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Chinese Journal of Materials Research  2014, Vol. 28 Issue (2): 133-138    DOI: 10.11901/1005.3093.2013.325
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Molecular Dynamics Simulation of Mechanical Properties and Surface Interaction for HA/NBCA
Yanen WANG1,**(),Qinghua WEI1,2,Mingming YANG1,2,Shengmin WEI1,2
1. Mechatronics School, Northwestern Polytechnical University, Xi’an 710072
2. The Key Laboratory of Contemporary Design and Integrated Manufacturing Technology, Ministry of Education, Northwestern Polytechnical University, Xi’an 710072
Cite this article: 

Yanen WANG,Qinghua WEI,Mingming YANG,Shengmin WEI. Molecular Dynamics Simulation of Mechanical Properties and Surface Interaction for HA/NBCA. Chinese Journal of Materials Research, 2014, 28(2): 133-138.

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Abstract  

Molecular dynamics simulation was applied to investigate the binding energy of NBCA on HA crystallographic planes (001), (100) and (110), and then the mechanical properties and radial distribution function of the HA(110)/NBCA mixed system were calculated and analyzed. The results show that HA (110) has the highest binding energy with NBCA because of its higher planar atom density than that of HA (001) and (100). The mechanical properties of HA(110)/NBCA mixed system is weaker than one-component HA system. However, the NBCA contains 40 monomers, its mechanical properties completely meet the requirements for the artificial bone scaffold. By calculating the radial distribution function of HA(110)/NBCA, the essence of its interface interaction were elucidated. There is a strong interaction between HA crystallographic plane (110) and NBCA, it mainly derives from the hydrogen bonds between O atoms which connect with C atoms of NBCA and H atoms in HA crystal, and a strong adsorption effect can be demonstrated between HA and NBCA.
Key words:  foundational discipline in materials science      HA      NBCA      molecular dynamics      binding energy      mechanical properties      radial distribution function     
Received:  25 May 2013     
Fund: *Supported by National Natural Science Foundation of China Nos. 51175432 & 50905147, the Doctor Special Science and Technological Funding of China Ministry of Education No. 20116102110046, Natural Science Foundation of Shaanxi Province No. 2011JQ7005, the Ph.D. Thesis Innovation Fund of Northwestern Polytechnical University No.201213 and the Graduate Starting Seed Fund of Northwestern Polytechnical University No. Z2013043.
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Yanen WANG
Qinghua WEI
Mingming YANG
Shengmin WEI

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https://www.cjmr.org/EN/10.11901/1005.3093.2013.325     OR     https://www.cjmr.org/EN/Y2014/V28/I2/133

Fig.1  Ball and stick models of the HA surfaces, the dimension unit is angstrom, (a) HA(0 0 1), (b) HA(1 0 0), (c) HA(1 1 0) Color codes: hydrogen atom, white; calcium atom, green; oxygen atom, red; and phosphorus atom, purple
Fig.2  Three-dimensional ball-and-stick models and the chemical structures of the NBCA chain for forty monomers
Forcefield Non- bond Summation method Ensemble Temperature Cut-off distance Thermostat Barostat Equilibrium Production Time Step Frame output
COMPASS Vdw,Coulomb Atom based, Ewald NVT 310 K 1.55 nm Andersen steps Parrinello steps 300,000 100,000 0.1fs Every 300 steps
Table 1  MD Simulation Parameters for HA/NBCA
Fig.3  NBCA on the HA/(100)/(001)/ (110) surface before and after the MD simulation
E H A s u r f a c e (K J? m o l - 1 ) E N B C A (K J? m o l - 1 ) E H A+N B C A (K J? m o l - 1 ) - E i n t e r (K J? m o l - 1 )
(0 0 1) 29485532.92 80290.54 29241730.82 324092.64
(1 0 0) 29780245.51 94178.91 29506537.85 367886.57
(1 1 0) 56216546.17 99364.56 55910123.82 405786.91
Table 2  Binding energy calculation (compass)
Fig.4  The binding energies between the NBCA and HA surfaces
原子团 HA(001) HA(110) HA(100)
C a 0.02 0.23 0.21
P O 4 0.11 0.12 0.11
O H 0.06 0.072 0.072
Table 3  The atom density of the HA surfaces (atom(×0.1 nm)-2)
Axis Young Modulus/GPa Poission Ratios
HA HA/NBCA
X 54.3 50.5 Exy 0.28 Exz 0.29
Y 54.3 51.4 Eyx 0.34 Eyz 0.31
Z 62.5 38.2 Ezx 0.21 Ezy 0.26
Table 4  Young's modulus and Poisson's ratio
Fig.5  The radial distribution function of HA(110)/NBCA
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