聚多联苯2,6-二甲酰对苯二胺的力学性能模拟

doi:10.7503/cjcu20150201

摘要/Abstract

摘要：

设计了一类线型聚多联苯2,6-二甲酰对苯二胺聚合物, 并对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聚多联苯2,6-二甲酰对苯二胺的一些力学参数. 模拟结果表明, 聚多联苯2,6-二甲酰对苯二胺类型芳酰胺聚合物通过自组装可以呈现类倒插蜂窝结构排列, 除聚二联苯2,6-二甲酰对苯二胺和聚三联苯2,6-二甲酰对苯二胺以外, 该系列聚合物在xy平面内均具有负泊松比.

关键词: 拉胀聚合物, 聚多联苯2, 6-二甲酰对苯二胺, 力学性能, 计算机模拟, 负泊松比

Abstract:

Poly(phenylenediamine-alt-2,6-diformyl multiphenyl) was designed. Combination of molecular mechanics(MM) and mechanic properties(MP) modules in Material Studio software were exploited to investigate the mechanical properties of the linear aromatic polyamides. The results show that the linear aromatic polyamides, namely poly(phenylenediamine-alt-2,6-diformyl multiphenyl) can be self assembled as inverted honey-comb like structures. Beyond poly(phenylenediamine-alt-2,6-diformyl biphenyl) and poly(phenylenediamine-alt-2,6-diformyl triphenyl), these linear aromatic polyamides have negative Poisson ratios in xy plane.

Key words: Auxetic polymer, Poly(phenylenediamine-alt-2, 6-diformyl multiphenyl), Mechanical property, Computer simulation, Negative Poisson ratio

中图分类号:

O631

TrendMD:

赵耀, 吴红枚, 黄慧君, 王榆元, 王孟, 丁勇. 聚多联苯2,6-二甲酰对苯二胺的力学性能模拟. 高等学校化学学报, 2015, 36(7): 1416.

ZHAO Yao, WU Hongmei, HUANG Huijun, WANG Yuyuan, WANG Meng, DING Yong. Molecular Simulation of Mechanical Property of Poly(phenylenediamine-alt-2,6-diformyl multiphenyl)^†. Chem. J. Chinese Universities, 2015, 36(7): 1416.

图/表 10

参考文献 23

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Size of primitive cell	Bond energy/(kJ·mol^-1)
Size of primitive cell	Non-bond	Hydrogen bond	van de Waals	Electrostatic
1×1×1	869.937	-1.875	871.812	0
2×2×2	6959.565	-15.015	6974.580	0
3×3×3	23488.803	-50.682	53539.485	0
4×4×4	55675.668	-120.163	55795.831	0
5×5×5	108743.809	-234.608	108978.417	0
6×6×6	187907.932	-405.446	188313.378	0

Size of primitive cell	Bond energy/(kJ·mol^-1)
Size of primitive cell	Non-bond	Hydrogen bond	van de Waals	Electrostatic
1×1×1	869.937	-1.875	871.812	0
2×2×2	6959.565	-15.015	6974.580	0
3×3×3	23488.803	-50.682	53539.485	0
4×4×4	55675.668	-120.163	55795.831	0
5×5×5	108743.809	-234.608	108978.417	0
6×6×6	187907.932	-405.446	188313.378	0

Size of primitive cell	ν_xy	ν_yx	ν_xz	ν_zx	ν_yz	ν_zy
1×1×1	-0.7448	-0.0433	0.0639	0.6729	0.5429	0.8867
2×2×2	-0.6892	-0.0388	0.0609	0.6247	0.5384	0.8843
3×3×3	-0.7119	-0.0412	0.0615	0.6347	0.5340	0.8942
4×4×4	-0.7488	-0.0449	0.0628	0.6512	0.5504	0.8843
5×5×5	-0.6924	-0.0409	0.0588	0.5988	0.5405	0.8607
6×6×6	-0.7008	-0.0430	0.0626	0.6355	0.5395	0.8646

Size of primitive cell	ν_xy	ν_yx	ν_xz	ν_zx	ν_yz	ν_zy
1×1×1	-0.7448	-0.0433	0.0639	0.6729	0.5429	0.8867
2×2×2	-0.6892	-0.0388	0.0609	0.6247	0.5384	0.8843
3×3×3	-0.7119	-0.0412	0.0615	0.6347	0.5340	0.8942
4×4×4	-0.7488	-0.0449	0.0628	0.6512	0.5504	0.8843
5×5×5	-0.6924	-0.0409	0.0588	0.5988	0.5405	0.8607
6×6×6	-0.7008	-0.0430	0.0626	0.6355	0.5395	0.8646

N	a/nm	b/nm	c/nm	α/(°)	β/(°)	γ/(°)
2	2.652	1.910	0.496	61.410	78.208	60.111
3	2.678	2.862	0.490	61.538	87.186	62.460
4	2.711	5.601	0.453	80.184	89.976	91.102
5	2.715	7.463	0.443	71.838	90.070	93.077
6	2.721	9.097	0.427	80.040	89.963	92.139
7	2.662	10.800	0.407	84.267	83.150	92.639