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[1]樊庆春,胡芽,何敏,等.环碳酸酯型聚氨酯的玻璃化温度分子模拟[J].武汉工程大学学报,2014,(05):5-8.[doi:103969/jissn16742869201405002]
　FAN Qing chun,HU Y ..Molecular simulation of glass transition temperature of nonisocyanate polyurethane[J].Journal of Wuhan Institute of Technology,2014,(05):5-8.[doi:103969/jissn16742869201405002]
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环碳酸酯型聚氨酯的玻璃化温度分子模拟(/HTML)
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《武汉工程大学学报》[ISSN:1674-2869/CN:42-1779/TQ]

卷:
期数:
2014年05期
页码:
5-8
栏目:
化学与化学工程
出版日期:
2014-05-31

文章信息/Info

Title:
Molecular simulation of glass transition temperature of nonisocyanate polyurethane
文章编号:
16742869(2014)05000504
作者:
樊庆春1; 2; 胡芽1; 2; 何敏1; 2; 王于敏1; 2
1.武汉工程大学化工与制药学院,湖北 武汉 430074;2.绿色化工过程教育部重点实验室（武汉工程大学）,湖北 武汉430074
Author(s):
FAN Qingchun1; 2; HU Y 1.
School of Chemical Engineering and Pharmacy,Wuhan Institute of Technology,Wuhan 430074,China；2.Key Laboratory of Green Chemical Process(Wuhan Institute of Technology),Ministry of Education,Wuhan 430074,Chinaa1，2,HE Min1，2,WANG Yumin1，2
关键词:
非异氰酸酯聚氨酯; 分子模拟; 玻璃化温度; 旋转异构态
Keywords:
nonisocyanate polyurethane; epoxy resin; molecular simulation; glass transition temperature; rotational isomeric state
分类号:
TQ322.4
DOI:
103969/jissn16742869201405002
文献标志码:
A
摘要:
非异氰酸酯环碳酸酯型路线合成聚氨酯不同于传统异氰酸酯合成聚氨酯,为研究非异氰酸酯合成聚氨酯的分子结构的反应合成机理，提出一种分子模拟法预测线型非异氰酸酯聚氨酯的玻璃化温度.首先通过软件建立非异氰酸酯聚氨酯的分子结构模型,基于Monte Carlo方法建立典型的构象结构,再通过分子动力学模拟得到不同温度条件下体积,最后通过体积-温度曲线的转折点确定玻璃化温度.结果表明:两种线型结构的非异氰酸酯聚氨酯的模拟值与实验值吻合较好,两种刚性结构的非异氰酸酯聚氨酯的模拟值与实验值有较大偏差;分子模拟方法可以应用于聚合物结构与性质的研究中.
Abstract:
A method was put forward to predict the glass transition temperature of nonisocyanate polyurethane.Firstly,nonisocyanate polyurethane molecular structure model was constructed with Materials Studio 4.2 software based on DREIDING molecular field and typical conformation structures were set up by Monte Carlo method.Then the molecular volumes at different temperatures were determined through molecular dynamics simulation and the glass transition temperatures were calculated as turning point of the volume  temperature figures.The results show that simulation values of the glass transition temperatures fit in well with the experimental values for nonisocyanate polyurethane composed of flexible chain structure; while there is deviation between simulation values of the glass transition temperatures and the experimental values for nonisocyanate polyurethane composed of rigid chain structure; the calculated glass transition temperatures coincide with the experimental results,which indicates that the molecular simulation method can be used to study the structures and properties of polymers.

参考文献/References:

［1］HAN J,GEE R H,BOYD R H.Glass transition temperatures of polymers from molecular dynamics simulations［J］.Macromolecular,1994,27:77817784.［2］YANG H,LI Z,QIAN H J,et al.Molecular dynamics simulation studies of hinary blend miscibility of poly(3hydroxybutyrate) and poly(ethylene oxide)［J］.Polymer,2004,45:453457.［3］POZUELO J,BASELGA J.Glass transition temperature of low molecular weight poly(3aminopropyl methyl siloxane).A molecular dynamics study［J］.Polymer,2004,45:453457.［4］LIAN T,YANG X,ZHANG X.Prediction of polyimide materials with high glass transition temperatures［J］.J Polym Sci Part B:Port B:Polym Phys,2001,39:22432251.［5］BARTON J M,DEAZLE A S.The application of molecular simulation to the rational design of new materials:2.Prediction of the physicomechanical properties of linear epoxy systems［J］.Polymer,1997,38(17):43054310.［6］BARTON J M,DEAZLE A S.The application of molecular simulation to the rational design of new materials:1.Structure and modeling studies of linear epoxy systems ［J］.Polymer,1994,35(20):43264333.［7］BUNGO O.Synthesis and crossing reaction of poly(hydroxyurethane) bearing a secondary amine structure in the main chain\[J\].Journal of Polymer Science Part A:Polymer Chemistry,2005，23:58995905.［8］LEACH A R.Molecular modeling principles and application［M］.Harlow: Pearson Education Limited,2001.［9］FRENKEL D,SMIT B.Understanding molecular simulation from algorithms to applications［M］.2nd ed.San Diego:Academic Press,2002.

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备注/Memo

备注/Memo:
收稿日期：20140410作者简介：樊庆春（1974），男，山东郓城人，副教授，博士，硕士研究生导师.研究方向：功能聚合物材料、高性能涂料与工程胶粘剂的制备及应用.
更新日期/Last Update: 2014-06-15