Molecular Simulation of Mechanical Property of Poly(phenylenediamine-alt-2,6-diformyl multiphenyl)†

doi:10.7503/cjcu20150201

Abstract

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

CLC Number:

O631

TrendMD:

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)^†[J]. Chem. J. Chinese Universities, 2015, 36(7): 1416.

Figures/Tables 10

References 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