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Baig, Chunggi
Theoretical and Computational study of Polymers & Nanomaterials Lab
Research Interests
  • Multiscale simulation, Polymer rheology, Nonequilibrium molecular dynamics/monte carlo

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Precise Analysis of Polymer Rotational Dynamics

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Title
Precise Analysis of Polymer Rotational Dynamics
Author
Kim, Jun MoBaig, Chunggi
Issue Date
2016-01
Publisher
NATURE PUBLISHING GROUP
Citation
SCIENTIFIC REPORTS, v.6, pp.19127
Abstract
Through the analysis of individual chain dynamics alongside the corresponding molecular structures under shear via nonequilibrium molecular dynamics simulations of C178H358 linear and short-chain branched polyethylene melts under shear flow, we observed that the conventional method based on the chain end-to-end vector (and/or the gyration tensor of chain) is susceptible to quantitatively inaccurate measurements and often misleading information in describing the rotational dynamics of polymers. Identifying the flaw as attributed to strong irregular Brownian fluctuations inherent to the chain ends associated with their large free volume and strong molecular collisions, we propose a simple, robust way based on the chain center-to-center vector connecting the two centers of mass of the bisected chain, which is shown to adequately describe polymer rotational dynamics without such shortcomings. We present further consideration that the proposed method can be useful in accurately measuring the overall chain structure and dynamics of polymeric materials with various molecular architectures, including branched and ring polymers.
URI
https://scholarworks.unist.ac.kr/handle/201301/18150
URL
http://www.nature.com/articles/srep19127
DOI
10.1038/srep19127
ISSN
2045-2322
Appears in Collections:
ECHE_Journal Papers
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