| 吴斌,赵耀,吴红枚,王孟,陈解放,丁勇.线形芳酰胺聚合物的力学性能模拟[J].南华大学学报(自然科学版),2014,28(4):86~90, 106.[WU Bing,ZHAO Yao,WU Hong-mei,WANG Meng,CHEN Jie-fang,DING Yong.Using Molecular Simulation to Predict the MechanicalProperties of Linear Aromatic Polyamides[J].Journal of University of South China(Science and Technology),2014,28(4):86~90, 106.] |
| 线形芳酰胺聚合物的力学性能模拟 |
| Using Molecular Simulation to Predict the MechanicalProperties of Linear Aromatic Polyamides |
| 投稿时间：2014-04-08 |
| DOI： |
| 中文关键词: 拉胀 线性芳酰胺聚合物 自组装 分子模拟 |
| 英文关键词:auxetic linear aromatic polyamide self-assembling molecular simulation |
| 基金项目:国家自然科学基金资助项目(21104031);湖南省自然科学基金资助项目(08JJ4024) |
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| 中文摘要: |
| 利用分子间氢键驱动分子自组装作用实现分子水平上的负泊松比这一思路,设计了一种具有类似倒插蜂窝状结构的线形芳酰胺聚合物.利用Materials Studio软件对所构建的线形芳酰胺聚合物分子模型进行了计算机模拟,通过分子力学和力学性质模块的计算得到了线形芳酰胺聚合物的一些力学参数,模拟结果表明,这种线形芳酰胺聚合物在氢键驱动的自组装作用下呈现类倒插蜂窝结构排列,该系列聚合物均具有负泊松比. |
| 英文摘要: |
| A kind of linear aromatic polyamides with inverted honey-comb like structures has been designed as building blocks for self-assembling into auxetic network structures through hydrogen bonding.MM(molecular mechanics) and MP(mechanic properties) modules in Material Studio software are exploited to molecular simulation on this kind of linear aromatic polyamides in order to obtain their mechanical parameters.The results show that this kind of linear aromatic polyamides can be arranged as inverted honey-comb like structures by self-assembling through hydrogen bonding,and their Poisson' s ratios in at least one plane are negative. |
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