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In silico molecular design, synthesis, characterization, and rheology of dendritically branched polymers : closing the design loop.

Hutchings, Lian R. and Kimani, Solomon M. and Hoyle, David M. and Read, Daniel J. and Das, Chinmay and McLeish, Thomas C. B. and Chang, Taihyun and Lee, Hyojoon and Auhl, Dietmar (2012) 'In silico molecular design, synthesis, characterization, and rheology of dendritically branched polymers : closing the design loop.', ACS macro letters., 1 (3). pp. 404-408.


It has been a long held ambition of both industry and academia to understand the relationship between the often complex molecular architecture of polymer chains and their melt flow properties, with the goal of building robust theoretical models to predict their rheology. The established key to this is the use of well-defined, model polymers, homogeneous in chain length and architecture. We describe here for the first time, the in silico design, synthesis, and characterization of an architecturally complex, branched polymer with the optimal rheological properties for such structure–property correlation studies. Moreover, we demonstrate unequivocally the need for accurate characterization using temperature gradient interaction chromatography (TGIC), which reveals the presence of heterogeneities in the molecular structure that are undetectable by size exclusion chromatography (SEC). Experimental rheology exposes the rich pattern of relaxation dynamics associated with branched polymers, but the ultimate test is, of course, did the theoretical (design) model accurately predict the rheological properties of the synthesized model branched polymer? Rarely, if ever before, has such a combination of theory, synthesis, characterization, and analysis resulted in a “yes”, expressed without doubt or qualification.

Item Type:Article
Full text:(AM) Accepted Manuscript
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Publisher statement:This document is the Accepted Manuscript version of a Published Work that appeared in final form in ACS macro letters, copyright © American Chemical Society after peer review and technical editing by the publisher. ACS macro letters.
Date accepted:No date available
Date deposited:19 February 2013
Date of first online publication:March 2012
Date first made open access:No date available

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