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模拟分子的结构和行为有助于更深刻地分析空间电荷陷阱性能变化的微观机理. 利用Materials studio软件建立聚乙烯模型，通过分子链段运动产生的能量和自由体积变化对微观结构和电荷陷阱进行分析. 结果表明：温度由298 K逐渐升高至363 K的过程中，聚合物分子热运动加剧导致的滑移扩散现象，使自由体积和陷阱能级在363 K处分别出现1542.073和0.66 eV的最大值和最小值. 然而在Z轴方向施加0.0007 Hartree/Bohr（1 Hartree/Bohr = 5.21011 V/m） 电场作用时，由于电致伸缩产生Maxwell应力，使分子链段出现局部有序排列，增大范德瓦耳斯能至-360.18 kcal/mol（1 kcal/mol = 4.18 kJ/mol），而自由体积降低了279.773，导致陷阱能级减小0.45 eV. 当363 K和0.0007 Hartree/Bohr联合作用时，聚乙烯的陷阱能级相比同温无电场作用降低0.17 eV. 分子模拟结果与实测结果相符. 利用分子热运动和电致伸缩效应，初步探讨了材料自由体积和范德瓦耳斯相互作用能变化的微观机理，证实分子链段运动改变了微观结构，从而影响电荷陷阱特性. 并且与温度相比，电场作用会使材料产生更低能级的空间电荷陷阱.The simulations of the structure and behavior of the molecule in the simulation software are an effective way to analyze the microscopic mechanism associated with performance change of space charge trap in the polymer. To achieve this, in this paper we first present the polyethylene molecular model which is developed by using the simulation software Materials Studio (MS). Then, the microstructure and property of space charge trap are analyzed by the changes with the energy and the free volume in the polyethylene due to the chain segment motion under the universal force field (UFF), respectively. Some important findings are extracted from simulation results. First, in the process of the temperature gradually increasing from 298 K to 363 K, the phenomena of slippage and diffusion of the molecule due to the enhanced thermal motion of molecules are observed. These phenomena lead to the free volume increasing and the space charge trap energy level decreasing gradually, whose maximum value is 1542.073 and the minimum value is 0.66 eV when the temperature is 363 K. Second, when an electrostatic field of 0.0007 Hartree/Bohr is applied to the polymer, molecular chain segments are oriented by the Maxwell stress that is generated by the electric effect. Molecular chain segment orientations induce the van der Waals interaction energy to increase to -360.18 kcal/mol (1 kcal/mol = 4.18 kJ/mol), the free volume to decrease by 279.77 3, and the space charge trap energy level to decrease by 0.45 eV. Third, by comparing the cases of applying the temperature field and the electric field to the polyethylene, it is found that the electric field has stronger effect on charge trap. Specifically, the space charge trap energy level of the polyethylene associated with 0.0007 Hartree/Bohr electric field is reduced by 0.17 eV compared with that associated with the temperature of 363 K. Moreover, simulation results and measured results are compared with each other and they are well consistent. Finally, it is concluded that using electric effect and molecular thermodynamic movement is an very effective way to analyze the microscopic mechanism of changes with free volume and van der Waals interaction energy. This analysis confirms that molecular motion changes the microstructure of the polyethylene and generates charge traps. In addition, it confirms that the influence of the electric field on the polyethylene generates the lower level of space charge trap than the effect of the temperature field.
