聚酰亚胺玻璃化转变的动力学模拟<sup>*</sup>

doi:10.11896/j.issn.1005-023X.2017.012.028

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Abstract Due to their excellent properties such as excellent thermal stability, environmental resistance, good mechanical strength and so forth, polyimides are used in a wide range of field. Polyimides have attracted much attention for the past few years. Glass transition temperature (T_g) directly influence the usage temperature of polyimides. Therefore the study of T_g is significant for production and utilization of polyimides. So far, experimental study is the most common method to measure the T_g of polyimide. However, there are many shortcomings including operation error and instrument error. In this work, the molecular dynamics simulation was employed to predict T_g for polyimides with different structure. At first, the amorphous cell model of polyimide was built up with AC module in Materials Studio, and then the simulation was performed in NPT ensemble at 425-650 K. Finally, the specific volume was sketched out as function of temperature, and the least-square method was used to obtain the T_g.

Key words： polyimide glass transition temperature molecular dynamics simulation

Published: 25 June 2017 Online: 2018-05-08

CLC number:

O631.1+1

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	Articles by authors
	YANG Mingjun
	DENG Binbin
	MA Zhan

Cite this article:

YANG Mingjun,DENG Binbin,MA Zhan. A Molecular Dynamics Simulation of Polyimide Glass Transition[J]. Materials Reports, 2017, 31(12): 136-139.

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https://www.mater-rep.com/EN/10.11896/j.issn.1005-023X.2017.012.028 OR https://www.mater-rep.com/EN/Y2017/V31/I12/136

1 Li C F. Relation between structure and its thermal property of po-lyimides[J]. Chemical Propellants Polym Mater,2004,2(6):24(in Chinese).
李赤峰. 聚酰亚胺的结构与其热性能的关系[J].化学推进剂与高分子材料,2004,2(6):24.
2 Li S Z. Market statue and future of polyimides[J].New Chem Mater, 1999,27(11):12(in Chinese).
李生柱. 聚酰亚胺的现状和将来[J].化工新型材料,1999,27(11):12.
3 Wang X C, Gao S Q, Zhang Y L, et al. Advanced high temperature resistant polyimide composites[J]. Insulating Mater,2001,34(4):16(in Chinese).
王晓春, 高生强, 张一力, 等.耐高温聚酰亚胺复合材料[J]. 绝缘材料,2001,34(4):16.
4 Li L, Ma Y, Xie J, et al. Metallization process of a polyimide surface with palladium-free activation for electronic field applications[J]. J Electron Mater,2015,44(10):4042.
5 Spechler J A, Koh T W, Herb J T, et al. A transparent, smooth, thermally robust, conductive polyimide for flexible electronics[J]. Adv Funct Mater,2015,25(48):7428.
6 Li L, Ma Y, Gao G, et al. Pretreatment and deposition process of electroless Ni plating on polyimide film for electronic field applications[J].Colloids Surf A:Physicochem Eng Aspects,2015,477(1):42.
7 Fan L L, Dai P B, Lu Y Q. Preparation and properties of biphenyl polyimide resistive random access memory[J]. Insulating Mater,2016,49(3):29(in Chinese).
范丽丽, 戴培邦, 卢悦群. 一种联苯型聚酰亚胺阻变存储器的制备及性能[J]. 绝缘材料,2016, 49(3):29.
8 Zhou Y,Chen Y,Wang H, et al. Creation of a multilayer aluminum coating structure nanoparticle polyimide filler for electronic applications[J]. Mater Lett,2014,119(1):64.
9 Sápi A, Rémiás R, Kónya Z, et al. Characterization of electronic transitions in polyimide films based on spectral variations induced by hydrostatic pressures up to 400 MPa[J]. J Phys Chem B,2009,113(26):8835.
10 Sun M,Chang J,Tian G,et al. Preparation of high-performance po-lyimide fibers containing benzimidazole and benzoxazole units[J].J Mater Sci,2016,51(6):2830.
11 Hu J C. Characterization of polyimide ultra-fine non-woven fabric-films prepared by electro-spinning[J]. China Elastomerics,2009,19(1):35(in Chinese).
胡建聪. 高压静电纺丝法制备聚酰亚胺超细纤维无纺布膜[J].弹性体,2009,19(1):35.
12 Serbezeanu D, Popa A M, Stelzig T, et al. Preparation and characterization of thermally stable polyimide membranes by electrospinning for protective clothing applications[J]. Textile Res J,2015,85(17):1763.
13 Barzic A I, Stoica I, Popovici D, et al. An insight on the effect of rubbing textile fiber on morphology of some semi-alicyclic polyimides for liquid crystal orientation[J]. Polym Bull,2013,70(5):1553.
14 Gong Q, Zheng X, Gong S, et al. Synthesis of novel soluble rubbing-resistant polyimides used as liquid crystal vertical alignment la-yers[J]. Liquid Crystals,2015,43(1):1.
15 Wang S L, Zhang Q, Sun Z, et al. Preparation of soluble polyimide and its potential application in liquid crystal displays[J]. Acta Polym Sin,2009,52(6):566(in Chinese).
王守廉, 张芹, 孙振, 等. 可溶性聚酰亚胺的制备及其在液晶显示器上的潜在应用[J]. 高分子学报,2009,52(6):566.
16 Xia S, Yi L, Sun Z, et al. Synthesis and characterisation of rubbing-resistant polyimides with naphthalimide side-chain for liquid-crystal alignment layers[J]. Liquid Crystals, 2013,40(6):756.
17 Hwang S J, Chen T A, Lin K R, et al. Ultraviolet-light-treated polyimide alignment layers forpolarization-independentliquidcrystal Fresnel lenses[J].Appl Phys B,2012,107(1):151.
18 Li Z S ,Zhao Y J, Jia X N, et al. Development of molecular dyna-mics computer simulation[J]. Mechan Management Development,2008,23(2):174(in Chinese).
李卓谡,赵玉洁,贾晓娜,等.分子动力学计算机模拟技术进展[J].机械管理开发,2008,23(2):174.
19 金日光,化幼卿.高分子物理[M].北京:化学工业出版社,2006:135.
20 陈敏伯.计算化学:从理论化学到分子模拟[M].北京:科学出版社,2009:51.
21 Jawalkar S S,Adoor S G, Sairam M, et al.Molecular modeling on the binary blend compatibilityofpoly(vinylalcohol)andpoly(methylmethacrylate):An atomistic simulation and thermodynamic approach[J]. J Phys Chem B,2005,109(32):15611.
22 Wang Y H, Li P, Sun Q, et al. prediction the glass transition temperature of pet by molecular dynamics simulation[J]. J Qufu Normal University:Nat Sci,2014,40(1):74(in Chinese).
王玉花, 李平, 孙巧, 等. 聚对苯二甲酸乙二醇酯的玻璃化转变行为的分子动力学模拟[J]. 曲阜师范大学学报:自然科学版,2014,40(1):74.
23 Li G Z,Shen Y X,Zhan M S.Study on performance of thermal insulation of aromatic polyimide foams[J]. J Mater Eng,2009,37(7):43(in Chinese).
李光珠,沈燕侠,詹茂盛.芳香族聚酰亚胺泡沫的隔热性能研究[J]. 材料工程,2009,37(7):43.