王淑娟,程欣,唐亚丽,卢立新.超高压下以EVOH为基体的改性材料的模拟研究[J].包装工程,2015,36(19):54-58,124.
WANG Shu-juan,CHENG Xin,TANG Ya-li,LU Li-xin.Simulation Study on the Performance of Modified EVOH-based Packaging Materials under Ultra-high Pressure Processing[J].Packaging Engineering,2015,36(19):54-58,124. |
| 超高压下以EVOH为基体的改性材料的模拟研究 |
| Simulation Study on the Performance of Modified EVOH-based Packaging Materials under Ultra-high Pressure Processing |
| 投稿时间：2014-09-12 修订日期：2015-10-10 |
| DOI： |
| 中文关键词: 超高压 计算机分子模拟 EVOH 材料改性 浓度分布 CED |
| 英文关键词: HPP computer molecular simulation EVOH material modification concentration profile CED |
| 基金项目:国家自然科学基金 （31101376） |
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| 中文摘要: |
| 目的 从微观结构层面上对材料改性研究提供理论支持。方法 以EVOH为基体， 与PP， HDPE进行改性共混， 形成EVOH/PP， EVOH/HDPE共混体系， 在此基础上运用Materials Studio 5.0计算机分子模拟软件构建超高压下包装材料的分子动力学模型， 利用 Discover Analysis 和 Amorphous CellAnalysis分别分析计算氧气分子在EVOH， EVOH/PP， EVOH/HDPE混合晶胞中的浓度分布以及各分子的内聚能密度 （CED）。结果 氧气分子在改性共混材料中扩散能力明显减弱， 在1.2~1.4 nm处， EVOH（800 MPa 下）中出现 2 个点划线峰， 而 EVOH/PP（800 MPa 下）中仅出现 1 个点划线峰、 EVOH/HDPE（800 MPa下）中仅出现1个虚线峰； 超高压处理使EVOH， EVOH/HDPE， EVOH/PP的CED随压力增大而增加， EVOH/HDPE 由 276.2 J/m（ 3 0.1 MPa）增至 340.344 J/m（ 3 800 MPa）， EVOH/PP 由 70.8 J/m（ 3 0.1MPa） 增至240.5 J/m（ 3 800 MPa）， 且EVOH/HDPE、 EVOH/PP材料的CED均低于EVOH。结论 超高压处理能够影响所选包装材料的微观结构， 进而影响材料的阻隔和力学性能。 |
| 英文摘要: |
| The aim of this work was to provide theoretical support for material modification from the aspect of microstructure. Based on EVOH with good barrier property, blending of EVOH with PP or HDPE resulted in the formation of EVOH/PP and EVOH/HDPE. On this basis, Materials Studio 5.0 computer molecular simulation software was applied to construct molecular dynamics model for the packaging material under high pressure processing (HPP), while Discover Analysis and Amorphous Cell Analysis were used respectively to calculate the concentration profile of oxygen within the mixed crystal cells of EVOH, EVOH/PP and EVOH/HDPE and the corresponding cohesive energy density (CED). The oxygen permeability of EVOH/PP and EVOH/HDPE was significantly weakened. EVOH, EVOH/PP and EVOH/HDPE had 2 dotted line peaks,1 dotted line peak and 1 dashed line peak respectively in the range of 1.2~1.4 nm under 800 MPa. The CED of EVOH, EVOH/HDPE and EVOH/PP increased with the increasing pressure of HPP, increasing from 276.2 J/m3 (0.1 MPa) to 340.344 J/m3 (800 MPa) for EVOH/HDPE, from 70.8 J/m（ 3 0.1 MPa） to 240.5 J/m（ 3 800 MPa）for EVOH/PP. The CED values of EVOH/HDPE and EVOH/PP were both lower than that of EVOH. In conclusion, HPP affected the microstructure of the selected packaging material and thus its barrier and mechanical properties. |
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