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Nanomaterial Design and Computational Modeling

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Nanomedicine

Part of the book series: Nanostructure Science and Technology ((NST))

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Abstract

Computational modeling has much to offer in the booming nanomaterials design and nanomedicine, in that it supplies “virtue experimental methods” to investigate mechanisms of phenomena and even to design artificial structures in order to get desirable properties. This chapter presents theoretical frameworks of three most widely-used atomistic simulation methods: first-principles, tight binding and molecular dynamics, as well as some detailed demonstrations on their applications in nanomaterials modeling. In the discussion of first-principles method, the density functional theory with necessary mathematical treatments is highlighted. In the tight binding section, a detailed derivation of secular equation of tight binding method is presented and Slater-Koster two-center approximation is discussed. For molecular dynamics, the empirical potentials and integrators of motion equations of atoms are introduced.

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Authors and Affiliations

  1. Department of Materials Science & Engineering, Huazhong University of Science and Technology, Wuhan, 430074, China

    Zhengzheng Chen, Rong Chen & Bin Shan

Authors
  1. Zhengzheng Chen
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  2. Rong Chen
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  3. Bin Shan
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Corresponding author

Correspondence to Bin Shan .

Editor information

Editors and Affiliations

  1. Centre for Biomedical Engineering, School of Engineering, Cranfield University, Bedfordshire, Bedfordshire, United Kingdom

    Yi Ge

  2. School of Materials Science & Engineering, Jiangsu University, Zhenjiang, China

    Songjun Li

  3. Advanced Biomaterials and Tissue Engineering Centre, College of Life Science and Technology, Huanzhong University of Science and Technology, Wuhan, China

    Shenqi Wang

  4. Biomimesis, Melton Mowbray, Leicestershire, United Kingdom

    Richard Moore

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Chen, Z., Chen, R., Shan, B. (2014). Nanomaterial Design and Computational Modeling. In: Ge, Y., Li, S., Wang, S., Moore, R. (eds) Nanomedicine. Nanostructure Science and Technology. Springer, New York, NY. https://doi.org/10.1007/978-1-4614-2140-5_4

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