Role of Edge Oxygen Atoms on the Adhesive Interaction between Carbon Fiber and Epoxy Resin
Role of Edge Oxygen Atoms on the Adhesive Interaction between Carbon Fiber and Epoxy Resin
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DOI：
10.1021/jp407835d
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发表时间：
2013-11-28
影响因子：
3.7
通讯作者：
Yoshizawa, Kazunari
中科院分区：
文献类型：
--
作者：
Semoto, Takayuki;Tsuji, Yuta;Yoshizawa, Kazunari
采用密度泛函理论研究了碳纤维与环氧树脂的粘接机理。碳纤维的表面结构由OH和COOH基团官能化的石墨的扶手椅边缘结构模拟。通过密度泛函理论计算，建立了两个真实的碳表面与环氧树脂的粘附界面模型。基于碳表面与树脂之间的结合能（E-b）以及作用在界面处的最大粘附力（F-max）来评价模型界面的粘附性能。E-b的计算值对于OH-官能化的表面为13.8 kcal/mol，对于COOH-官能化的表面为19.1 kcal/mol。每个氢键的结合能计算为6.9 kcal/mol（OH模型;两个H-键）和6.3 kcal/mol（COOH模型;三个H-键），这两者对于典型的OH中心点中心点O氢键的键能几乎是相似的和合理的。从能量-位移图中得到的粘附力-位移曲线的分析表明，OH模型的F-max为0.52 nN，COOH模型的F-max为0.70 nN。计算出的粘合性能与先前报道的氧化铝表面和环氧树脂之间的界面的粘合性能非常一致[J. Phys. Chem. C 2011，115，11701]，强烈表明含氧官能团之间的氢键在碳纤维/环氧树脂体系中的粘合相互作用中起着至关重要的作用。
A mechanism of the adhesion between carbon fiber and epoxy resin is studied by using density functional theory (DFT) calculations. Surface structures of carbon fiber were modeled by the armchair-edge structure of graphite functionalized with OH and COOH groups. DFT calculations were performed to construct two realistic models of adhesion interface consisting of the functionalized carbon surface and a fragment of epoxy resin. Adhesive properties of the model interfaces were evaluated based on the binding energy (E-b) between the carbon surface and the resin as well as the maximum adhesive force (F-max) acting at the interface. Calculated values of E-b are 13.8 kcal/mol for the OH-functionalized surface and 19.1 kcal/mol for the COOH-functionalized surface. The binding energy per hydrogen bond is calculated to be 6.9 kcal/mol (OH model; two H-bonds) and 6.3 kcal/mol (COOH model; three H-bonds), both of which are virtually similar and reasonable for the bond energy of a typical OH center dot center dot center dot O hydrogen bond. Analysis of adhesive force-displacement curves derived from energy-displacement plots revealed that F-max is 0.52 nN for the OH model and 0.70 nN for the COOH model. Calculated adhesive properties are in good agreement with those previously reported for the interface between an aluminum oxide surface and an epoxy resin [J. Phys. Chem. C 2011, 115, 11701], strongly suggesting that hydrogen bonds between the oxygen-containing functional groups play a crucial role in the adhesive interaction in the carbon fiber/epoxy resin system.