Monte Carlo simulation of the structure of mono- and bidisperse polyethylene nanocomposites
PAPER|Updated:2022-01-17
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Monte Carlo simulation of the structure of mono- and bidisperse polyethylene nanocomposites
Monte Carlo Simulation of the Structure of Mono- and Bidisperse Polyethylene Nanocomposites
Chinese Journal of Polymer Science2015年33卷第2期 页码:275-283
Affiliations:
a.Laboratory of Computational and Applied Polymer Science, School of Chemistry, Institute of Science, Suranaree University of Technology, Nakhon Ratchasima 30000, Thailand
b.Department of Materials Science and Engineering Rensselaer Polytechnic Institute, Troy, NY 12180, U.S.A
Author bio:
**Visit Vao-soongnern, E-mail: visit@sut.ac.th
Funds:
Higher Education under the program Strategic Scholarships for Frontier Research Network for the Ph.D. Program. All of this work was done at Suranaree University of Technology (SUT), Thailand. AT and VV would like to thank SUT-HPCC (SUT High Performance Computer Cluster) for computational resources. RO would like to thank support provided by the National Science Foundation(1200270;1003574);AT, RO and VV have contributed to this work as 50%, 20% and 30%, respectively
Adisak Takhulee, Rahmi Ozisik, Visit Vao-soongnern. Monte Carlo simulation of the structure of mono- and bidisperse polyethylene nanocomposites[J]. Chinese Journal of Polymer Science, 2015,33(2):275-283.
Adisak Takhulee, Rahmi Ozisik, Visit Vao-soongnern. Monte Carlo Simulation of the Structure of Mono- and Bidisperse Polyethylene Nanocomposites[J]. Chinese Journal of Polymer Science, 2015, 33(2): 275-283.
Adisak Takhulee, Rahmi Ozisik, Visit Vao-soongnern. Monte Carlo simulation of the structure of mono- and bidisperse polyethylene nanocomposites[J]. Chinese Journal of Polymer Science, 2015,33(2):275-283.DOI: 10.1007/s10118-015-1578-2.
Adisak Takhulee, Rahmi Ozisik, Visit Vao-soongnern. Monte Carlo Simulation of the Structure of Mono- and Bidisperse Polyethylene Nanocomposites[J]. Chinese Journal of Polymer Science, 2015, 33(2): 275-283.DOI: 10.1007/s10118-015-1578-2.
Monte Carlo simulation of the structure of mono- and bidisperse polyethylene nanocomposites
The structure of bidisperse polyethylene (PE) nanocomposite mixtures of 50:50 (by mole) of long and short chains of C
160
H
322
/C
80
H
162
and C
160
H
322
/C
40
H
82
filled with spherical nanoparticles were investigated by a coarse-grained
on lattice Monte Carlo method using rotational isomeric state theory for short-range and Lennard-Jones for long-range energetic interactions. Simulations were performed to evaluate the effect of wall-to-wall distance between fillers (
D
)
polymer-filler interaction (
w
) and polydispersity (number of short chains in the mixture) on the behavior of the long PE chains. The results indicate that long chain conformation statistics remain Gaussian regardless of the effects of confinement
interaction strength and polydispersity. The various long PE subchain structures (bridges
dangling ends
trains
and loops) are influenced strongly by confinement whereas monomer-filler interaction and polydispersity did not have any impact. In addition
the average number of subchain segments per filler in bidisperse PE nanocomposites decreased by about 50% compared to the nanocomposite system with monodisperse PE chains. The presence of short PE chains in the polymer matrix leads to a reduction of the repeat unit density of long PE chains at the interface suggesting that the interface is preferentially populated by short chains.
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Segment Miscibility Variations Dominating Stereocomplex Crystallization in Polymer Blends with Different Initial Chain Conformations
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相关作者
Yan-Qi Zong
Jie Cui
Yuan-Yuan Han
Liang-Sen Bai
Peng-Fei Zhang
Jian-Song Yang
Yong-Jian Zhu
Qi-Yuan Qiu
相关机构
School of New Energy and Advanced Materials, Liaoning Petrochemical University
State Key Laboratory of Advanced Fiber Materials, Center for Advanced Low-Dimension Materials, College of Materials Science and Engineering, Donghua University
Shenzhen Research Institute, City University of Hong Kong
Department of Physics, City University of Hong Kong
Institute of Polymer Materials, School of Materials Science and Engineering, Jiangsu University