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Toward rational and modular molecular design in soft matter engineering

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Abstract

This essay discusses some preliminary thoughts on the development of a rational and modular approach for molecular design in soft matter engineering and proposes ideas of structural and functional synthons for advanced functional materials. It echoes the Materials Genome Initiative by practicing a tentative retro-functional analysis (RFA) scheme. The importance of hierarchical structures in transferring and amplifying molecular functions into macroscopic properties is recognized and emphasized. According to the role of molecular segments in final materials, there are two types of building blocks: structural synthon and functional synthon. Guided by a specific structure for a desired function, these synthons can be modularly combined in various ways to construct molecular scaffolds. Detailed molecular structures are then deduced, designed and synthesized precisely and modularly. While the assembled structure and property may deviate from the original design, the study may allow further refinement of the molecular design toward the target function. The strategy has been used in the development of soft fullerene materials and other giant molecules. There are a few aspects that are not yet well addressed: (1) function and structure are not fully decoupled and (2) the assembled hierarchical structures are sensitive to secondary interactions and molecular geometries across different length scales. Nevertheless, the RFA approach provides a starting point and an alternative thinking pathway by provoking creativity with considerations from both chemistry and physics. This is particularly useful for engineering soft matters with supramolecular lattice formation, as in giant molecules, where the synthons are relatively independent of each other.

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Authors and Affiliations

  1. Key Laboratory of Polymer Chemistry & Physics of Ministry of Education, Center for Soft Matter Science and Engineering, College of Chemistry and Molecular Engineering, Peking University, Beijing, 100871, China

    Wen-Bin Zhang  (张文彬)

  2. Department of Polymer Science, College of Polymer Science and Polymer Engineering, The University of Akron, Akron, OH, 44325-3909, USA

    Stephen Z. D. Cheng  (程正迪)

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  1. Wen-Bin Zhang  (张文彬)
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  2. Stephen Z. D. Cheng  (程正迪)
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Correspondence to Wen-Bin Zhang  (张文彬).

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This work was financially supported by the 863 Program (No. 2015AA020941), the National Natural Science Foundation of China (Nos. 21474003 and 91427304), National Science Foundation of USA (Nos. DMR-0906898 and DMR-1408872), and the Joint-Hope Education Foundation. W.B.Z. acknowledges support from the National “1000 Plan (Youth)” of China.

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Zhang, WB., Cheng, S.Z.D. Toward rational and modular molecular design in soft matter engineering. Chin J Polym Sci 33, 797–814 (2015). https://doi.org/10.1007/s10118-015-1653-8

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