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Simultaneous iterative boltzmann inversion for coarse-graining of polyurea

Publication ,  Journal Article
Agrawal, V; Arya, G; Oswald, J
Published in: Macromolecules
May 27, 2014

Polyurea is an alternating copolymer with excellent viscoelastic properties for dissipating shock and impact loads; however, a molecular-level understanding of how its chemistry relates to its performance remains elusive. While molecular dynamics simulations can in theory draw connections between molecular structure and viscoelastic properties, in practice the long relaxation times associated with polymer dynamics make such calculations prohibitively expensive. To address this issue, we have developed a coarse-grained (CG) model of polyurea in which each of the phenylmethane-aminobenzoate and tetramethylene-oxide units making up the polyurea chains are treated using individual CG beads. The parameters for the intra- and intermolecular force field of the CG model have been obtained in a rigorous manner by using the iterative Boltzmann inversion approach. We have validated the CG model against densities, heat capacities, and chain conformations obtained from fully atomistic MD simulations for oligomeric polyurea chains. A time-dependent dynamic rescaling method is proposed that allows for quantitative predictions of stress relaxation beyond microsecond time scales. The CG model introduced here opens up avenues to study the molecular structure-function relationship of polyurea and polyurea-based materials. © 2014 American Chemical Society.

Duke Scholars

Published In

Macromolecules

DOI

EISSN

1520-5835

ISSN

0024-9297

Publication Date

May 27, 2014

Volume

47

Issue

10

Start / End Page

3378 / 3389

Related Subject Headings

  • Polymers
  • 40 Engineering
  • 34 Chemical sciences
  • 09 Engineering
  • 03 Chemical Sciences
 

Citation

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Agrawal, V., Arya, G., & Oswald, J. (2014). Simultaneous iterative boltzmann inversion for coarse-graining of polyurea. Macromolecules, 47(10), 3378–3389. https://doi.org/10.1021/ma500320n
Agrawal, V., G. Arya, and J. Oswald. “Simultaneous iterative boltzmann inversion for coarse-graining of polyurea.” Macromolecules 47, no. 10 (May 27, 2014): 3378–89. https://doi.org/10.1021/ma500320n.
Agrawal V, Arya G, Oswald J. Simultaneous iterative boltzmann inversion for coarse-graining of polyurea. Macromolecules. 2014 May 27;47(10):3378–89.
Agrawal, V., et al. “Simultaneous iterative boltzmann inversion for coarse-graining of polyurea.” Macromolecules, vol. 47, no. 10, May 2014, pp. 3378–89. Scopus, doi:10.1021/ma500320n.
Agrawal V, Arya G, Oswald J. Simultaneous iterative boltzmann inversion for coarse-graining of polyurea. Macromolecules. 2014 May 27;47(10):3378–3389.
Journal cover image

Published In

Macromolecules

DOI

EISSN

1520-5835

ISSN

0024-9297

Publication Date

May 27, 2014

Volume

47

Issue

10

Start / End Page

3378 / 3389

Related Subject Headings

  • Polymers
  • 40 Engineering
  • 34 Chemical sciences
  • 09 Engineering
  • 03 Chemical Sciences