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

Area of Science:

• Materials Science
• Nanotechnology
• Biotechnology

Background:

• The concept of manipulating matter at the atomic scale, "plenty of room at the bottom," has driven materials science for 50 years.
• The materials-by-design paradigm synergistically combines experimental synthesis and characterization with computational modeling.

Purpose of the Study:

• To review the integrated experimental and computational approaches in the materials-by-design paradigm.
• To highlight techniques for rational material design from molecular to macroscopic scales.

Main Methods:

• Experimental techniques: recombinant protein technology, self-assembly, additive manufacturing, spectroscopy, and microscopy.
• Computational techniques: Density Functional Theory (DFT), molecular dynamics (MD), and continuum modeling.
• Integrated multi-scale modeling and experimental characterization.

Main Results:

• Demonstrated possibility of developing materials with specific, rational designs.
• Showcased successful application of integrated approaches in two-dimensional materials and protein-based materials.
• Detailed various synthesis, fabrication, and characterization methods.

Conclusions:

• The integrated materials-by-design paradigm facilitates the rational development of novel materials.
• Multi-scale computational modeling and experimental techniques are crucial for understanding and designing materials.
• This approach holds significant promise for future materials innovation.