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Keywords:
- space charge traps /
- microstructure /
- chain segment movement /
- free volume
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[2] Guo J H 2014 M. S. Thesis (Harbin: Harbin University of Science and Technology) (in Chinese) [国家辉 2014 硕士学位论文 (哈尔滨: 哈尔滨理工大学)]
[3] Tian F Q 2012 Ph. D. Dissertation (Beijing: Beijing Jiaotong University) (in Chinese) [田付强 2012 博士学位论文 (北京: 北京交通大学)]
[4] Le Gressus C, Blaise G 1992 IEEE Trans. Electr. Insul. 27 472
[5] Damamme G, Le Gressus C, De Reggi A S 1997 IEEE Trans. Dielectr. Electr. Insul. 4 558
[6] Zhu Z E, Zhang Y W, An Z L, Zheng F H 2012 Acta Phys. Sin. 61 067701 (in Chinese) [朱智恩, 张冶文, 安振连, 郑飞虎 2012 61 067701]
[7] Tu D M, Wang X S, Kan L, Liu D 1993 Proc. Chin. Soc. Elect. Eng. 13 7 (in Chinese) [屠德民, 王新生, 阚林, 刘东 1993 中国电机工程学报 13 7]
[8] Li W, Liao R J, Yuan X J, Huang J, Cao D K, Hao J 2012 Proc. Chin. Soc. Elect. Eng. 32 145 (in Chinese) [李伟, 廖瑞金, 袁秀娟, 黄金, 曹登焜, 郝建 2012 中国电机工程学报 32 145]
[9] Liao R J, Nie S J, Zhou T C, Yang L J, Yuan L 2013 J. Chongqing University 36 78 (in Chinese) [廖瑞金, 聂仕军, 周天春, 杨丽君, 袁磊 2013 重庆大学学报 36 78]
[10] Alghamdi H A, Chen G 2014 Annual Report Conference on Electrical Insulation and Dielectric Phenomena Des Moines, IA, USA, October 19-22, 2014 p421
[11] Dissado L A, Mazzanti G, Montanari G C 1997 IEEE Trans. Dielectr. Electr. Insul. 4 496
[12] Liu N, Chen G 2013 Annual Report Conference on Electrical Insulation and Dielectric Phenomena, Shenzhen, China, October 20-23, 2013 p800
[13] Gong B, Zhang Y W, Zheng F H, Xiao C, Wu C S 2006 J. Material Science Engineering 24 109 (in Chinese) [宫斌, 张冶文, 郑飞虎, 肖春, 吴长顺 2006 材料科学与工程学报 24 109]
[14] Kang J W, Choi K, Jo W H, Hsu S L 1998 Polymer 39 7079
[15] Qiu C R, Cao X L 2011 Electrical Insulation Test Technology Third Edition (Beijing: China Machine Press) p5 (in Chinese) [邱昌荣, 曹晓珑 2011 电气绝缘测试技术 (北京: 机械工业出版社) 第5页]
[16] Ishii R, Tomioka J, Banmongkol C, Mori T, Mizutani T, Ishioka M 1998 Proceedings of 1998 International Symposium on Electrical Insulating Materials, in conjunction with 1998 Asian International Conference on Dielectrics and Electrical Insulation and the 30th Symposium on Electrical Insulating Materials Toyohashi, Japan, September 27-30, 1998 p235
[17] Sun W F, Wang X 2013 Acta Phys. Sin. 62 186202 (in Chinese) [孙伟峰, 王暄 2013 62 186202]
[18] Jia H P, Su X J, Hou G L, Cao X P, Bi S, Liu Z H 2013 J. Chem. Ind. Eng. 64 1862 (in Chinese) [贾海鹏, 苏勋家, 侯根良, 曹小平, 毕松, 刘朝辉 2013 化工学报 64 1862]
[19] Liao R J, Zhu M Z, Yan J M, Yang L J, Zhou X 2011 Acta Chimica. Sin. 69 163 (in Chinese) [廖瑞金, 朱孟兆, 严家明, 杨丽君, 周欣 2011 化学学报 69 163]
[20] Yu X, Han M, Yang X Z 2011 Chemical J. Chinese Universities 32 180 (in Chinese) [余翔, 韩铭, 杨小震 2011 高等学校化工学报 32 180]
[21] Zhu P P, Yang H Y, He P S 2005 Polymer Bulletin 5 147 (in Chinese) [朱平平, 杨海洋, 何平笙 2005 高分子通报 5 147]
[22] Rappe A K, Casewit C J, Colwell K S, GoddardIII W A, Skiff W M 1992 J. Am. Chem. Soc. 114 10024
