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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".

Robert J.S. Ivancic Author's orcid, Sara V. Orski Author's orcid, Debra J. Audus Author's orcid
Contact: Robert Ivancic..
Identifier: doi:10.18434/mds2-2494
Version: 1.0... First Released: 2021-10-25 Revised: 2021-10-25
These data and the coarse-grain force-field parameters were used to produce the publication "Dilute solution properties of LLDPE in good solvent" from "Structure-dilute property relationships of comb-like macromolecules in a good solvent" by Robert Ivancic, Sara Orski, and Debra Audus. Abstract from publication: While branched polymers have ubiquitous technological applications, the structural characterization of these polymers poses experimental challenges. This lack of clarity is particularly egregious in linear low-density polyethylene, one of the most common industrial plastics. Here, we design a coarse-grain, implicit solvent molecular dynamics potential for linear low-density polyethylene in 1,2,4-trichlorobenzene, a canonical good solvent, that replicates all-atom simulations at small length scales and experiments at large length scales. We employ this potential to test the relationship between the contraction factor, the ratio of branched to linear dilute solution properties, of the radius of gyration and the contraction factors of 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 empirical observation to develop a general theory to describe the dilute solution properties of linear polymers with linear side-chain branches, comb-like macromolecules, in a good solvent. The data are simulated from a coarse-grain model for 1,2,4-trichlorobenzene at a temperature of 135 degrees celsius. File information: dilute_solution_properties_data.csv : This file is a comma-separated-values (csv) file of the mean and bootstrap standard error for each dilute solution property measured (radius of gyration [Rg], intrinsic viscosity [eta], and radius of hydration [Rh]) at each branch spacing [S], branch length [L], and mass [M] of LLDPE studied in the paper. (S,L) = (\\infty, 0) corresponds to high-density polyethylene. ZENO (https://zeno.nist.gov/) is used to compute dilute solution properties from ensemble of configurations. Monomers with 2 and 4 carbons use a ZENO radius of 2.1 and 2.8 nanometers, respectively. The intrinsic viscosity values are scaled down by a factor of C = 0.68. input.lammps_force_field : input file containing pair, bond, angle, and dihedral styles, coefficients and masses for coarse-grain force field. This force-field may be used to simulate other polyolefins in good solvent.
Research Areas
NIST R&D: Materials: PolymersChemistry: Molecular characterizationMathematics and Statistics: Modeling and simulation research
Keywords: 124-trichlorobenzeneTCBlinear low-density polyethyleneLLDPEgood solventShow more...
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Version: 1.0... First Released: 2021-10-25 Revised: 2021-10-25
Cite this dataset
Robert J.S. Ivancic, Sara V. Orski, Debra J. Audus (2021), 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"., National Institute of Standards and Technology, https://doi.org/10.18434/mds2-2494 (Accessed 2024-10-12)
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