Citation: Yang-Yang Gao, Feng-Yan Hu, Jun Liu, Zhao Wang. 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 shu

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

Yang-Yang Gao ^a,b,c ,
Feng-Yan Hu ^a,b,c ,
Jun Liu ^a,b,c,, ,
Zhao Wang ^a,b,c,,

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

Corresponding author: Jun Liu, lj200321039@163.com Zhao Wang, wangzhaoqd@163.com
Received Date: 5 July 2017
Accepted Date: 18 July 2017
Available Online: 8 October 2017

In this work, the effect of the fullerene (C₆₀) weight fraction and PB-C₆₀ interaction on the glass transition temperature (T_g) 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 T_g could be affected by the C₆₀ weight fraction due to its inhibition effect on the mobility of the cis-PB chains. However, T_g is different, which depends on different dynamics scales. Among the chain dynamics properties, T_g is the lowest from atom translational mobility, while it is the highest from the dynamic heterogeneity. In addition, T_g can be more clearly distinguished from the dynamic heterogeneity; however, the conformational transition rate seems to be not very sensitive to the C₆₀ weight fraction compared with others. For pure cis-PB chains, T_g 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 T_g. The activation energy below T_g is lower than that above T_g. This work can help to understand the effect of the C₆₀ on the dynamic properties and glass transition temperature of the cis-PB chains from different scales.
- Glass transition temperature,
- Fullerene,
- Cis-1, 4-polybutadiene,
- Molecular dynamics simulation
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沈阳化工大学材料科学与工程学院沈阳 110142