Molecular Dynamics Simulation of the Glass Transition Temperature of Fullerene Filled <italic style="font-style: italic">Cis</italic>-1, 4-polybutadiene Nanocomposites

Yang-Yang Gao; Feng-Yan Hu; Jun Liu; Zhao Wang

doi:10.1007/s10118-018-2015-0

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Molecular Dynamics Simulation of the Glass Transition Temperature of Fullerene Filled Cis-1, 4-polybutadiene Nanocomposites

PAPERS | Updated：2021-02-18

- Molecular Dynamics Simulation of the Glass Transition Temperature of Fullerene Filled Cis-1, 4-polybutadiene Nanocomposites
- Chinese Journal of Polymer Science Vol. 36, Issue 1, Pages: 119-128(2018)
- Affiliations：
  
  a.Key Laboratory of Beijing City on Preparation and Processing of Novel Polymer Materials, Beijing University of Chemical Technology, Beijing 100029, China
  b.Beijing Engineering Research Center of Advanced Elastomers, Beijing University of Chemical Technology, Beijing 100029, China
  c.Engineering Research Center of Elastomer Materials on Energy Conservation and Resources, Ministry of Education, Beijing University of Chemical Technology, Beijing 100029, China
- Author bio：
  
  E-mail lj200321039@163.com (J.L.)
  E-mail wangzhaoqd@163.com (Z.W.)
- Funds：
- DOI：10.1007/s10118-018-2015-0
  CLC：
- Received：05 July 2017，
  
  Accepted：18 July 2017，
  
  Online First：08 October 2017，
  
  Published：05 January 2018
- Accepted：
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Yang-Yang Gao, Feng-Yan Hu, Jun Liu, et al. Molecular Dynamics Simulation of the Glass Transition Temperature of Fullerene Filled Cis-1, 4-polybutadiene Nanocomposites[J]. Chinese Journal of Polymer Science, 2018, 36(1): 119-128. DOI: 10.1007/s10118-018-2015-0.
DOI：

Yang-Yang Gao, Feng-Yan Hu, Jun Liu, et al. Molecular Dynamics Simulation of the Glass Transition Temperature of Fullerene Filled Cis-1, 4-polybutadiene Nanocomposites[J]. Chinese Journal of Polymer Science, 2018, 36(1): 119-128. DOI: 10.1007/s10118-018-2015-0. DOI：

摘要

Abstract

In this work

the effect of the fullerene (C

) weight fraction and PB-C

interaction on the glass transition temperature (

) of polymer chains has been systemically investigated by adopting the united atom model of

cis

-1

4-poly(butadiene) (

cis

-PB). Various chain dynamics properties

such as atom translational mobility

bond/segment reorientation dynamics

torsional dynamics

conformational transition rate and dynamic heterogeneity of the

cis

-PB chains

are analyzed in detail. It is found that

could be affected by the C

weight fraction due to its inhibition effect on the mobility of the

cis

-PB chains. However

is different

which depends on different dynamics scales. Among the chain dynamics properties

is the lowest from atom translational mobility

while it is the highest from the dynamic heterogeneity. In addition

can be more clearly distinguished from the dynamic heterogeneity; however

the conformational transition rate seems to be not very sensitive to the C

weight fraction compared with others. For pure

cis

-PB chains

and the activation energy in this work can be compared with those of other polymers. In addition

the temperature dependence of the dynamic properties has different Arrhenius behaviors above and below

. The activation energy below

is lower than that above

. This work can help to understand the effect of the C

on the dynamic properties and glass transition temperature of the

cis

-PB chains from different scales.

关键词

Keywords

references

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⁰

Molecular Dynamics Simulation of the Glass Transition Temperature of Fullerene Filled Cis-1, 4-polybutadiene Nanocomposites

DOI：10.1007/s10118-018-2015-0

摘要

Abstract

关键词

Keywords

references