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Molecular Dynamics Simulation Study on the Shear Plasticizing Behavior of Linear Polyethylene under the Influence of Supercritical Carbon Dioxide Flow Field
- Acta Polymerica Sinica Vol. 55, Issue 10, Pages: 1414-1429(2024)
- 作者机构：
郑州大学 橡塑模具国家工程研究中心 郑州 450000
- 作者简介：
Hao-Yang Mi, E-mail: mihaoyang@zzu.edu.cn
- 基金信息：
DOI：10.11777/j.issn1000-3304.2024.24076
CLC：Published：20 October 2024，
Published Online：19 June 2024，
Received：09 April 2024，
Accepted：10 May 2024
- 稿件说明：
移动端阅览
崔文豪, 顾瑞星, 米皓阳. 超临界二氧化碳流场作用下线型聚乙烯剪切塑化行为的分子动力学模拟研究. 高分子学报, 2024, 55(10), 1414-1429
Cui, W. H.; Gu, R. X.; Mi, H. Y. Molecular dynamics simulation study on the shear plasticizing behavior of linear polyethylene under the influence of supercritical carbon dioxide flow field. Acta Polymerica Sinica, 2024, 55(10), 1414-1429
崔文豪, 顾瑞星, 米皓阳. 超临界二氧化碳流场作用下线型聚乙烯剪切塑化行为的分子动力学模拟研究. 高分子学报, 2024, 55(10), 1414-1429 DOI： 10.11777/j.issn1000-3304.2024.24076.
Cui, W. H.; Gu, R. X.; Mi, H. Y. Molecular dynamics simulation study on the shear plasticizing behavior of linear polyethylene under the influence of supercritical carbon dioxide flow field. Acta Polymerica Sinica, 2024, 55(10), 1414-1429 DOI： 10.11777/j.issn1000-3304.2024.24076.
摘要
通过非平衡分子动力学模拟探讨了聚乙烯(PE)及其与超临界二氧化碳(scCO
2
)共混体系在剪切流下的热力学和构象性质. 发现scCO
2
的增塑作用可显著改变PE的热力学和构象性质，如降低分子间作用力、减少体系剪切应力、降低体系黏度、减少分子链构象参数、提
高PE链gauche plus构象，从而增加分子链的卷曲和自由体积，减少剪切下的分子取向排列. scCO
2
还显著降低了体系的弛豫时间，加强了PE分子链抵抗剪切的能力，从而增强了动态性质和热稳定性. 这些发现为scCO
2
在PE体系中的作用提供了微观见解，为调控scCO
2
辅助聚合物加工工艺，开发高性能聚合物材料提供了理论依据.
Abstract
This research comprehensively examines the thermodynamic behavior and conformational changes in polyethylene (PE) and its blends with supercritical carbon dioxide (scCO
2
) under shear flow conditions using non-equilibrium molecular dynamics (NEMD) simulations
which uncovers the influence of scCO
2
acting as a plasticizer
on the thermodynamic and conformational properties of PE. The study reveals that scCO
2
diminishes intermolecular forces and shear stress within the system
leading to a reduction in viscosity and alterations in the conformational parameters of PE molecular chains. These changes result in an increased free volume and curling of the molecular chains
with a notable decrease in molecular orientation alignment under shear
thereby
enhancing the system's dynamic properties and thermal stability. By analyzing parameters such as stress (
τ
xy
and
σ
v
)-strain(
γ
) curves
mean square end-to-end distance (
R
ete
)
radius of gyration (
R
g
)
orientation parameters (
P
2
θ
)
and the autocorrelation function of the relaxation process under three shear flow
the peak shear stress
τ
xy
decreased from 0.18 in the PE system to 0.068 in the PE+scCO
2
system at
<math id="M1"><mover accent="true"><mi>γ</mi><mo>˙</mo></mover></math>
https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=69098189&type=
3.21733332
https://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=69098164&type=
1.43933344
=4.686×10
-1
τ
-1
and both
R
ete
and
R
g
decreased. The persistence length
l
p
of the PE chains is three times that of the PE+scCO
2
system. Additionally
the distribution of the molecular chain dihedral angle's gauche plus conformation is reduced
and the
trans
conformation distribution has increased. The research elucidates that the presence of scCO
2
reduces the system's Rouse time
τ
R
by approximately 3.9 times
highlighting the plasticizing effect of scCO
2
which could effectively promote the conformational freedom and mechanical adaptability of PE under shear flow. This work not only provides deep insights into the complex interactions between PE and scCO
2
but also showcases the potential of utilizing scCO
2
as a sustainable processing
aid in the development of high-performance polymer materials. The findings offer a theoretical foundation for regulating scCO
2
-assisted polymer processing techniques and advancing the understanding of the dynamic response of polymer systems to external shear.
关键词
线型聚合物超临界二氧化碳非平衡分子动力学剪切取向剪切流增塑作用
Keywords
Linear polymerSupercritical carbon dioxideNon-equilibrium molecular dynamicsShear orientationShear flowPlasticizing effect
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