This work investigates the effects of changes in HAP crystal shapes, interfacial periods, strain levels on the thermal properties of a set of idealised TC-HAP biomaterials using molecular dynamics (MD) simulations. The mechanical behaviour of biological materials with a view to understand the role of TC molecules and HAP mineral has been earlier analysed using experiments (Eppell et al, 2005;Gupta et al, 2006aGupta et al, , 2006bSasaki and Enyo, 1995;Odajima, 1996a, 1996b), modelling (Gao et al, 2003;Gao and Wang, 2005;Jager and Fratzl, 2000;Ji, 2008) and simulations (Buehler, 2006a(Buehler, , 2006bDubey and Tomar, 2009;Handgraaf and Zerbetto, 2006;Radmer and Klein, 2004;Zhang et al, 2007). Experimental techniques for investigating the thermal properties of the bone material as well as other biological materials have been reported over the years.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Understanding straining induced changes in thermal properties of tropocollagen-hydroxyapatite interfacial configurations

Tomar

2015

IJECB

Self Cite

View full text Add to dashboard Cite

Abstract:The ability of a biomaterial to transport energy by conduction is best characterised in the steady state by its thermal conductivity and in the non-steady state by its thermal diffusivity. The complex hierarchical structure of most biomaterials makes the direct determination of the thermal diffusivity and thermal conductivity difficult using experimental methods. This study presents a classical molecular simulation-based approach for the thermal diffusivity and thermal conductivity prediction for a set of tropocollagen and hydroxyapatite-based idealised biomaterial interfaces. The thermal diffusivity and thermal conductivity are calculated using the presented approach at five levels of straining (10% compressive, 5% compressive, 0%, 5% tensile, 10% tensile) at 300 K. The effects of straining, interfacial period and thickness of simulated systems on the thermal properties are analysed. Analyses point out important role played by interfaces and straining in determining biomaterial thermal properties including establishment of a notion that straining can be used to tailor the thermal properties (thermal diffusivity and thermal conductivity) of the organic-inorganic interfacial system and nanocomposite systems.Keywords: tropocollagen; hydroxyapatite; thermal diffusivity; thermal conductivity; straining; interfacial configuration; molecular dynamics.Reference to this paper should be made as follows: Qu, T. and Tomar, V. (2015) 'Understanding straining induced changes in thermal properties of tropocollagen-hydroxyapatite interfacial configurations', Int.

show abstract

Section: Influence Of Strainingsupporting

confidence: 43%

Section: Introductionmentioning

confidence: 99%

Understanding straining induced changes in thermal properties of tropocollagen-hydroxyapatite interfacial configurations

Tomar

2015

IJECB

Self Cite

View full text Add to dashboard Cite

show abstract

“…The bond, angle and dihedral parameters were derived from both quantum-mechanics calculations and experimental data. The force field has been validated in earlier works (Bhowmik et al, 2007;Dubey and Tomar, 2009;Hauptmann et al, 2003;Qin et al, 2012;Shen et al, 2008).…”

Section: Force Fieldmentioning

confidence: 99%

Mechanics of collagen–hydroxyapatite model nanocomposites

Libonati

Nair

Vergani

et al. 2014

Mechanics Research Communications

View full text Add to dashboard Cite

a b s t r a c tBone is a hierarchical biological composite made of a mineral component (hydroxyapatite crystals) and an organic part (collagen molecules). Small-scale deformation phenomena that occur in bone are thought to have a significant influence on the large scale behavior of this material. However, the nanoscale behavior of collagen-hydroxyapatite composites is still relatively poorly understood. Here we present a molecular dynamics study of a bone model nanocomposite that consist of a simple sandwich structure of collagen and hydroxyapatite, exposed to shear-dominated loading. We assess how the geometry of the composite enhances the strength, stiffness and capacity to dissipate mechanical energy. We find that Hbonds between collagen and hydroxyapatite play an important role in increasing the resistance against catastrophic failure by increasing the fracture energy through a stick-slip mechanism.

show abstract

“…They find good agreement with experiment for the low-frequency and high-frequency vibrational modes at the Γ-point, whereas in the intermediate frequency range the reported agreement is poor. More recently, classical and quantum-mechanical molecular dynamics simulations have been used to study preferred surface orientations and terminations of HA [17,21,22] and to study the water and amino acid adsorption on the HA surface [17,21,23,24,25].…”

Section: Introductionmentioning

confidence: 99%

First-principles study of the biomineral hydroxyapatite

2011

View full text Add to dashboard Cite

The biomineral hydroxyapatite Ca 10 (PO 4 ) 6 (OH) 2 is the main mineral constituent of mammal bone. Hydroxyapatite crystallizes in the hexagonal and monoclinic phases, the main difference between them being the orientation of the hydroxyl groups. Using density functional theory we study the energetics of the hexagonal and monoclinic phases along with the several hypothetical crystal structures of hydroxyapatite. The monoclinic phase has the lowest energy, with the hexagonal phase being only 22meV/cell higher in energy. We identify a structural transition path from the hexagonal to monoclinic phase with the activation energy of 0.66 eV per hexagonal cell. At room temperature the transition occurs on a millisecond time scale. The electronic structures of the monoclinic and hexagonal phases are compared. For the hexagonal phase we calculate the phonon frequencies at the Γ-point and elastic constants. Both are in good agreement with available experiment.

show abstract

Role of the nanoscale interfacial arrangement in mechanical strength of tropocollagen–hydroxyapatite-based hard biomaterials

Cited by 62 publications

References 61 publications

Understanding straining induced changes in thermal properties of tropocollagen-hydroxyapatite interfacial configurations

Understanding straining induced changes in thermal properties of tropocollagen-hydroxyapatite interfacial configurations

Mechanics of collagen–hydroxyapatite model nanocomposites

First-principles study of the biomineral hydroxyapatite

Contact Info

Product

Resources

About