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

崔文豪; 顾瑞星; 米皓阳

doi:10.11777/j.issn1000-3304.2024.24076

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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

研究论文 | 更新时间：2024-11-15

- 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
- Molecular Dynamics Simulation Study on the Shear Plasticizing Behavior of Linear Polyethylene under the Influence of Supercritical Carbon Dioxide Flow Field
- 高分子学报 2024年55卷第10期页码：1414-1429
- 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：
  
  E-mail: mihaoyang@zzu.edu.cn
- 基金信息：
  
  国家自然科学基金(基金号 52173049);河南省科技研发计划联合基金优势学科培育项目(基金号 222301420032);中国博士后面上基金(基金号 2021M701797)
- DOI：10.11777/j.issn1000-3304.2024.24076
  中图分类号：
- 纸质出版日期：2024-10-20，
  
  网络出版日期：2024-06-19，
  
  收稿日期：2024-04-09，
  
  录用日期：2024-05-10
- 稿件说明：
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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

)共混体系在剪切流下的热力学和构象性质. 发现scCO

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

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

在PE体系中的作用提供了微观见解，为调控scCO

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

) under shear flow conditions using non-equilibrium molecular dynamics (NEMD) simulations

which uncovers the influence of scCO

acting as a plasticizer

on the thermodynamic and conformational properties of PE. The study reveals that scCO

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 (

and

)‍-strain(

) curves

mean square end-to-end distance (

ete

)

radius of gyration (

)

orientation parameters (

)

and the autocorrelation function of the relaxation process under three shear flow

the peak shear stress

decreased from 0.18 in the PE system to 0.068 in the PE+scCO

system at

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

and both

ete

and

decreased. The persistence length

of the PE chains is three times that of the PE+scCO

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

reduces the system's Rouse time

by approximately 3.9 times

highlighting the plasticizing effect of scCO

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

but also showcases the potential of utilizing scCO

as a sustainable processing

aid in the development of high-performance polymer materials. The findings offer a theoretical foundation for regulating scCO

-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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