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	几种自组装拉胀分子网络的分子模拟; MOLECULAR DESIGN OF SEVERAL TYPES OF SELF-ASSEMBLY AUXETIC NETWORKS
	吴红枚 ; 魏高原
	2004
关键词	拉胀性 自组装 分子设计 分子力学 auxetic networks self-assembly molecular design molecular mechanics
英文摘要	报道了几种蜈蚣形、双足蜈蚣形聚合物,以及单箭头、双箭头形小分子通过氢键自组装形成拉胀分子网络的分子设计.分子力学计算结果表明这些自组装分子网络靠氢键相互作用规则排列,具有类似倒插蜂窝网络结构,所设计的聚合物、小分子的合成较之以往报道的二维网络结构的合成简便易行,为真正分子水平意义上的拉胀结构的实现提供了新的思路和指导.; Most materials will shrink or expand laterally when stretched or compressed, i. e. they have positive Poisson ratios,but materials with negative Poisson ratios will undergo lateral expansion when stretched longitudinally and become thinner when compressed. And materials exhibiting this novel and counterintuitive behavior, now known as auxetic materials, have been successfully fabricated with many new applications. Currently, molecular auxeties, namely auxetic materials at the molecular level, have become the most exciting endeavor in the development of auxetic materials. In this paper, as new alternatives to the making of molecular auxetics, several types of centipede-like linear polymers both with single and double legs on the side chain, single-arrow-like, double-arrow-like organic compounds were designed as building blocks for self-assembling into auxetic network structures through hydrogen bonds. The second derivative method is used to calculate Poisson ratios after doing molecular mechanics (MM) optimization. The results show that all these self-assembly networks can be arranged as inverted honey-comb like structures and their Poisson's ratios in at least one plane are negative and even the self assembly of small molecules with special architecture may achieve auxeticity in some cases. Compared with many approaches proposed so far, that of the self-assembly of both single polymers and single small molecules into molecular auxetics reported here is quite novel. It provides a new route to synthesize molecular auxetics, which should be much easier than that for synthesizing two-dimensional cross-linked auxetic networks. Yet its successful realization requires great experimental efforts.; 国家自然科学基金; 宝洁公司资助项目; SCI(E); 中文核心期刊要目总览(PKU); 中国科技核心期刊(ISTIC); 中国科学引文数据库(CSCD); 3; 2; 201-207
语种	中文
出处	SCI ; 万方 ; http://d.g.wanfangdata.com.cn/Periodical_gfzxb200402009.aspx
出版者	高分子学报
内容类型	其他
源URL	[http://hdl.handle.net/20.500.11897/80639]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	吴红枚,魏高原. 几种自组装拉胀分子网络的分子模拟, MOLECULAR DESIGN OF SEVERAL TYPES OF SELF-ASSEMBLY AUXETIC NETWORKS. 2004-01-01.

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