为进一步证实聚乙撑二氧噻吩(PEDOT)苯/醌式主链结构变化对PEDOT分子间作用力变化的影响,用分子力学与分子动力学方法,进行了PEDOT苯/醌式主链结构变化的分子动力学模拟,计算了苯/醌式二种主链结构的PEDOT单分子主链几何构象与多分子体系内聚能密度(CED)数值变化,研究了PEDOT主链结构变化与其分子间作用力之间的关系.结果表明:苯/醌武2种主链结构PEDOT的单链构象明显不同,发生苯/醌转变后,链起伏程度下降,刚性增强,PEDOT分子间范德华力作用半径受到影响,分子间作用力改变;醌式结构PEDOT的CED恒大于苯式结构PEDOT的CED,增加了40.5%～64.2%,分子间作用力增大:计算结果与实验结果相吻合.
参考文献
| [1] | Fabrication and characterization of OLEDs using PEDOT:PSS and MWCNT nanocomposites[J].Composites science and technology,2008(14):p.2837. |
| [2] | Alexander Colsmann;Florian Stenzel;Gerhard Balthasar;Hung Do;Uli Lemmer .Plasma patterning of Poly(3,4-ethylenedioxythiophene):Poly(styrenesulfonate) anodes for efficient polymer solar cells[J].Thin Solid Films: An International Journal on the Science and Technology of Thin and Thick Films,2009(5):1750-1752. |
| [3] | Timpanaro S;Kemerink M;Touwslager FJ;De Kok MM;Schrader S .Morphology and conductivity of PEDOT/PSS films studied by scanning-tunneling microscopy[J].Chemical Physics Letters,2004(4-6):339-343. |
| [4] | Ouyang BY;Chi CW;Chen FC;Xi QF;Yang Y .High-conductivity poly (3,4-ethylenedioxythiophene): poly(styrene sulfonate) film and its application in polymer optoelectronic devices[J].Advanced functional materials,2005(2):203-208. |
| [5] | Wichiansee, Wijittra;Sirivat, Anuvat .Electrorheological properties of poly(dimethylsiloxane) and poly(3,4-ethylenedioxy thiophene)/poly(stylene sulfonic acid)/ethylene glycol blends[J].Materials science & engineering, C. Biomimetic and supramolecular systems,2009(1):78-84. |
| [6] | Xiangjun Wang;Erik Perzon;Juan Luis Delgado;Pilar de la Cruz;Fengling Zhang;Fernando Langa;Mats Andersson;Olle Inganas .Infrared photocurrent spectral response from plastic solar cell with low-band-gap polyfluorene and fullerene derivative[J].Applied physics letters,2004(21):5081-5083. |
| [7] | Jitendra Kumar;Rajiv K. Singh;Ramadhar Singh;R.C. Rastogi;Vikram Kumar .Effect of FeCl_3 on the stability of π-conjugation of electronic polymer[J].Corrosion Science: The Journal on Environmental Degradation of Materials and its Control,2008(2):301-308. |
| [8] | 李蛟,刘俊成,高从堦,孙海滨.山梨醇掺杂对PEDOT：PSS薄膜结构与性能的影响[J].材料科学与工艺,2010(05):685-689,694. |
上一张
下一张
上一张
下一张
计量
- 下载量()
- 访问量()
文章评分
- 您的评分：
-
10%
-
20%
-
30%
-
40%
-
50%