Resolving Dynamic Properties of Polymers through Coarse-Grained Computational Studies

Salerno, K. Michael; Agrawal, Anupriya; Perahia, Dvora; Grest, Gary S.

doi:10.1103/PhysRevLett.116.058302

Title: Resolving Dynamic Properties of Polymers through Coarse-Grained Computational Studies

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Authors:: Salerno, K. Michael; Agrawal, Anupriya; Perahia, Dvora; Grest, Gary S.

Publication Date:: Fri Feb 05 00:00:00 EST 2016

Sponsoring Org.:: USDOE

OSTI Identifier:: 1237114

Grant/Contract Number:: AC02-05CH11231; AC04-94AL85000

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Review Letters

Additional Journal Information:: Journal Name: Physical Review Letters Journal Volume: 116 Journal Issue: 5; Journal ID: ISSN 0031-9007

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

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                    Salerno, K. Michael, Agrawal, Anupriya, Perahia, Dvora, and Grest, Gary S. Resolving Dynamic Properties of Polymers through Coarse-Grained Computational Studies.  United States: N. p., 2016. 
Web.  doi:10.1103/PhysRevLett.116.058302.

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                    Salerno, K. Michael, Agrawal, Anupriya, Perahia, Dvora, & Grest, Gary S. Resolving Dynamic Properties of Polymers through Coarse-Grained Computational Studies.  United States.  https://doi.org/10.1103/PhysRevLett.116.058302

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                    Salerno, K. Michael, Agrawal, Anupriya, Perahia, Dvora, and Grest, Gary S. Fri .  
"Resolving Dynamic Properties of Polymers through Coarse-Grained Computational Studies".  United States.  https://doi.org/10.1103/PhysRevLett.116.058302.

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@article{osti_1237114,

  title        = {Resolving Dynamic Properties of Polymers through Coarse-Grained Computational Studies},

  author       = {Salerno, K. Michael and Agrawal, Anupriya and Perahia, Dvora and Grest, Gary S.},

  abstractNote = {},

  doi          = {10.1103/PhysRevLett.116.058302},

  journal      = {Physical Review Letters},

  number       = 5,

  volume       = 116,

  place        = {United States},

  year         = {Fri Feb 05 00:00:00 EST 2016},

  month        = {Fri Feb 05 00:00:00 EST 2016}

}

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Resolving Dynamic Properties of Polymers through Coarse-Grained Computational Studies

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Coupled length and time scales determine the dynamic behavior of polymers and underlie their unique viscoelastic properties. To resolve the long-time dynamics it is imperative to determine which time and length scales must be correctly modeled. In this paper, we probe the degree of coarse graining required to simultaneously retain significant atomistic details and access large length and time scales. The degree of coarse graining in turn sets the minimum length scale instrumental in defining polymer properties and dynamics. Using linear polyethylene as a model system, we probe how the coarse-graining scale affects the measured dynamics. Iterative Boltzmann inversion ismore »« less
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