[23] Boek E S, Coveney P V, Skipper N T 1995 Langmuir 11 4629
[24] Huang X F 2014 M. S. Thesis (Chengdu: Southwest Jiaotong University) (in Chinese) [黄晓峰 2014 硕士学位论文 (成都: 西南交通大学)]
[25] Li C M 2007 Chemical Basics of Polymer Insulation Materials (1st Ed.) (Harbin: Harbin Institute of Technology Press) pp200-220 (in Chinese) [李长明 2007 高分子绝缘材料化学基础 (第一版) (哈尔滨: 哈尔滨工业大学出版社) 第200-220 页]
[26] Qiu F S 2012 M. S. Thesis (Guangzhou: South China University of Technology) (in Chinese) [邱福生 2012 硕士学位论文 (广州: 华南理工大学)]
[27] Dong S J 2011 Ph. D. Dissertation (Changchun: Jilin University) (in Chinese) [董仕晋 2011 博士学位论文 (长春: 吉林大学)]
[28] Tu D M, Wang X, L Z P, Wu K, Peng Z R 2012 Acta Phys. Sin. 61 017104 (in Chinese) [屠德民, 王霞, 吕泽鹏, 吴锴, 彭宗仁 2012 61 017104]
[29] Shen Z J, Luo Z Y, Zhan W P, Chen T B, Chu X L, Yu Y Y, Ouyang B H, Li J Y 2016 Proc. Chin. Soc. Elect. Eng. 36 5382 (in Chinese) [申作家, 罗智奕, 詹威鹏, 陈腾彪, 褚学来, 余盈荧, 欧阳本红, 李建英 2016 中国电机工程学报 36 5382]
[30] Boustead I, Charlesby A 1970 Proc. Roy. Soc. A 316 291
[31] He L J 2010 Ph. D. Dissertation (Harbin: Harbin University of Science and Technology) (in Chinese) [何丽娟 2010 博士学位论文 (哈尔滨: 哈尔滨理工大学)]
[32] Peng S Y 2014 M. S. Thesis (Harbin: Harbin University of Science and Technology) (in Chinese) [彭斯远 2014 硕士学位论文 (哈尔滨: 哈尔滨理工大学)]
[33] Chen J D, Liu Z Y 1982 Dielectric Physics First Edition (Beijing: China Machine Press) pp219-231 (in Chinese) [陈季丹, 刘子玉 1982 电介质物理学 (北京: 机械工业出版社) 第219-231页]
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[1] Tang C, Liao R J, Zhou T C, Chen G, Yang L J 2012 Proc. Chin. Soc. Elect. Eng. 32 188 (in Chinese) [唐超, 廖瑞金, 周天春, Chen George, 杨丽君 2012 中国电机工程学报 32 188]
[2] Guo J H 2014 M. S. Thesis (Harbin: Harbin University of Science and Technology) (in Chinese) [国家辉 2014 硕士学位论文 (哈尔滨: 哈尔滨理工大学)]
[3] Tian F Q 2012 Ph. D. Dissertation (Beijing: Beijing Jiaotong University) (in Chinese) [田付强 2012 博士学位论文 (北京: 北京交通大学)]
[4] Le Gressus C, Blaise G 1992 IEEE Trans. Electr. Insul. 27 472
[5] Damamme G, Le Gressus C, De Reggi A S 1997 IEEE Trans. Dielectr. Electr. Insul. 4 558
[6] Zhu Z E, Zhang Y W, An Z L, Zheng F H 2012 Acta Phys. Sin. 61 067701 (in Chinese) [朱智恩, 张冶文, 安振连, 郑飞虎 2012 61 067701]
[7] Tu D M, Wang X S, Kan L, Liu D 1993 Proc. Chin. Soc. Elect. Eng. 13 7 (in Chinese) [屠德民, 王新生, 阚林, 刘东 1993 中国电机工程学报 13 7]
[8] Li W, Liao R J, Yuan X J, Huang J, Cao D K, Hao J 2012 Proc. Chin. Soc. Elect. Eng. 32 145 (in Chinese) [李伟, 廖瑞金, 袁秀娟, 黄金, 曹登焜, 郝建 2012 中国电机工程学报 32 145]
[9] Liao R J, Nie S J, Zhou T C, Yang L J, Yuan L 2013 J. Chongqing University 36 78 (in Chinese) [廖瑞金, 聂仕军, 周天春, 杨丽君, 袁磊 2013 重庆大学学报 36 78]
[10] Alghamdi H A, Chen G 2014 Annual Report Conference on Electrical Insulation and Dielectric Phenomena Des Moines, IA, USA, October 19-22, 2014 p421
[11] Dissado L A, Mazzanti G, Montanari G C 1997 IEEE Trans. Dielectr. Electr. Insul. 4 496
[12] Liu N, Chen G 2013 Annual Report Conference on Electrical Insulation and Dielectric Phenomena, Shenzhen, China, October 20-23, 2013 p800
