Dilute solution properties and force field model parameters of LLDPE in good solvent from "Structure-dilute property relationships of comb-like macromolecules in a good solvent" and "The importance of branch placement on the dilute solution properties of comb-like macromolecules".

These data and the coarse-grain force-field parameters were used to produce publication (1) "Structure-dilute property relationships of comb-like macromolecules in a good solvent" by Robert J. S. Ivancic (OrcID: https://orcid.org/0000-0001-9969-2534, National Institute of Standards and Technology, Material Measurement Laboratory, Division 642, Group 1), Sara V. Orski (OrcID: https://orcid.org/0000-0002-3455-0866, National Institute of Standards and Technology, Material Measurement Laboratory, Division 642, Group 1), and Debra J. Audus (OrcID: https://orcid.org/0000-0002-5937-7721, National Institute of Standards and Technology, Material Measurement Laboratory, Division 642, Group 1) and (2) "The importance of branch placement on the dilute  solution properties of comb-like macromolecules" by Robert J. S. Ivancic, Chase B. Thompson (OrcID: https://orcid.org/0000-0002-8534-486X, Leidos), Devin A. Golla, Bintou Koroma, Jack F. Douglas (OrcID: https://orcid.org/0000-0001-7290-2300, National Institute of Standards and Technology, Material Measurement Laboratory, Division 642, Group 1), Sara V. Orski, and Debra J. Audus. The README.md file describes the dataset.Abstract from publication (1) : 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, thatreplicates 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 branchlength 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, comb-like macromolecules, in a good solvent and validate the theory by generating master curves for LLDPE.Abstract from publication (2) : Branch density and length substantially impact the properties of comb-like polymers. Scientists often use the dilute solution properties of these materials to quantify their architecture. As branch spacing decreases and branch length increases at a fixed molecular mass, dilute solution properties such as the radius of gyration, intrinsic viscosity, and hydrodynamic radius typically decrease because the length of the backbone decreases. However, this decrease is only partially driven by this change in backbone length, even for relatively short branches. While many models focus on predicting the dilute solution properties of these materials with fixed branch spacing, most comb-like polymers exhibit statistical branch spacing which leads to non-trivial changes in excluded volume effects. Using molecular dynamics simulations, we show how changing the distribution of branches from fixed to statistical and then to diblock affects the dilute solution properties of a coarse-grained linear low-density polyethylene (LLDPE), a canonical comb-like polymer, in 1,2,4-trichlorobenzene, a standard good solvent. This approach explicitly accounts for excluded volume interactions that were not included in prior theories. We extend our previous theoretical work to account for statistical branch spacing and test prior renormalization group estimates of diblocks in good solvent to show that it is consistent with our numerical results. Ourapproach provides a framework for a more quantitative understanding of chain architecture from dilute solution properties, yielding better structure-property relationships.

Tags: 124-trichlorobenzene, coarse-grain, good-solvent, intrinsic-viscosity, linear-low-density-polyethylene, lldpe, molecular-dynamics, radius-of-gyration, radius-of-hydration, tcb
Organization: National Institute of Standards and Technology