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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 |
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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.
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Received: 25 May 2013
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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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