黄秀玲,陆宏建,张晓,黄崇杏.乙烯在不同结构PE/分子筛膜中的吸附蒙特卡洛模拟[J].包装工程,2018,39(19):43-47.
HUANG Xiu-ling,LU Hong-jian,ZHANG Xiao,HUANG Chong-xing.Monte-Carlo Simulation of Adsorption of Ethylene in PE/Molecular Sieve Film with Different Structures[J].Packaging Engineering,2018,39(19):43-47. |
| 乙烯在不同结构PE/分子筛膜中的吸附蒙特卡洛模拟 |
| Monte-Carlo Simulation of Adsorption of Ethylene in PE/Molecular Sieve Film with Different Structures |
| 投稿时间：2018-05-11 修订日期：2018-10-10 |
| DOI：10.19554/j.cnki.1001-3563.2018.19.008 |
| 中文关键词: 吸附模拟 活性包装 蒙特卡洛模拟 |
| 英文关键词: adsorption simulation active package Monte-Carlo simulation |
| 基金项目:广西清洁化制浆造纸与污染控制重点实验室开放基金（KF201707） |
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| 中文摘要: |
| 目的 利用蒙特卡洛法模拟分析基体PE的结构变化对其吸附乙烯的影响，从微观角度展现新型活性包装材料PE/分子筛膜对乙烯的吸收过程，揭示微观吸收机理。方法 通过Materials Studio软件分别构建不同聚合度和分子链数目的PE/分子筛高分子模型，采用蒙特卡洛法模拟PE/分子筛体系对乙烯的吸附过程，并绘制吸附等温线来分析吸附效果。结果 PE/分子筛体系对乙烯的吸附量随聚合度的增加而减小，随分子链数目的增加而增加；达到吸附平衡后，吸附量在一定范围内存在明显的波动。结论 基体结构对活性包装材料PE/分子筛膜的吸收效果有较大的影响。在相同条件下，以低聚合度和多分子链数目结构形成的PE/分子筛包装体系更有利于对乙烯的吸附，且该吸附平衡是一个吸附与脱吸同时发生的动态平衡。 |
| 英文摘要: |
| The work aims to simulate and analyze the effect of the structure changes of substrate PE on the adsorption of ethylene by Monte-Carlo method and to show the adsorption process of ethylene by the new active packaging material PE/molecular sieve membrane from the microscopic angle, so as to reveal the mechanism of the microscopic absorption. Material Studio software was applied to build PE/molecular sieve polymer model with different polymerization degrees and different molecular chain quantities. The adsorption process of ethylene by PE/molecular sieve system was simulated by Monte-Carlo method and the adsorption isotherm was drawn to analyze the absorption effect. The results showed that the adsorption capacity of ethylene from PE/molecular sieve system decreased with the increase of polymerization degree, and increased with the increase of molecular chain quantities. Also, the adsorption capacity significantly fluctuated in a certain range after reaching the adsorption equilibrium. Different substrate structures have a great impact on the adsorption effect of active packaging material PE/molecular sieve membrane. Under the same conditions, PE/molecular sieve packaging system with low polymerization degrees and large molecular chain quantities is more beneficial to the adsorption of ethylene. Also, the adsorption equilibrium is a dynamic equilibrium where adsorption and desorption occur at the same time. |
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