Structure–Dilute Solution Property Relationships of Comblike Macromolecules in a Good Solvent

Published

January 19, 2022

Author(s)

Robert Ivancic, Sara Orski, Debra Audus

Abstract

The structural characterization of branched polymers still poses experimental challenges despite their technological potential. This lack of clarity is egregious in linear low-density polyethylene (LLDPE), a common industrial plastic. Here, we design a coarse-grain, implicit solvent molecular dynamics model for LLDPE in 1,2,4-trichlorobenzene, a canonical good solvent, that replicates all-atom simulations and experiments. We employ this model to test the relationship between the contraction factors, the ratios of branched to linear dilute solution properties. In particular, we relate the contraction factor of the radius of gyration to that of the intrinsic viscosity and the hydrodynamic radius. The contraction exponents are constant as we vary branch length and spacing in contrast to theoretical expectations. We use this observation to develop a general theory for the dilute solution properties of linear polymers with linear side-chain branches, comblike macromolecules, in a good solvent and validate the theory by generating master curves for LLDPE.

Citation

Macromolecules

Pub Type

Journals

Download Paper

https://doi.org/10.1021/acs.macromol.1c02271

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Keywords

branched polyethylene, coarse-grain molecular dynamics, dilute solution, good solvent

Citation

Ivancic, R. , Orski, S. and Audus, D. (2022), Structure–Dilute Solution Property Relationships of Comblike Macromolecules in a Good Solvent, Macromolecules, [online], https://doi.org/10.1021/acs.macromol.1c02271, https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=933319 (Accessed October 14, 2025)