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Title: Resolving Properties of Polymers and Nanoparticle Assembly through Coarse-Grained Computational Studies.

Abstract

Coupled length and time scales determine the dynamic behavior of polymers and polymer nanocomposites and underlie their unique properties. To resolve the properties over large time and length scales it is imperative to develop coarse grained models which retain the atomistic specificity. Here we probe the degree of coarse graining required to simultaneously retain significant atomistic details a nd 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 polyethylene as a model system, we probe how the coarse - graining scale affects the measured dynamics with different number methylene group s per coarse - grained beads. Using these models we simulate polyethylene melts for times over 500 ms to study the viscoelastic properties of well - entangled polymer melts and large nanoparticle assembly as the nanoparticles are driven close enough to form nanostructures.

Authors:
 [1]
  1. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Publication Date:
Research Org.:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1395439
Report Number(s):
SAND2017-10229
657187
DOE Contract Number:
AC04-94AL85000
Resource Type:
Technical Report
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Grest, Gary S. Resolving Properties of Polymers and Nanoparticle Assembly through Coarse-Grained Computational Studies.. United States: N. p., 2017. Web. doi:10.2172/1395439.
Grest, Gary S. Resolving Properties of Polymers and Nanoparticle Assembly through Coarse-Grained Computational Studies.. United States. doi:10.2172/1395439.
Grest, Gary S. Fri . "Resolving Properties of Polymers and Nanoparticle Assembly through Coarse-Grained Computational Studies.". United States. doi:10.2172/1395439. https://www.osti.gov/servlets/purl/1395439.
@article{osti_1395439,
title = {Resolving Properties of Polymers and Nanoparticle Assembly through Coarse-Grained Computational Studies.},
author = {Grest, Gary S.},
abstractNote = {Coupled length and time scales determine the dynamic behavior of polymers and polymer nanocomposites and underlie their unique properties. To resolve the properties over large time and length scales it is imperative to develop coarse grained models which retain the atomistic specificity. Here we probe the degree of coarse graining required to simultaneously retain significant atomistic details a nd 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 polyethylene as a model system, we probe how the coarse - graining scale affects the measured dynamics with different number methylene group s per coarse - grained beads. Using these models we simulate polyethylene melts for times over 500 ms to study the viscoelastic properties of well - entangled polymer melts and large nanoparticle assembly as the nanoparticles are driven close enough to form nanostructures.},
doi = {10.2172/1395439},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Sep 01 00:00:00 EDT 2017},
month = {Fri Sep 01 00:00:00 EDT 2017}
}

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