[13] Gong B, Zhang Y W, Zheng F H, Xiao C, Wu C S 2006 J. Material Science Engineering 24 109 (in Chinese) [宫斌, 张冶文, 郑飞虎, 肖春, 吴长顺 2006 材料科学与工程学报 24 109]
[14] Kang J W, Choi K, Jo W H, Hsu S L 1998 Polymer 39 7079
[15] Qiu C R, Cao X L 2011 Electrical Insulation Test Technology Third Edition (Beijing: China Machine Press) p5 (in Chinese) [邱昌荣, 曹晓珑 2011 电气绝缘测试技术 (北京: 机械工业出版社) 第5页]
[16] Ishii R, Tomioka J, Banmongkol C, Mori T, Mizutani T, Ishioka M 1998 Proceedings of 1998 International Symposium on Electrical Insulating Materials, in conjunction with 1998 Asian International Conference on Dielectrics and Electrical Insulation and the 30th Symposium on Electrical Insulating Materials Toyohashi, Japan, September 27-30, 1998 p235
[17] Sun W F, Wang X 2013 Acta Phys. Sin. 62 186202 (in Chinese) [孙伟峰, 王暄 2013 62 186202]
[18] Jia H P, Su X J, Hou G L, Cao X P, Bi S, Liu Z H 2013 J. Chem. Ind. Eng. 64 1862 (in Chinese) [贾海鹏, 苏勋家, 侯根良, 曹小平, 毕松, 刘朝辉 2013 化工学报 64 1862]
[19] Liao R J, Zhu M Z, Yan J M, Yang L J, Zhou X 2011 Acta Chimica. Sin. 69 163 (in Chinese) [廖瑞金, 朱孟兆, 严家明, 杨丽君, 周欣 2011 化学学报 69 163]
[20] Yu X, Han M, Yang X Z 2011 Chemical J. Chinese Universities 32 180 (in Chinese) [余翔, 韩铭, 杨小震 2011 高等学校化工学报 32 180]
[21] Zhu P P, Yang H Y, He P S 2005 Polymer Bulletin 5 147 (in Chinese) [朱平平, 杨海洋, 何平笙 2005 高分子通报 5 147]
[22] Rappe A K, Casewit C J, Colwell K S, GoddardIII W A, Skiff W M 1992 J. Am. Chem. Soc. 114 10024
[23] Boek E S, Coveney P V, Skipper N T 1995 Langmuir 11 4629
[24] Huang X F 2014 M. S. Thesis (Chengdu: Southwest Jiaotong University) (in Chinese) [黄晓峰 2014 硕士学位论文 (成都: 西南交通大学)]
[25] Li C M 2007 Chemical Basics of Polymer Insulation Materials (1st Ed.) (Harbin: Harbin Institute of Technology Press) pp200-220 (in Chinese) [李长明 2007 高分子绝缘材料化学基础 (第一版) (哈尔滨: 哈尔滨工业大学出版社) 第200-220 页]
[26] Qiu F S 2012 M. S. Thesis (Guangzhou: South China University of Technology) (in Chinese) [邱福生 2012 硕士学位论文 (广州: 华南理工大学)]
[27] Dong S J 2011 Ph. D. Dissertation (Changchun: Jilin University) (in Chinese) [董仕晋 2011 博士学位论文 (长春: 吉林大学)]
[28] Tu D M, Wang X, L Z P, Wu K, Peng Z R 2012 Acta Phys. Sin. 61 017104 (in Chinese) [屠德民, 王霞, 吕泽鹏, 吴锴, 彭宗仁 2012 61 017104]
[29] Shen Z J, Luo Z Y, Zhan W P, Chen T B, Chu X L, Yu Y Y, Ouyang B H, Li J Y 2016 Proc. Chin. Soc. Elect. Eng. 36 5382 (in Chinese) [申作家, 罗智奕, 詹威鹏, 陈腾彪, 褚学来, 余盈荧, 欧阳本红, 李建英 2016 中国电机工程学报 36 5382]
[30] Boustead I, Charlesby A 1970 Proc. Roy. Soc. A 316 291
[31] He L J 2010 Ph. D. Dissertation (Harbin: Harbin University of Science and Technology) (in Chinese) [何丽娟 2010 博士学位论文 (哈尔滨: 哈尔滨理工大学)]
[32] Peng S Y 2014 M. S. Thesis (Harbin: Harbin University of Science and Technology) (in Chinese) [彭斯远 2014 硕士学位论文 (哈尔滨: 哈尔滨理工大学)]
[33] Chen J D, Liu Z Y 1982 Dielectric Physics First Edition (Beijing: China Machine Press) pp219-231 (in Chinese) [陈季丹, 刘子玉 1982 电介质物理学 (北京: 机械工业出版社) 第219-231页]
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