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Physica scripta. 2018 May;93(5):053003. doi: 10.1088/1402-4896/aab4e2 Q22.62024

Materials-by-Design: Computation, Synthesis, and Characterization from Atoms to Structures

材料设计原理:从原子到结构的计算、合成和表征 翻译改进

Jingjie Yeo  1  2, Gang Seob Jung  1, Francisco J Martín-Martínez  1, Shengjie Ling  1  3, Grace X Gu  1, Zhao Qin  1, Markus J Buehler  1

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作者单位

  • 1 Laboratory for Atomistic and Molecular Mechanics, Massachusetts Institute of Technology, Cambridge, MA 02139, USA.
  • 2 Institute of High Performance Computing, Agency for Science, Technology and Research (ASTAR), Singapore 138632.
  • 3 School of Physical Science and Technology, ShanghaiTech University, Shanghai, 201210, China.
  • DOI: 10.1088/1402-4896/aab4e2 PMID: 31866694

    摘要 Ai翻译

    In the 50 years that succeeded Richard Feynman's exposition of the idea that there is "plenty of room at the bottom" for manipulating individual atoms for the synthesis and manufacturing processing of materials, the materials-by-design paradigm is being developed gradually through synergistic integration of experimental material synthesis and characterization with predictive computational modeling and optimization. This paper reviews how this paradigm creates the possibility to develop materials according to specific, rational designs from the molecular to the macroscopic scale. We discuss promising techniques in experimental small-scale material synthesis and large-scale fabrication methods to manipulate atomistic or macroscale structures, which can be designed by computational modeling. These include recombinant protein technology to produce peptides and proteins with tailored sequences encoded by recombinant DNA, self-assembly processes induced by conformational transition of proteins, additive manufacturing for designing complex structures, and qualitative and quantitative characterization of materials at different length scales. We describe important material characterization techniques using numerous methods of spectroscopy and microscopy. We detail numerous multi-scale computational modeling techniques that complements these experimental techniques: DFT at the atomistic scale; fully atomistic and coarse-grain molecular dynamics at the molecular to mesoscale; continuum modeling at the macroscale. Additionally, we present case studies that utilize experimental and computational approaches in an integrated manner to broaden our understanding of the properties of two-dimensional materials and materials based on silk and silk-elastin-like proteins.

    Keywords: Materials physics; design; materiomics; modeling; multiscale; resilience.

    Keywords:materials by design; computation; synthesis; characterization; atomic structures

    Copyright © Physica scripta. 中文内容为AI机器翻译,仅供参考!

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    期刊名:Physica scripta

    缩写:PHYS SCRIPTA

    ISSN:0031-8949

    e-ISSN:1402-4896

    IF/分区:2.6/Q2

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    Materials-by-Design: Computation, Synthesis, and Characterization from Atoms to Structures